Structure of screw dislocation core in Ta at high pressure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Shaofeng, E-mail: sfwang@cqu.edu.cn; Jiang, Na; Wang, Rui

2014-03-07

The core structure and Peierls stress of the 1/2 〈111〉(110) screw dislocation in Ta have been investigated theoretically using the modified Peierls–Nabarro theory that takes into account the discreteness effect of crystal. The lattice constants, the elastic properties, and the generalized-stacking-fault energy(γ-surface) under the different pressures have been calculated from the electron density functional theory. The core structure of dislocation is determined by the modified Peierls equation, and the Peierls stress is evaluated from the dislocation energy that varies periodically as dislocation moves. The results show the core width and Peierls stress in Ta are weakly dependent of the pressuremore » up to 100 GPa when the length and stress are measured separately by the Burgers vector b and shear modulus μ. This indicates that core structure is approximately scaling invariant for the screw dislocation in Ta. The scaled plasticity of Ta changes little in high pressure environment.« less

Geometrically Constructed Markov Chain Monte Carlo Study of Quantum Spin-phonon Complex Systems

NASA Astrophysics Data System (ADS)

Suwa, Hidemaro

2013-03-01

We have developed novel Monte Carlo methods for precisely calculating quantum spin-boson models and investigated the critical phenomena of the spin-Peierls systems. Three significant methods are presented. The first is a new optimization algorithm of the Markov chain transition kernel based on the geometric weight allocation. This algorithm, for the first time, satisfies the total balance generally without imposing the detailed balance and always minimizes the average rejection rate, being better than the Metropolis algorithm. The second is the extension of the worm (directed-loop) algorithm to non-conserved particles, which cannot be treated efficiently by the conventional methods. The third is the combination with the level spectroscopy. Proposing a new gap estimator, we are successful in eliminating the systematic error of the conventional moment method. Then we have elucidated the phase diagram and the universality class of the one-dimensional XXZ spin-Peierls system. The criticality is totally consistent with the J1 -J2 model, an effective model in the antiadiabatic limit. Through this research, we have succeeded in investigating the critical phenomena of the effectively frustrated quantum spin system by the quantum Monte Carlo method without the negative sign. JSPS Postdoctoral Fellow for Research Abroad

Polymorphic transformation of dense ZnO nanoparticles: Implications for chair/boat-type Peierls distortions of AB semiconductor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, S.-Y.; Shen Pouyan; Jiang Jianzhong

2004-12-08

Peierls distortion path was proved experimentally for dense ZnO nanoparticles prepared by static compression. Electron irradiation caused rock salt (R) to wurtzite (W) transition, following preferential (11-bar1){sub R}//(01-bar11){sub W}; [011]{sub R}//[1-bar21-bar3]{sub W} and then transformation strain induced (111-bar){sub R}//(1-bar011){sub W}; [011]{sub R}//[011-bar1]{sub W}. The two relationships can be rationalized by specified extent of chair- and boat-type Peierls distortions accompanied with band gap opening and intermediate {l_brace}111{r_brace}{sub R} slip for energetically favorable {l_brace}111{r_brace}{sub R}/(01-bar11){sub W} match.

Test of the Peierls-Nabarro model for dislocations in silicon

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ren, Q.; Joos, B.; Duesbery, M.S.

1995-11-01

We show, using an atomistic model with a Stillinger-Weber potential (SWP), that in the absence of reconstruction, the basic assumption of the Peierls-Nabarro (PN) model that the dislocation core is spread within the glide plane is verified for silicon. The Peierls stress (PS) obtained from the two models are in quantitative agreement ({approx}0.3{mu}), when restoring forces obtained from first principles generalized stacking-fault energy surfaces are used in the PN model [B. Joos, Q. Ren, and M. S. Duesbery, Phys. Rev. B {bold 50}, 5890 (1994)]. The PS was found to be isotropic in the glide plane. Within the SWP modelmore » no evidence of dissociation in the shuffle dislocations is found but glide sets do separate into two partials.« less

Interaction of charge carriers with lattice and molecular phonons in crystalline pentacene

NASA Astrophysics Data System (ADS)

Girlando, Alberto; Grisanti, Luca; Masino, Matteo; Brillante, Aldo; Della Valle, Raffaele G.; Venuti, Elisabetta

2011-08-01

The computational protocol we have developed for the calculation of local (Holstein) and non-local (Peierls) carrier-phonon coupling in molecular organic semiconductors is applied to both the low temperature and high temperature bulk crystalline phases of pentacene. The electronic structure is calculated by the semimpirical INDO/S (Intermediate Neglect of Differential Overlap with Spectroscopic parametrization) method. In the phonon description, the rigid molecule approximation is removed, allowing mixing of low-frequency intra-molecular modes with inter-molecular (lattice) phonons. A clear distinction remains between the low-frequency phonons, which essentially modulate the transfer integral from a molecule to another (Peierls coupling), and the high-frequency intra-molecular phonons, which modulate the on-site energy (Holstein coupling). The results of calculation agree well with the values extracted from experiment. The comparison with similar calculations made for rubrene allows us to discuss the implications for the current models of mobility.

Peculiarities of dislocation motion in aluminum with allowance for the Peierls relief in the presence of ultrasound

NASA Astrophysics Data System (ADS)

Arakelyan, M. M.

2017-11-01

The effect of ultrasound on motion of the Frenkel-Kontorova dislocations in aluminum has been studied with inclusion of the Peierls relief. A dislocation moves at a variable rate when overcoming the Peierls barrier. The dislocation mean free path is changed under action of ultrasound at various frequencies comparable to the dislocation transition time to a neighboring valley. The stress-strain dependences have been obtained for high and low strain rates. In both the cases, a disordering takes place; however, the disordering rates and characters are different. At the resonance frequency, the strain resistance decreases, the hardening stage is shortened and the disordering stage is elongated. The dependence of the coefficient of hardening on coordinate has three segments different in characters. The coefficient of hardening decreases at the resonance frequency.

Symmetry-Breaking Phase Transition without a Peierls Instability in Conducting Monoatomic Chains

NASA Astrophysics Data System (ADS)

Blumenstein, C.; Schäfer, J.; Morresi, M.; Mietke, S.; Matzdorf, R.; Claessen, R.

2011-10-01

The one-dimensional (1D) model system Au/Ge(001), consisting of linear chains of single atoms on a surface, is scrutinized for lattice instabilities predicted in the Peierls paradigm. By scanning tunneling microscopy and electron diffraction we reveal a second-order phase transition at 585 K. It leads to charge ordering with transversal and vertical displacements and complex interchain correlations. However, the structural phase transition is not accompanied by the electronic signatures of a charge density wave, thus precluding a Peierls instability as origin. Instead, this symmetry-breaking transition exhibits three-dimensional critical behavior. This reflects a dichotomy between the decoupled 1D electron system and the structural elements that interact via the substrate. Such substrate-mediated coupling between the wires thus appears to have been underestimated also in related chain systems.

Efficient numerical technique for calculating the properties of interacting dimers in the Peierls-Hubbard model

NASA Astrophysics Data System (ADS)

Sous, John; Chakraborty, Monodeep; Krems, Roman; Berciu, Mona

2017-04-01

We develop a method to compute the Green's function for two particles in an infinite chain and coupled to phonons by interactions that modulate their hopping as described by the Peierls/Su-Schrieffer-Heeger (SSH) model. The method is based on a variational approximation to the Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy and is shown to agree with exact digaonalization calculations. We show that the properties of bipolarons arising in such models is qualitatively different from those of the well-studied Holstein bipolarons. In particular, we show that depending on the particle statistics, strongly bound bipolarons may or may not form. In the case of hard-core bosons, we demonstrate novel effects for dimers such as sharp transitions and self-trapping. In the case of soft-core particles/ spinfull fermions, we show that the mediated interactions lead to overscreeing of the bare Hubbard U repulsion resulting in the formation of strongly bound bipolarons. This work was supported by NSERC of Canada and the Stewart Blusson Quantum Matter Institute.

On the Yield Strength of Oceanic Lithosphere

NASA Astrophysics Data System (ADS)

Jain, C.; Korenaga, J.; Karato, S. I.

2017-12-01

The origin of plate tectonic convection on Earth is intrinsically linked to the reduction in the strength of oceanic lithosphere at plate boundaries. A few mechanisms, such as deep thermal cracking [Korenaga, 2007] and strain localization due to grain-size reduction [e.g., Ricard and Bercovici, 2009], have been proposed to explain this reduction in lithospheric strength, but the significance of these mechanisms can be assessed only if we have accurate estimates on the strength of the undamaged oceanic lithosphere. The Peierls mechanism is likely to govern the rheology of old oceanic lithosphere [Kohlstedt et al., 1995], but the flow-law parameters for the Peierls mechanism suggested by previous studies do not agree with each other. We thus reanalyze the relevant experimental deformation data of olivine aggregates using Markov chain Monte Carlo inversion, which can handle the highly nonlinear constitutive equation of the Peierls mechanism [Korenaga and Karato, 2008; Mullet et al., 2015]. Our inversion results indicate nontrivial nonuniqueness in every flow-law parameter for the Peierls mechanism. Moreover, the resultant flow laws, all of which are consistent with the same experimental data, predict substantially different yield stresses under lithospheric conditions and could therefore have different implications for the origin of plate tectonics. We discuss some future directions to improve our constraints on lithospheric yield strength.

Using nonequilibrium dynamics to probe competing orders in a Mott-Peierls system

DOE PAGES

Wang, Y.; Moritz, B.; Chen, C. -C.; ...

2016-02-24

Competition between ordered phases, and their associated phase transitions, are significant in the study of strongly correlated systems. Here, we examine one aspect, the nonequilibrium dynamics of a photoexcited Mott-Peierls system, using an effective Peierls-Hubbard model and exact diagonalization. Near a transition where spin and charge become strongly intertwined, we observe antiphase dynamics and a coupling-strength-dependent suppression or enhancement in the static structure factors. The renormalized bosonic excitations coupled to a particular photoexcited electron can be extracted, which provides an approach for characterizing the underlying bosonic modes. The results from this analysis for different electronic momenta show an uneven softeningmore » due to a stronger coupling near k F. As a result, this behavior reflects the strong link between the fermionic momenta, the coupling vertices, and ultimately, the bosonic susceptibilities when multiple phases compete for the ground state of the system.« less

Multiple crossovers and coherent states in a Mott-Peierls insulator

NASA Astrophysics Data System (ADS)

Nájera, O.; Civelli, M.; Dobrosavljević, V.; Rozenberg, M. J.

2018-01-01

We consider the dimer Hubbard model within dynamical mean-field theory to study the interplay and competition between Mott and Peierls physics. We describe the various metal-insulator transition lines of the phase diagram and the breakdown of the different solutions that occur along them. We focus on the specific issue of the debated Mott-Peierls insulator crossover and describe the systematic evolution of the electronic structure across the phase diagram. We found that at low intradimer hopping, the emerging local magnetic moments can unbind above a characteristic singlet temperature T*. Upon increasing the interdimer hopping, subtle changes occur in the electronic structure. Notably, we find Hubbard bands of a mix character with coherent and incoherent excitations. We argue that this state might be relevant for materials such as VO2 and its signatures may be observed in spectroscopic studies, and possibly through pump-probe experiments.

Structural instability in polyacene: A projector quantum Monte Carlo study

NASA Astrophysics Data System (ADS)

Srinivasan, Bhargavi; Ramasesha, S.

1998-04-01

We have studied polyacene within the Hubbard model to explore the effect of electron correlations on the Peierls' instability in a system marginally away from one dimension. We employ the projector quantum Monte Carlo method to obtain ground-state estimates of the energy and various correlation functions. We find strong similarities between polyacene and polyacetylene which can be rationalized from the real-space valence-bond arguments of Mazumdar and Dixit. Electron correlations tend to enhance the Peierls' instability in polyacene. This enhancement appears to attain a maximum at U/t~3.0, and the maximum shifts to larger values when the alternation parameter is increased. The system shows no tendency to destroy the imposed bond-alternation pattern, as evidenced by the bond-bond correlations. The cis distortion is seen to be favored over the trans distortion. The spin-spin correlations show that undistorted polyacene is susceptible to a spin-density-wave distortion for large interaction strength. The charge-charge correlations indicate the absence of a charge-density-wave distortion for the parameters studied.

Acceleration of the Particle Swarm Optimization for Peierls–Nabarro modeling of dislocations in conventional and high-entropy alloys

DOE PAGES

Pei, Zongrui; Max-Planck-Inst. fur Eisenforschung, Duseldorf; Eisenbach, Markus

2017-02-06

Dislocations are among the most important defects in determining the mechanical properties of both conventional alloys and high-entropy alloys. The Peierls-Nabarro model supplies an efficient pathway to their geometries and mobility. The difficulty in solving the integro-differential Peierls-Nabarro equation is how to effectively avoid the local minima in the energy landscape of a dislocation core. Among the other methods to optimize the dislocation core structures, we choose the algorithm of Particle Swarm Optimization, an algorithm that simulates the social behaviors of organisms. By employing more particles (bigger swarm) and more iterative steps (allowing them to explore for longer time), themore » local minima can be effectively avoided. But this would require more computational cost. The advantage of this algorithm is that it is readily parallelized in modern high computing architecture. We demonstrate the performance of our parallelized algorithm scales linearly with the number of employed cores.« less

Study of RE-garnets using BPW method

NASA Astrophysics Data System (ADS)

Goveas, Neena; Mukhopadhyay, P.; Mukhopadhyay, G.

1995-02-01

The magnetic susceptibility of rare-earth (Y and Lu) iron garnets is studied using a modified Bethe-Peierls-Weiss (BPW) approximation. The modifications enable us to incorporate the three exchange parameters Jad, Jaa and Jdd necessary to describe the systems. We get excellent fits to the experimental susceptibilities from which we determined the J-values. These also give excellent agreement with the spin wave dispersion relation constant D.

Magnetic Ordering under Strain and Spin-Peierls Dimerization in GeCuO3

NASA Astrophysics Data System (ADS)

Filippetti, Alessio; Fiorentini, Vincenzo

2007-05-01

Studying from first principles the competition between ferromagnetic (FM) and antiferromagnetic (AF) interactions in the charge-transfer-insulator GeCuO3, we predict that a small external pressure should switch the uniform AF ground state to FM, and estimate (using exchange parameters computed as a function of strain) the competing AF couplings and the transition temperature to the dimerized spin-Peierls state. Although idealized as a one-dimensional Heisenberg antiferromagnet, GeCuO3 is found to be influenced by nonideal geometry and side groups.

Directional Forces by Momentumless Excitation and Order-to-Order Transition in Peierls-Distorted Solids: The Case of GeTe

NASA Astrophysics Data System (ADS)

Chen, Nian-Ke; Li, Xian-Bin; Bang, Junhyeok; Wang, Xue-Peng; Han, Dong; West, Damien; Zhang, Shangbai; Sun, Hong-Bo

2018-05-01

Time-dependent density-functional theory molecular dynamics reveals an unexpected effect of optical excitation in the experimentally observed rhombohedral-to-cubic transition of GeTe. The excitation induces coherent forces along [001], which may be attributed to the unique energy landscape of Peierls-distorted solids. The forces drive the A1 g optical phonon mode in which Ge and Te move out of phase. Upon damping of the A1 g mode, phase transition takes place, which involves no atomic diffusion, defect formation, or the nucleation and growth of the cubic phase.

A mean field approach to the Ising chain in a transverse magnetic field

NASA Astrophysics Data System (ADS)

Osácar, C.; Pacheco, A. F.

2017-07-01

We evaluate a mean field method to describe the properties of the ground state of the Ising chain in a transverse magnetic field. Specifically, a method of the Bethe-Peierls type is used by solving spin blocks with a self-consistency condition at the borders. The computations include the critical point for the phase transition, exponent of magnetisation and energy density. All results are obtained using basic quantum mechanics at an undergraduate level. The advantages and the limitations of the approach are emphasised.

Using the level set method in slab detachment modeling

NASA Astrophysics Data System (ADS)

Hillebrand, B.; Geenen, T.; Spakman, W.; van den Berg, A. P.

2012-04-01

Slab detachment plays an important role in the dynamics of several regions in the world such as the Mediterranean-Carpathian region and the Anatolia-Aegean Region. It is therefore important to gain better insights in the various aspects of this process by further modeling of this phenomenon. In this study we model slab detachment using a visco-plastic composite rheology consisting of diffusion, dislocation and Peierls creep. In order to gain more control over this visco-plastic composite rheology, as well as some deterministic advantages, the models presented in this study make use of the level set method (Osher and Sethian J. Comp. Phys., 1988). The level set method is a computational method to track interfaces. It works by creating a signed distance function which is zero at the interface of interest which is then advected by the flow field. This does not only allow one to track the interface but also to determine on which side of the interface a certain point is located since the level set function is determined in the entire domain and not just on the interface. The level set method is used in a wide variety of scientific fields including geophysics. In this study we use the level set method to keep track of the interface between the slab and the mantle. This allows us to determine more precisely the moment and depth of slab detachment. It also allows us to clearly distinguish the mantle from the slab and have therefore more control over their different rheologies. We focus on the role of Peierls creep in the slab detachment process and on the use of the level set method in modeling this process.

From Atomistic Model to the Peierls-Nabarro Model with {γ} -surface for Dislocations

NASA Astrophysics Data System (ADS)

Luo, Tao; Ming, Pingbing; Xiang, Yang

2018-05-01

The Peierls-Nabarro (PN) model for dislocations is a hybrid model that incorporates the atomistic information of the dislocation core structure into the continuum theory. In this paper, we study the convergence from a full atomistic model to the PN model with {γ} -surface for the dislocation in a bilayer system. We prove that the displacement field and the total energy of the dislocation solution of the PN model are asymptotically close to those of the full atomistic model. Our work can be considered as a generalization of the analysis of the convergence from atomistic model to Cauchy-Born rule for crystals without defects.

Exact static solutions for discrete phi4 models free of the Peierls-Nabarro barrier: discretized first-integral approach.

PubMed

Dmitriev, S V; Kevrekidis, P G; Yoshikawa, N; Frantzeskakis, D J

2006-10-01

We propose a generalization of the discrete Klein-Gordon models free of the Peierls-Nabarro barrier derived in Spreight [Nonlinearity 12, 1373 (1999)] and Barashenkov [Phys. Rev. E 72, 035602(R) (2005)], such that they support not only kinks but a one-parameter set of exact static solutions. These solutions can be obtained iteratively from a two-point nonlinear map whose role is played by the discretized first integral of the static Klein-Gordon field, as suggested by Dmitriev [J. Phys. A 38, 7617 (2005)]. We then discuss some discrete phi4 models free of the Peierls-Nabarro barrier and identify for them the full space of available static solutions, including those derived recently by Cooper [Phys. Rev. E 72, 036605 (2005)] but not limited to them. These findings are also relevant to standing wave solutions of discrete nonlinear Schrödinger models. We also study stability of the obtained solutions. As an interesting aside, we derive the list of solutions to the continuum phi4 equation that fill the entire two-dimensional space of parameters obtained as the continuum limit of the corresponding space of the discrete models.

Quantum phase transitions of the one-dimensional Peierls-Hubbard model with next-nearest-neighbor hopping integrals

NASA Astrophysics Data System (ADS)

Otsuka, Hiromi

1998-06-01

We investigate two kinds of quantum phase transitions observed in the one-dimensional half-filled Peierls-Hubbard model with the next-nearest-neighbor hopping integral in the strong-coupling region U>>t, t' [t (t'), nearest- (next-nearest-) neighbor hopping; U, on-site Coulomb repulsion]. In the uniform case, with the help of the conformal field theory prediction, we numerically determine a phase boundary t'c(U/t) between the spin-fluid and the dimer states, where a bare coupling of the marginal operator vanishes and the low-energy and long-distance behaviors of the spin part are described by a free-boson model. To exhibit the conformal invariance of the systems on the phase boundary, a multiplet structure of the excitation spectrum of finite-size systems and a value of the central charge are also examined. The critical phenomenological aspect of the spin-Peierls transitions accompanied by the lattice dimerization is then argued for the systems on the phase boundary; the existence of logarithmic corrections to the power-law behaviors of the energy gain and the spin gap (i.e., the Cross-Fisher scaling law) are discussed.

Peierls instability as the insulating origin of the Na/Si(111)-(3 × 1) surface with a Na coverage of 2/3 monolayers

NASA Astrophysics Data System (ADS)

Kang, Myung Ho; Kwon, Se Gab; Jung, Sung Chul

2018-03-01

Density functional theory (DFT) calculations are used to investigate the insulating origin of the Na/Si(111)-(3 × 1) surface with a Na coverage of 2/3 monolayers. In the coverage definition, one monolayer refers to one Na atom per surface Si atom, so this surface contains an odd number of electrons (i.e., three Si dangling-bond electrons plus two Na electrons) per 3 × 1 unit cell. Interestingly, this odd-electron surface has been ascribed to a Mott-Hubbard insulator to account for the measured insulating band structure with a gap of about 0.8 eV. Here, we instead propose a Peierls instability as the origin of the experimental band gap. The concept of Peierls instability is fundamental in one-dimensional metal systems but has not been taken into account in previous studies of this surface. Our DFT calculations demonstrate that the linear chain structure of Si dangling bonds in this surface is energetically unstable with respect to a × 2 buckling modulation, and the buckling-induced band gap of 0.79 eV explains well the measured insulating nature.

CDW fluctuations and the pseudogap in the single-particle conductivity of quasi-1D Peierls CDW systems: II.

PubMed

Kupčić, I; Rukelj, Z; Barišić, S

2014-05-14

The current-dipole Kubo formula for the dynamical conductivity of interacting multiband electronic systems derived in Kupčić et al (2013 J. Phys.: Condens. Matter 25 145602) is illustrated on the Peierls model for quasi-one-dimensional systems with the charge-density-wave (CDW) instability. Using the microscopic representation of the Peierls model, it is shown in which way the scattering of conduction electrons by CDW fluctuations affects the dynamical conductivity at temperatures above and well below the CDW transition temperature. The generalized Drude formula for the intraband conductivity is derived in the ordered CDW state well below the transition temperature. The natural extension of this formula to the case where the intraband memory function is dependent on frequency and wave vectors is also presented. It is shown that the main adventage of such a memory-function conductivity model is that it can be easily extended to study the dynamical conductivity and the electronic Raman scattering in more complicated multiband electronic systems in a way consistent with the law of conservation of energy. The incoherent interband conductivity in the CDW pseudogap state is briefly discussed as well.

Evidence for a Peierls phase-transition in a three-dimensional multiple charge-density waves solid

PubMed Central

Mansart, Barbara; Cottet, Mathieu J. G.; Penfold, Thomas J.; Dugdale, Stephen B.; Tediosi, Riccardo; Chergui, Majed; Carbone, Fabrizio

2012-01-01

The effect of dimensionality on materials properties has become strikingly evident with the recent discovery of graphene. Charge ordering phenomena can be induced in one dimension by periodic distortions of a material’s crystal structure, termed Peierls ordering transition. Charge-density waves can also be induced in solids by strong coulomb repulsion between carriers, and at the extreme limit, Wigner predicted that crystallization itself can be induced in an electrons gas in free space close to the absolute zero of temperature. Similar phenomena are observed also in higher dimensions, but the microscopic description of the corresponding phase transition is often controversial, and remains an open field of research for fundamental physics. Here, we photoinduce the melting of the charge ordering in a complex three-dimensional solid and monitor the consequent charge redistribution by probing the optical response over a broad spectral range with ultrashort laser pulses. Although the photoinduced electronic temperature far exceeds the critical value, the charge-density wave is preserved until the lattice is sufficiently distorted to induce the phase transition. Combining this result with ab initio electronic structure calculations, we identified the Peierls origin of multiple charge-density waves in a three-dimensional system for the first time. PMID:22451898

X-ray scattering study of the spin-Peierls phase transition

NASA Astrophysics Data System (ADS)

Lumsden, Mark Douglas

1999-11-01

Scattering techniques are an essential tool in the experimental study of properties in the vicinity of a critical phase transition. Such techniques have been applied to the study of the spin-Peierls transition in pure and doped samples of CuGeO3 and in the organic compound MEM(TCNQ) 2. The spin-Peierls phase transition occurs in one-dimensional S = 1/2 Heisenberg spin chains with short-range, antiferromagnetic interactions. Such a system is unstable against a dimerization of the chains with the subsequent appearance of a gap in the magnetic excitation spectrum. Such a gap acts to lower the magnetic energy in the system and, in the presence of coupling with the lattice, causes a phase transition to a dimerized, spin-Peierls, state. High temperature stability measurements of the order parameter associated with this transition in the inorganic compound CuGeO3 indicate a continuous phase transition at a temperature of 14.05 K with a corresponding critical exponent beta of 0.345 +/- 0.03. This value is in agreement with conventional 3D universality and in closest agreement with 3D XY behaviour. We also observe a narrow asymptotic critical region which is largely responsible for the inconsistency in previously reported results. High resolution measurements of relative lattice constant changes, performed using a novel approach, indicate spontaneous strains which scale with the square of the order parameter expect near the transition temperature where differences are observed. Similar order parameter measurements were performed on samples of CuGeO 3 doped with Zn, Si, and Cd. For the case of Zn and Si doping, we obtain and exponent beta consistent with that for the pure material. Measurements on two Cd doped samples indicate results which clearly deviate from that observed in pure CuGeO3 with an exponent beta of about 0.5 consistent with mean field behaviour. We explain this change in behaviour as resulting from local strains induced by the presence of the much larger Cd2+ dopant ion. Relative lattice constant measurements indicate spontaneous strains which scale with the square of the order parameter for the doped samples as was the case for pure CuGeO3. X-ray scattering measurements of both the order parameter and critical scattering in the vicinity of the transition temperature have been performed for the organic spin-Peierls compound MEM(TCNQ)2. Order parameter measurements indicate a value of the exponent beta of 0.35 +/- 0.06 consistent with 3D universality, as was observed in the inorganic spin-Peierls material CuGeO3, and inconsistent with previous measurements which suggested mean-field behaviour. Critical scattering measurements suggest a lineshape not described by a traditional Ornstein-Zernike, Lorentzian, form but well described by a Lorentzian with a varying power or a Lorentzian+Lorentzian 2. The latter form is reminiscent of recent x-ray scattering measurements of critical phenomena associated with structural phase transitions in perovskites or with magnetic x-ray scattering measurements on Ho, Tb, and some U-based compounds. Differences between this and previous measurements are discussed.

Ferromagnetic Peierls insulator state in A Mg4Mn6O15(A =K ,Rb ,Cs )

NASA Astrophysics Data System (ADS)

Yamaguchi, T.; Sugimoto, K.; Ohta, Y.; Tanaka, Y.; Sato, H.

2018-04-01

Using the density-functional-theory-based electronic structure calculations, we study the electronic state of recently discovered mixed-valent manganese oxides A Mg4Mn6O15(A =K ,Rb ,Cs ) , which are fully spin-polarized ferromagnetic insulators with a cubic crystal structure. We show that the system may be described as a three-dimensional arrangement of the one-dimensional chains of a 2 p orbital of O and a 3 d orbital of Mn running along the three axes of the cubic lattice. We thereby argue that in the ground state the chains are fully spin polarized due to the double-exchange mechanism and are distorted by the Peierls mechanism to make the system insulating.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pei, Zongrui; Stocks, George Malcolm

The sensitivity in predicting glide behaviour of dislocations has been a long-standing problem in the framework of the Peierls-Nabarro model. The predictions of both the model itself and the analytic formulas based on it are too sensitive to the input parameters. In order to reveal the origin of this important problem in materials science, a new empirical-parameter-free formulation is proposed in the same framework. Unlike previous formulations, it includes only a limited small set of parameters all of which can be determined by convergence tests. Under special conditions the new formulation is reduced to its classic counterpart. In the lightmore » of this formulation, new relationships between Peierls stresses and the input parameters are identified, where the sensitivity is greatly reduced or even removed.« less

Lubrication of dislocation glide in MgO by hydrous defects

NASA Astrophysics Data System (ADS)

Skelton, Richard; Walker, Andrew M.

2018-02-01

Water-related defects, principally in the form of protonated cation vacancies, are potentially able to weaken minerals under high-stress or low-temperature conditions by reducing the Peierls stress required to initiate dislocation glide. In this study, we use the Peierls-Nabarro (PN) model to determine the effect of protonated Mg vacancies on the 1/2<110>{110} and 1/2<110>{100} slip systems in MgO. This PN model is parameterized using generalized stacking fault energies calculated using plane-wave density functional theory, with and without protonated Mg vacancies present at the glide plane. It found that these defects increase dislocation core widths and reduce the Peierls stress over the entire pressure range 0-125 GPa. Furthermore, 1/2<110>{110} slip is found to be more sensitive to the presence of protonated vacancies which increases in the pressure at which {100} becomes the easy glide plane for 1/2<110> screw dislocations. These results demonstrate, for a simple mineral system, that water-related defects can alter the deformation behavior of minerals in the glide-creep regime by reducing the stress required to move dislocations by glide. (Mg, Fe)O is the most anisotropic mineral in the Earth's lower mantle, so the differential sensitivity of the major slip systems in MgO to hydrous defects has potential implications for the interpretation of the seismic anisotropy in this region.

The core structure and recombination energy of a copper screw dislocation: a Peierls study

NASA Astrophysics Data System (ADS)

Szajewski, B. A.; Hunter, A.; Beyerlein, I. J.

2017-09-01

The recombination process of dislocations is central to cross-slip, and transmission through ?3 grain boundaries among other fundamental plastic deformation processes. Despite its importance, a detailed mechanistic understanding remains lacking. We apply a continuous dislocation model, inspired by Peierls and Nabarro, complete with an ab-initio computed ?-surface and continuous units of infinitesimal dislocation slip, towards computing the stress-dependent recombination path of both an isotropic and anisotropic Cu screw dislocation. Under no applied stress, our model reproduces the stacking fault width between Shockley partial dislocations as predicted by discrete linear elasticity. Upon application of a compressive Escaig stress, the two partial dislocations coalesce to a separation of ??. Upon increased loading the edge components of each partial dislocation recede, leaving behind a spread Peierls screw dislocation, indicating the recombined state. We demonstrate that the critical stress required to achieve the recombined state is independent of the shear modulus. Rather the critical recombination stress depends on an energy difference between an unstable fault energy (?) and the intrinsic stacking fault energy (?-?). We report recombination energies of ?W = 0.168 eV/Å and ?W = 0.084 eV/Å, respectively, for the Cu screw dislocation within isotropic and anisotropic media. We develop an analytic model which provides insight into our simulation results which compare favourably with other (similar) models.

Origin of the sensitivity in modeling the glide behaviour of dislocations

DOE PAGES

Pei, Zongrui; Stocks, George Malcolm

2018-03-26

The sensitivity in predicting glide behaviour of dislocations has been a long-standing problem in the framework of the Peierls-Nabarro model. The predictions of both the model itself and the analytic formulas based on it are too sensitive to the input parameters. In order to reveal the origin of this important problem in materials science, a new empirical-parameter-free formulation is proposed in the same framework. Unlike previous formulations, it includes only a limited small set of parameters all of which can be determined by convergence tests. Under special conditions the new formulation is reduced to its classic counterpart. In the lightmore » of this formulation, new relationships between Peierls stresses and the input parameters are identified, where the sensitivity is greatly reduced or even removed.« less

The Ghost in the Atom

NASA Astrophysics Data System (ADS)

Davies, P. C. W.; Brown, Julian R.

1993-09-01

Foreword; 1. The strange world of the quantum; 2. Alain Aspect; 3. John Bell; 4. John Wheeler; 5. Rudolf Peierls; 6. David Deutsch; 7. John Taylor; 8. David Bohm; 9. Basil Hiley; Glossary; Further reading; Index.

The rigidity and mobility of screw dislocations in a thin film

NASA Astrophysics Data System (ADS)

Wang, Fei

2018-07-01

An equation of screw dislocations in a thin film is derived for arbitrary boundary conditions. The boundary conditions can be the free surface, the fixed surface or the gradient loading imposed on the surface. The new equation makes it possible to study changes in the dislocation structure under various gradient stress applied to the surface. The rigidity and mobility of screw dislocations in a thin film are explored by using the equation. It is found that the screw dislocation core in a thin film is like a Hookean body with a specific shear stress applied to the surface. Free-surface effects on the Peierls stress are investigated and compared with previous studies. An abnormal behavior of the Peierls stress of screw dislocations in a soft-inclusion film between two rigid films is predicted theoretically.

Thermalization of oscillator chains with onsite anharmonicity and comparison with kinetic theory

DOE PAGES

Mendl, Christian B.; Lu, Jianfeng; Lukkarinen, Jani

2016-12-02

We perform microscopic molecular dynamics simulations of particle chains with an onsite anharmonicity to study relaxation of spatially homogeneous states to equilibrium, and directly compare the simulations with the corresponding Boltzmann-Peierls kinetic theory. The Wigner function serves as a common interface between the microscopic and kinetic level. We demonstrate quantitative agreement after an initial transient time interval. In particular, besides energy conservation, we observe the additional quasiconservation of the phonon density, defined via an ensemble average of the related microscopic field variables and exactly conserved by the kinetic equations. On superkinetic time scales, density quasiconservation is lost while energy remainsmore » conserved, and we find evidence for eventual relaxation of the density to its canonical ensemble value. Furthermore, the precise mechanism remains unknown and is not captured by the Boltzmann-Peierls equations.« less

Thermalization of oscillator chains with onsite anharmonicity and comparison with kinetic theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mendl, Christian B.; Lu, Jianfeng; Lukkarinen, Jani

We perform microscopic molecular dynamics simulations of particle chains with an onsite anharmonicity to study relaxation of spatially homogeneous states to equilibrium, and directly compare the simulations with the corresponding Boltzmann-Peierls kinetic theory. The Wigner function serves as a common interface between the microscopic and kinetic level. We demonstrate quantitative agreement after an initial transient time interval. In particular, besides energy conservation, we observe the additional quasiconservation of the phonon density, defined via an ensemble average of the related microscopic field variables and exactly conserved by the kinetic equations. On superkinetic time scales, density quasiconservation is lost while energy remainsmore » conserved, and we find evidence for eventual relaxation of the density to its canonical ensemble value. Furthermore, the precise mechanism remains unknown and is not captured by the Boltzmann-Peierls equations.« less

The core structure and recombination energy of a copper screw dislocation: a Peierls study

DOE PAGES

Szajewski, B. A.; Hunter, A.; Beyerlein, I. J.

2017-05-19

The recombination process of dislocations is central to cross-slip, and transmission through Σ3 grain boundaries among other fundamental plastic deformation processes. Despite its importance, a detailed mechanistic understanding remains lacking. In this paper, we apply a continuous dislocation model, inspired by Peierls and Nabarro, complete with an ab-initio computed -surface and continuous units of infinitesimal dislocation slip, towards computing the stress-dependent recombination path of both an isotropic and anisotropic Cu screw dislocation. Under no applied stress, our model reproduces the stacking fault width between Shockley partial dislocations as predicted by discrete linear elasticity. Upon application of a compressive Escaig stress,more » the two partial dislocations coalesce to a separation of ~|b|. Upon increased loading the edge components of each partial dislocation recede, leaving behind a spread Peierls screw dislocation, indicating the recombined state. We demonstrate that the critical stress required to achieve the recombined state is independent of the shear modulus. Rather the critical recombination stress depends on an energy difference between an unstable fault energy (γτ) and the intrinsic stacking fault energy (γτ-γisf). We report recombination energies of ΔW = 0.168 eV/Å and ΔW = 0.084 eV/Å, respectively, for the Cu screw dislocation within isotropic and anisotropic media. Finally, we develop an analytic model which provides insight into our simulation results which compare favourably with other (similar) models.« less

The core structure and recombination energy of a copper screw dislocation: a Peierls study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Szajewski, B. A.; Hunter, A.; Beyerlein, I. J.

The recombination process of dislocations is central to cross-slip, and transmission through Σ3 grain boundaries among other fundamental plastic deformation processes. Despite its importance, a detailed mechanistic understanding remains lacking. In this paper, we apply a continuous dislocation model, inspired by Peierls and Nabarro, complete with an ab-initio computed -surface and continuous units of infinitesimal dislocation slip, towards computing the stress-dependent recombination path of both an isotropic and anisotropic Cu screw dislocation. Under no applied stress, our model reproduces the stacking fault width between Shockley partial dislocations as predicted by discrete linear elasticity. Upon application of a compressive Escaig stress,more » the two partial dislocations coalesce to a separation of ~|b|. Upon increased loading the edge components of each partial dislocation recede, leaving behind a spread Peierls screw dislocation, indicating the recombined state. We demonstrate that the critical stress required to achieve the recombined state is independent of the shear modulus. Rather the critical recombination stress depends on an energy difference between an unstable fault energy (γτ) and the intrinsic stacking fault energy (γτ-γisf). We report recombination energies of ΔW = 0.168 eV/Å and ΔW = 0.084 eV/Å, respectively, for the Cu screw dislocation within isotropic and anisotropic media. Finally, we develop an analytic model which provides insight into our simulation results which compare favourably with other (similar) models.« less

Fly with Eagles

NASA Astrophysics Data System (ADS)

Brown, G. E.

My training in many areas of research in theoretical physics derived from what I learned from the "eagles" I flew with. Let me enumerate them. First of all, when the Navy sent me to the University of Wisconsin in January 1944 to become an electrical engineering officer, I met Gregory Breit, who practically adopted me as a son. I learned from him to drag a problem bleeding through the street until it cried for help and gave up. My political indiscretions during my young life forced me to flee to England from Joe McCarthy, where I ended up in the inspiring theory group of Rudi Peierls. Peierls taught us to drive immediately to fundamentals. When I began collaborating with Hans Bethe, the first thing I learned was why he had never had long-term collaborators. I had to wait until he was more than 70 years old in order to have any chance of keeping up with him. He worked like a bulldozer, heading directly for the light at the end of the tunnel. Most important is confidence. He starts each day with a pile of white paper in the upper left-hand corner of his desk and fills it with calculations at a more or less even rate, although he's happy to stop for lunch. I found this to be an amazingly effective procedure to imitate. From my training with Rudi Peierls, his closest friend, I was well prepared to work with Hans. The twenty-odd years I've collaborated with him have been exciting and productive.

Cubic Dirac fermions in quasi-one-dimensional transition-metal chalcogenide semimetals immune to Peierls distortion

NASA Astrophysics Data System (ADS)

Liu, Qihang; Zunger, Alex

A Cubic Dirac Fermion in condensed-matter physics refers to a band crossing in periodic solids that has 4-fold degeneracy with cubic dispersions in certain directions. Such a crystalline symmetry induced fermion is composed of 6 Weyl fermions where 3 have left-handed and 3 have right-handed chirality, and constitutes one of the ``new fermions'' that have no counterpart in high-energy physics. However, no prediction has yet pointed to a plausible example of a material candidate hosting such a cubically-dispersed Dirac semimetal (CDSM). Here we establish the design principles for CDSM finding that only 2 out of 230 space groups possess the required symmetry elements. Adding the required band occupancy criteria, we conduct a material search using density functional band theory identifying a group of quasi-one-dimensional molybdenum chalcogenide compounds A(MoX)3 (A = Na, K, Rb, In, Tl; X = S, Se, Te) with space group P63/m as ideal CDSM candidates. Studying the stability of the A(MoX)3 family towards a Peierls distortion reveals a few candidates such as Rb(MoTe)3 and Tl(MoTe)3 that are resilliant to Peierls distortion, thus retaining the metallic character. This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division under Grant No. DE-FG02-13ER46959 to University of Colorado, Boulder.

Solute effect on basal and prismatic slip systems of Mg.

PubMed

Moitra, Amitava; Kim, Seong-Gon; Horstemeyer, M F

2014-11-05

In an effort to design novel magnesium (Mg) alloys with high ductility, we present a first principles data based on the Density Functional Theory (DFT). The DFT was employed to calculate the generalized stacking fault energy curves, which can be used in the generalized Peierls-Nabarro (PN) model to study the energetics of basal slip and prismatic slip in Mg with and without solutes to calculate continuum scale dislocation core widths, stacking fault widths and Peierls stresses. The generalized stacking fault energy curves for pure Mg agreed well with other DFT calculations. Solute effects on these curves were calculated for nine alloying elements, namely Al, Ca, Ce, Gd, Li, Si, Sn, Zn and Zr, which allowed the strength and ductility to be qualitatively estimated based on the basal dislocation properties. Based on our multiscale methodology, a suggestion has been made to improve Mg formability.

Replace with abstract title

NASA Astrophysics Data System (ADS)

Coho, Aleksander; Kioussis, Nicholas

2003-03-01

We use the semidiscrete variational generelized Peierls-Nabarro model to study the effect of Cu alloying on the dislocation properties of Al. First-principles density functional theory (DFT) is used to calculate the generalized-stacking-fault (GSF) energy surface when a <111> plane, on which one in four Al atoms has been replaced with a Cu atom, slips over a pure Al <111> plane. Various dislocation core properties (core width, energy, Peierls stress, dissociation tendency) are investigated and compared with the pure Al case. Cu alloying lowers the intrinsic stacking fault (ISF) energy, which makes dislocations more likely to dissociate into partials. We also try to understand the lowering of ISF energy in terms of Al-Cu and Al-Al bond formation and braking during shearing along the <112> direction. From the above we draw conclusions about the effects of Cu alloying on the mechanical properties of Al.

STM/STS Study of the Sb (111) Surface

NASA Astrophysics Data System (ADS)

Chekmazov, S. V.; Bozhko, S. I.; Smirnov, A. A.; Ionov, A. M.; Kapustin, A. A.

An Sb crystal is a Peierls insulator. Formation of double layers in the Sb structure is due to the shift of atomic planes (111) next but one along the C3 axis. Atomic layers inside the double layer are connected by covalent bonds. The interaction between double layers is determined mainly by Van der Waals forces. The cleave of an Sb single crystal used to be via break of Van der Waals bonds. However, using scanning tunneling microscopy (STM) and spectroscopy (STS) we demonstrated that apart from islands equal in thickness to the double layer, steps of one atomic layer in height also exist on the cleaved Sb (111) surface. Formation of "unpaired" (111) planes on the surface leads to a local break of conditions of Peierls transition. STS experiment reveals higher local density of states (LDOS) measured for "unpaired" (111) planes in comparison with those for the double layer.

Phonon-mediated repulsion, sharp transitions and (quasi)self-trapping in the extended Peierls-Hubbard model

NASA Astrophysics Data System (ADS)

Sous, John; Chakraborty, Monodeep; Krems, Roman; Berciu, Mona

We study two identical fermions, or two hard-core bosons, in an infinite chain and coupled to phonons by interactions that modulate their hopping as described by the Peierls/Su-Schrieffer- Heeger (SSH) model. We show that exchange of phonons generates effective nearest-neighbor repulsion between particles and also gives rise to interactions that move the pair as a whole. The two-polaron phase diagram exhibits two sharp transitions, leading to light dimers at strong coupling and the flattening of the dimer dispersion at some critical values of the parameters. This dimer (quasi)self-trapping occurs at coupling strengths where single polarons are mobile. This illustrates that, depending on the strength of the phonon-mediated interactions, the coupling to phonons may completely suppress or strongly enhance quantum transport of correlated particles. NSERC, Stewart Blusson Quantum Matter Institute.

The influence of transition metal solutes on the dislocation core structure and values of the Peierls stress and barrier in tungsten

NASA Astrophysics Data System (ADS)

Samolyuk, G. D.; Osetsky, Y. N.; Stoller, R. E.

2013-01-01

Several transition metals were examined to evaluate their potential for improving the ductility of tungsten. The dislocation core structure and Peierls stress and barrier of 1/2<111> screw dislocations in binary tungsten-transition metal alloys (W1-xTMx) were investigated using density functional theory calculations. The periodic quadrupole approach was applied to model the structure of the 1/2<111> dislocation. Alloying with transition metals was modeled using the virtual crystal approximation and the applicability of this approach was assessed by calculating the equilibrium lattice parameter and elastic constants of the tungsten alloys. Reasonable agreement was obtained with experimental data and with results obtained from the conventional supercell approach. Increasing the concentration of a transition metal from the VIIIA group, i.e. the elements in columns headed by Fe, Co and Ni, leads to reduction of the C‧ elastic constant and increase of the elastic anisotropy A = C44/C‧. Alloying W with a group VIIIA transition metal changes the structure of the dislocation core from symmetric to asymmetric, similarly to results obtained for W1-xRex alloys in the earlier work of Romaner et al (2010 Phys. Rev. Lett. 104 195503). In addition to a change in the core symmetry, the values of the Peierls stress and barrier are reduced. The latter effect could lead to increased ductility in a tungsten-based alloy. Our results demonstrate that alloying with any of the transition metals from the VIIIA group should have a similar effect to alloying with Re.

Separation Potential for Multicomponent Mixtures: State-of-the Art of the Problem

NASA Astrophysics Data System (ADS)

Sulaberidze, G. A.; Borisevich, V. D.; Smirnov, A. Yu.

2017-03-01

Various approaches used in introducing a separation potential (value function) for multicomponent mixtures have been analyzed. It has been shown that all known potentials do not satisfy the Dirac-Peierls axioms for a binary mixture of uranium isotopes, which makes their practical application difficult. This is mainly due to the impossibility of constructing a "standard" cascade, whose role in the case of separation of binary mixtures is played by the ideal cascade. As a result, the only universal search method for optimal parameters of the separation cascade is their numerical optimization by the criterion of the minimum number of separation elements in it.

Comment on ``Dynamic Peierls-Nabarro equations for elastically isotropic crystals''

NASA Astrophysics Data System (ADS)

Markenscoff, Xanthippi

2011-02-01

The paper by Pellegrini [Phys. Rev. BPRBMDO0031-899X10.1103/PhysRevB.81.024101 81, 024101 (2010)] introduces additional “distributional terms” to the displacement of the static field of a dislocation and claims that they are needed so that Weertman's equation for the steady-state motion of the Peierls-Nabarro dislocation be recovered. He also claims that the [Eshelby, Phys. Rev.PHRVAO0031-899X10.1103/PhysRev.90.248 90, 248 (1953)] solution for a moving screw is wrong, a statement with which I disagree. The same [Eshelby, Phys. Rev.PHRVAO0031-899X10.1103/PhysRev.90.248 90, 248 (1953)] solution is also obtained and used by the eminent dislocation scientists Al’shitz and Indenbom in Al’shitz [Sov. Phys. JETP 33, 1240 (1971)] that the author ignores. A key reference in the formulation of the problem as a 3D inclusion with eigenstrain is Willis [J. Mech. Phys. SolidsJMPSA80022-509610.1016/0022-5096(65)90038-4 13, 377 (1965)] who showed that, in the transient fields, the static Eshelby equivalence of dislocations to inclusions (with eigenstrain) does not hold, but only at long times when they tend to the static ones. In this Comment the author provides the fundamental physics of the behavior of a moving Volterra dislocation in nonuniform motion by showing how the singular fields near the moving core are obtained from “first principles” (without solving for the full fields). The limit to the steady-state motion of a Peierls-Nabarro dislocation is also shown how to be obtained from first principles from the Volterra one by taking the appropriate limit, without the need of the additional distributional terms that Pellegrini introduces.

A New Paradigm for Designing High-Fracture-Energy Steels

NASA Astrophysics Data System (ADS)

Fine, M. E.; Vaynman, S.; Isheim, D.; Chung, Y.-W.; Bhat, S. P.; Hahin, C. H.

2010-12-01

The steels used for structural and other applications ideally should have both high strength and high toughness. Most high-strength steels contain substantial carbon content that gives poor weldability and toughness. A theoretical study is presented that was inspired by the early work of Weertman on the effect that single or clusters of solute atoms with slightly different atom sizes have on dislocation configurations in metals. This is of particular interest for metals with high Peierls stress. Misfit centers that are coherent and coplanar in body-centered cubic (bcc) metals can provide sufficient twisting of nearby screw dislocations to reduce the Peierls stress locally and to give improved dislocation mobility and hence better toughness at low temperatures. Therefore, the theory predicts that such nanoscale misfit centers in low-carbon steels can give both precipitation hardening and improved ductility and fracture toughness. To explore the validity of this theory, we measured the Charpy impact fracture energy as a function of temperature for a series of low-carbon Cu-precipitation-strengthened steels. Results show that an addition of 0.94 to 1.49 wt pct Cu and other accompanying elements results in steels with high Charpy impact energies down to cryogenic temperatures (198 K [-75 °C]) with no distinct ductile-to-brittle transition. The addition of 0.1 wt pct Ti results in an additional increase in impact toughness, with Charpy impact fracture energies ranging from 358 J (machine limit) at 248 K (-25 °C) to almost 200 J at 198 K (-75 °C). Extending this concept of using coherent and coplanar misfit centers to decrease the Peierls stress locally to other than bcc iron-based systems suggests an intriguing possibility of developing ductile hexagonal close-packed alloys and intermetallics.

Pressure-enhanced superconductivity in quasi-1D cobalt carbide Sc3CoC4

NASA Astrophysics Data System (ADS)

Wang, Enyu; Zhu, Xiyu; Wen, Hai-Hu

2016-07-01

We have successfully synthesized the quasi-1D cobalt carbide Sc3CoC4 by using the arc-melting technique which is similar to that of the previous reports. An incomplete superconducting transition is detected at ambient pressure. In addition, two anomalies have been observed at 72 K and 143 K both from resistivity and magnetic susceptibility measurements. According to previous studies, it was argued that they correspond to the 1D Peierls-type distortion and charge-density-wave transitions, respectively. By applying a pressure, the transition at about 72 K is quickly suppressed, which is accompanied by the occurrence of a complete superconducting transition at about 4.5 K. Moreover, the DC magnetic susceptibility under high pressures also reveals the enhancement of superconductivity. We attribute this enhancement of superconductivity to the suppression of the Peierls-type distortion at about 72 K and probably together with the promoted Josephson coupling between the [CoC4] ∞ one-dimensional ribbons.

Charge Transfer Exciton in Halogen-Bridged Mixed-Valent Pt and Pd Complexes: Analysis Based on the Peierls-Hubbard Model

NASA Astrophysics Data System (ADS)

Wada, Yoshiki; Mitani, Tadaoki; Yamashita, Masahiro; Koda, Takao

1985-08-01

Polarized reflection and luminescence have been measured for the single crystals of [MA2][MX2A2](ClO4)4 (M=Pt, Pd, X=Cl, Br, I and A=ethylenediamine, cyclohexanediamine). The strong absorption bands due to the charge-transfer (CT) exciton transitions between the mixed-valent metal ions have been investigated in detail in the visible or infrared energy regions. The dependence of the CT excitation energies on the species M and X is shown to be consistent with the prediction by the Peierls-Hubbard model which incorporates the effect of the electron-electron correlation on inter-metal sites. The oscillator strength of the CT excitons are observed to be enhanced by substituting heavier halogen ions. This enhancement is interpreted by a halogen-linked super-transfer mechanism. The unusually large values of the oscillator strength can be qualitatively explained in terms of the trimer CT model.

Effect of pressure on the strength of olivine at room temperature

NASA Astrophysics Data System (ADS)

Proietti, Arnaud; Bystricky, Misha; Guignard, Jérémy; Béjina, Frédéric; Crichton, Wilson

2016-10-01

A fine grained fully-dense olivine aggregate was deformed in a D-DIA press at room temperature and pressures ranging from 3.5 to 6.8 GPa, at constant strain rates between 6 ×10-6 and 2.2 ×10-5 s-1. A weighted non-linear least square fit of a dataset including our results and data from other high-pressure studies to a low-temperature plasticity flow law yields a Peierls stress σP0 = 7.4 (0.5) GPa and an activation energy E∗ = 232 (60) kJ.mol-1. The dependence of the Peierls stress to pressure, σP = σP0 (1 + 0.09 P) , appears to be larger than the value predicted by the formulation proposed by Frost and Ashby (1982). With such a dependence, the activation volume is very small (V* = 1.6 (1.7) cm3.mol-1). Extrapolation to natural conditions yields a viscosity of 1023 -1024 Pa.s for a cold subducting slab at depths of 50-100 km.

AAuAl (A = Ca, Sc, and Ti): Peierls Distortion, Atomic Coloring, and Structural Competition

DOE PAGES

Pham, Joyce; Miller, Gordon J.

2018-04-02

Using density functional theory, the crystal structure variation of AAuAl (A = Ca, Sc, and Ti) from orthorhombic Co 2Si-type to distorted hexagonal Fe 2P-type and then Ni 2In-type structures is shown to correlate with their electronic structures and valence electron counts, sizes of the active metals A, and site preferences for Au and Al atoms, which are arranged to maximize Au–Al nearest neighbor contacts. An evaluation of chemical pressure imposed by the varying A metals using total energy vs volume calculations indicates that larger unit cell volumes favor the orthorhombic structure, whereas smaller volumes favor the hexagonal structures. Themore » electronic origin of the Mg 2Ga-type crystal structure of ScAuAl, refined as a distorted Fe 2P-type supercell doubled along the c-axis, indicates a Peierls-type distortion mechanism of the Au chains along the c-axis.« less

Ultrasonic Study of Dislocation Dynamics in Lithium -

NASA Astrophysics Data System (ADS)

Han, Myeong-Deok

1987-09-01

Experimental studies of dislocation dynamics in LiF single crystals, using ultrasonic techniques combined with dynamic loading, were performed to investigate the time evolution of the plastic deformation process under a short stress pulse at room temperature, and the temperature dependence of the dislocation damping mechanism in the temperature range 25 - 300(DEGREES)K. From the former, the time dependence of the ultrasonic attenuation was understood as resulting from dislocation multiplication followed by the evolution of mobile dislocations to immobile ones under large stress. From the latter, the temperature dependence of the ultrasonic attenuation was interpreted as due to the motion of the dislocation loops overcoming the periodic Peierls potential barrier in a manner analogous to the motion of a thermalized sine-Gordon chain under a small stress. The Peierls stress obtained from the experimental results by application of Seeger's relaxation model with exponential dislocation length distribution was 4.26MPa, which is consistent with the lowest stress for the linear relation between the dislocation velocity and stress observed by Flinn and Tinder.

Extended phase diagram of R NiC2 family: Linear scaling of the Peierls temperature

NASA Astrophysics Data System (ADS)

Roman, Marta; Strychalska-Nowak, Judyta; Klimczuk, Tomasz; Kolincio, Kamil K.

2018-01-01

Physical properties for the late-lanthanide-based R NiC2 (R =Dy , Ho, Er, and Tm) ternary compounds are reported. All the compounds show antiferromagnetic ground state with the Néel temperature ranging from 3.4 K for HoNiC2 to 8.5 K for ErNiC2. The results of the transport and galvanomagnetic properties confirm a charge density wave state at and above room temperature with transition temperatures TCDW=284 , 335, 366, and 394 K for DyNiC2, HoNiC2, ErNiC2, and TmNiC2, respectively. The Peierls temperature TCDW scales linearly with the unit cell volume. A similar linear dependence has been observed for the temperature of the lock-in transition T1 as well. Beyond the intersection point of the trend lines, the lock-in transition is no longer observed. In this Rapid Communication we demonstrate an extended phase diagram for the R NiC2 family.

AAuAl (A = Ca, Sc, and Ti): Peierls Distortion, Atomic Coloring, and Structural Competition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pham, Joyce; Miller, Gordon J.

Using density functional theory, the crystal structure variation of AAuAl (A = Ca, Sc, and Ti) from orthorhombic Co 2Si-type to distorted hexagonal Fe 2P-type and then Ni 2In-type structures is shown to correlate with their electronic structures and valence electron counts, sizes of the active metals A, and site preferences for Au and Al atoms, which are arranged to maximize Au–Al nearest neighbor contacts. An evaluation of chemical pressure imposed by the varying A metals using total energy vs volume calculations indicates that larger unit cell volumes favor the orthorhombic structure, whereas smaller volumes favor the hexagonal structures. Themore » electronic origin of the Mg 2Ga-type crystal structure of ScAuAl, refined as a distorted Fe 2P-type supercell doubled along the c-axis, indicates a Peierls-type distortion mechanism of the Au chains along the c-axis.« less

Effective Hamiltonian for travelling discrete breathers

NASA Astrophysics Data System (ADS)

MacKay, Robert S.; Sepulchre, Jacques-Alexandre

2002-05-01

Hamiltonian chains of oscillators in general probably do not sustain exact travelling discrete breathers. However solutions which look like moving discrete breathers for some time are not difficult to observe in numerics. In this paper we propose an abstract framework for the description of approximate travelling discrete breathers in Hamiltonian chains of oscillators. The method is based on the construction of an effective Hamiltonian enabling one to describe the dynamics of the translation degree of freedom of moving breathers. Error estimate on the approximate dynamics is also studied. The concept of the Peierls-Nabarro barrier can be made clear in this framework. We illustrate the method with two simple examples, namely the Salerno model which interpolates between the Ablowitz-Ladik lattice and the discrete nonlinear Schrödinger system, and the Fermi-Pasta-Ulam chain.

Solution softening in magnesium alloys: the effect of solid solutions on the dislocation core structure and nonbasal slip.

PubMed

Tsuru, T; Udagawa, Y; Yamaguchi, M; Itakura, M; Kaburaki, H; Kaji, Y

2013-01-16

There is a pressing need to improve the ductility of magnesium alloys so that they can be applied as lightweight structural materials. In this study, a mechanism for enhancing the ductility of magnesium alloys has been pursued using the atomistic method. The generalized stacking fault (GSF) energies for basal and prismatic planes in magnesium were calculated by using density functional theory, and the effect of the GSF energy on the dislocation core structures was examined using a semidiscrete variational Peierls-Nabarro model. Yttrium was found to have an anomalous influence on the solution softening owing to a reduction in the GSF energy gradient.

Wave-packet approach to transport properties of carrier coupled with intermolecular and intramolecular vibrations of organic semiconductors

NASA Astrophysics Data System (ADS)

Ishii, Hiroyuki; Honma, Keisuke; Kobayashi, Nobuhiko; Hirose, Kenji

2012-06-01

We present a methodology to study the charge-transport properties of organic semiconductors by the time-dependent wave-packet diffusion method, taking the polaron effects into account. As an example, we investigate the transport properties of single-crystal pentacene organic semiconductors coupled with inter- and intramolecular vibrations within the mixed Holstein and Peierls model, which describes both hopping and bandlike transport behaviors due to small and large polaron formations. Taking into account static disorders, which inevitably exist in the molecular crystals, we present the temperature dependence of charge-transport properties in competition among the thermal fluctuation of molecular motions, the polaron formation, and the static disorders.

A Continuum Description of Nonlinear Elasticity, Slip and Twinning, With Application to Sapphire

DTIC Science & Technology

2009-03-01

Twinning is modelled via the isochoric term FI, and residual volume changes associated with defects are captured by the Jacobian determinant J . The...BF00126994) Farber, Y. A., Yoon, S. Y., Lagerlof, K. P. D. & Heuer, A. H. 1993 Microplasticity during high temperature indentation and the Peierls

Phase diagram of the ultrafast photoinduced insulator-metal transition in vanadium dioxide

NASA Astrophysics Data System (ADS)

Cocker, T. L.; Titova, L. V.; Fourmaux, S.; Holloway, G.; Bandulet, H.-C.; Brassard, D.; Kieffer, J.-C.; El Khakani, M. A.; Hegmann, F. A.

2012-04-01

We use time-resolved terahertz spectroscopy to probe the ultrafast dynamics of the insulator-metal phase transition induced by femtosecond laser pulses in a nanogranular vanadium dioxide (VO2) film. Based on the observed thresholds for characteristic transient terahertz dynamics, a phase diagram of critical pump fluence versus temperature for the insulator-metal phase transition in VO2 is established for the first time over a broad range of temperatures down to 17 K. We find that both Mott and Peierls mechanisms are present in the insulating state and that the photoinduced transition is nonthermal. We propose a critical-threshold model for the ultrafast photoinduced transition based on a critical density of electrons and a critical density of coherently excited phonons necessary for the structural transition to the metallic state. As a result, evidence is found at low temperatures for an intermediate metallic state wherein the Mott state is melted but the Peierls distortion remains intact, consistent with recent theoretical predictions. Finally, the observed terahertz conductivity dynamics above the photoinduced transition threshold reveal nucleation and growth of metallic nanodomains over picosecond time scales.

Band structure of the quasi two-dimensional purple molybdenum bronze

NASA Astrophysics Data System (ADS)

Guyot, H.; Balaska, H.; Perrier, P.; Marcus, J.

2006-09-01

The molybdenum purple bronze KMo 6O 17 is quasi two-dimensional (2D) metallic oxide that shows a Peierls transition towards a metallic charge density wave state. Since this specific transition is directly related to the electron properties of the normal state, we have investigated the electronic structure of this bronze at room temperature. The shape of the Mo K1s absorption edge reveals the presence of distorted MoO 6 octahedra in the crystallographic structure. Photoemission experiments evidence a large conduction band, with a bandwidth of 800 meV and confirm the metallic character of this bronze. A wide depleted zone separates the conduction band from the valence band that exhibits a fourfold structure, directly connected to the octahedral symmetry of the Mo sites. The band structure is determined by ARUPS in two main directions of the (0 0 1) Brillouin zone. It exhibits some unpredicted features but corroborates the earlier theoretical band structure and Fermi surface. It confirms the hidden one-dimensionality of KMo 6O 17 that has been proposed to explain the origin of the Peierls transition in this 2D compound.

Magic Clusters of MoS2 by Edge S2 Interdimer Spacing Modulation.

PubMed

Ryou, Junga; Kim, Yong-Sung

2018-05-17

Edge atomic and electronic structures of S-saturated Mo-edge triangular MoS 2 nanoclusters are investigated using density functional theory calculations. The edge electrons described by the S 2 -p x p x π* (S 2 -Π x ) and Mo-d xy orbitals are found to interplay to pin the S 2 -Π x Fermi wavenumber at k F = 2/5 as the nanocluster size increases, and correspondingly, the ×5 Peierls edge S 2 interdimer spacing modulation is induced. For the particular sizes of N = 5 n - 2 and 5 n, where N is the number of Mo atoms at one edge representing the nanocluster size and n is a positive integer, the effective ×5 interdimer spacing modulation stabilizes the nanoclusters, which are identified here to be the magic S-saturated Mo-edge triangular MoS 2 nanoclusters. With the S 2 -Π x Peierls gap, the MoS 2 nanoclusters become far-edge S 2 -Π x semiconducting and subedge Mo-d xy metallic as N → ∞.

Bipolarons in one-dimensional extended Peierls-Hubbard models

NASA Astrophysics Data System (ADS)

Sous, John; Chakraborty, Monodeep; Krems, Roman; Berciu, Mona

2017-04-01

We study two particles in an infinite chain and coupled to phonons by interactions that modulate their hopping as described by the Peierls/Su-Schrieffer-Heeger (SSH) model. In the case of hard-core bare particles, we show that exchange of phonons generates effective nearest-neighbor repulsion between particles and also gives rise to interactions that move the pair as a whole. The two-polaron phase diagram exhibits two sharp transitions, leading to light dimers at strong coupling and the flattening of the dimer dispersion at some critical values of the parameters. This dimer (quasi)self-trapping occurs at coupling strengths where single polarons are mobile. On the other hand, in the case of soft-core particles/ spinfull fermions, we show that phonon-mediated interactions are attractive and result in strongly bound and mobile bipolarons in a wide region of parameter space. This illustrates that, depending on the strength of the phonon-mediated interactions and statistics of bare particles, the coupling to phonons may completely suppress or strongly enhance quantum transport of correlated particles. This work was supported by NSERC of Canada and the Stewart Blusson Quantum Matter Institute.

Gauge Theories on Noncommutative Spacetime Treated by the Seiberg-Witten Method*

NASA Astrophysics Data System (ADS)

Wess, J.

The idea of noncommutative coordinates (NCC) is almost as old as quantum field theory (QFT) itself. It was W.Heisenberg who proposed NCC in 1930 in a letter to Peierls [1]. He expressed the hope that uncertainty relations of the coordinates, derived from NCC, might provide a natural cut-off for divergent integrals in QFT. This idea propagated via W.Pauli, R.Oppenheimer and Oppenheimer's student H.S.Snyder [2]. He then published the first analysis of a quantum thoery on NCC. Paul [3] called this work mathematically ingenious but rejected it for reasons of physics, arguing that an effective cut-off would act like a universal length and thus lead to strange consequences for large momenta of order h/l0.

Mixed-mode singularity and temperature effects on dislocation nucleation in strained interconnects

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Jinhaeng; Gao, Yanfei

2011-01-01

Dislocations can be nucleated from sharp geometric features in strained interconnects due to thermal expansion coefficient mismatch, lattice mismatch, or stresses that arise during material processing. The asymptotic stress fields near the edge root can be described by mixed-mode singularities, which depend on the dihedral angle and material properties, and a transverse T-stress, which depends on how residual stress is realized in the interconnects. The critical condition for stress nucleation can be determined when an appropriate measure of the stress intensity factors (SIFs) reaches a critical value. Such a method, however, does not offer an explicit picture of the dislocationmore » nucleation process so that it has difficulties in studying complicated structures, mode mixity effects, and more importantly the temperature effects. Based on the Peierls concept, a dislocation can be described by a continuous slip field, and the dislocation nucleation condition corresponds when the total potential energy reaches a stationary state. Through implementing this ad hoc interface model into a finite element framework, it is found that dislocation nucleation becomes more difficult with the increase of mode mixity and T-stress, or the decrease of the width-to-height ratio of the surface pad, while the shape of the surface pad, being a square or a long line, plays a less important role. The Peierls dislocation model also allows us to determine the activation energy, which is the energy needed for the thermal activation of a dislocation when the applied load is lower than the athermal critical value. The calculated saddle point configuration compares favorably the molecular simulations in literature. Suggestions on making immortal strained interconnects are provided.« less

Anelastic properties of (TaSe 4) 2I at low frequencies

NASA Astrophysics Data System (ADS)

Salva, H.; Ghilarducci, A.; Monceau, P.; Levy, F.; D'Anna, G.; Benoit, W.

1995-05-01

We have performed torsion measurements in (TaSe 4) 2I in the temperature range 110-290 K and 5.10 -3-10 Hz measuring frequency. We have always found a dip in modulus at the Peierls transition and that deformation of measurement gives additional response in modulus and internal friction spectra. These results are compared with existing models.

Modeling defects and plasticity in MgSiO3 post-perovskite: Part 2-screw and edge [100] dislocations.

PubMed

Goryaeva, Alexandra M; Carrez, Philippe; Cordier, Patrick

In this study, we propose a full atomistic study of [100] dislocations in MgSiO 3 post-perovskite based on the pairwise potential parameterized by Oganov et al. (Phys Earth Planet Inter 122:277-288, 2000) for MgSiO 3 perovskite. We model screw dislocations to identify planes where they glide easier. We show that despite a small tendency to core spreading in {011}, [100] screw dislocations glide very easily (Peierls stress of 1 GPa) in (010) where only Mg-O bonds are to be sheared. Crossing the Si-layers results in a higher lattice friction as shown by the Peierls stress of [100](001): 17.5 GPa. Glide of [100] screw dislocations in {011} appears also to be highly unfavorable. Whatever the planes, (010), (001) or {011}, edge dislocations are characterized by a wider core (of the order of 2 b ). Contrary to screw character, they bear negligible lattice friction (0.1 GPa) for each slip system. The layered structure of post-perovskite results in a drastic reduction in lattice friction opposed to the easiest slip systems compared to perovskite.

Presence of Peierls pairing and absence of insulator-to-metal transition in VO2 (A): a structure-property relationship study.

PubMed

Popuri, S R; Artemenko, A; Decourt, R; Villesuzanne, A; Pollet, M

2017-03-01

Layered vanadium oxides have been extensively explored due to their interesting metal-insulator transitions and energy conversion/storage applications. In the present study, we have successfully synthesized VO 2 (A) polymorph powder samples by a single-step hydrothermal synthesis process and consolidated them using spark plasma sintering. The structural and electronic properties of VO 2 (A) are measured over a large temperature range from liquid helium, across the structural transition (400-440 K) and up to 500 K. The structural analysis around this transition reveals an antiferrodistorsive to partially ferrodistorsive ordering upon cooling. It is followed by a progressive antiferromagnetic spin pairing which fully settles at about 150 K. The transport measurements show that, in contrast to the rutile archetype VO 2 (R/M1), the structural transition comes with a transition from semiconductor to band-type insulator. Under these circumstances, we propose a scenario with a high temperature antiferrodistorsive paramagnetic semiconducting phase, followed by an intermediate regime with a partially ferrodistorsive paramagnetic semiconducting phase, and finally a low temperature partially ferrodistorsive antiferromagnetic band insulator phase with a possible V-V Peierls-type pairing.

Direct measurement of the spin gap in a quasi-one-dimensional clinopyroxene: NaTiSi 2 O 6

DOE PAGES

Silverstein, Harlyn J.; Smith, Alison E.; Mauws, Cole; ...

2014-10-13

True inorganic Spin-Peierls materials are extremely rare, but NaTiSi 2O 6 was at one time considered an ideal candidate due to it having well separated chains of edge-sharing TiO 6 octahedra. At low temperatures, this material undergoes a phase transition from C2/c to Pmore » $$\\bar{1}$$ symmetry, where Ti 3+-Ti 3+ dimers begin to form within the chains. However, it was quickly realized with magnetic susceptibility that simple spin fluctuations do not progress to the point of enabling such a transition. Since then, considerable experimental and theoretical endeavours have been taken to find the true ground state of this system and explain how it manifests. Here, we employ the use of x-ray diffraction, neutron spectroscopy, and magnetic susceptibility to directly and simultaneously measure the symmetry loss, spin singlet-triplet gap, and phonon modes. Lastly, we observed a gap of 53(3) meV, fit to the magnetic susceptibility, and compared to previous theoretical models to unambiguously assign NaTiSi 2O 6 as having an orbital-assisted Peierls ground state.« less

Low viscosity and high attenuation in MgSiO3 post-perovskite inferred from atomic-scale calculations

PubMed Central

Goryaeva, Alexandra M.; Carrez, Philippe; Cordier, Patrick

2016-01-01

This work represents a numerical study of the thermal activation for dislocation glide of the [100](010) slip system in MgSiO3 post-perovskite (Mg-ppv) at 120 GPa. We propose an approach based on a one-dimensional line tension model in conjunction with atomic-scale calculations. In this model, the key parameters, namely, the line tension and the Peierls barrier, are obtained from density functional theory calculations. We find a Peierls stress σp = 2.1 GPa and a line tension Γ = 9.2 eV/Å, which lead to a kink-pair enthalpy (under zero stress) of 2.69 eV. These values confirm that this slip system bears a very low lattice friction because it vanishes for temperatures above approximately 500 K under mantle conditions. In the Earth’s mantle, high-pressure Mg-ppv silicate is thus expected to become as ductile as ferropericlase. These results confirm the hypothesis of a weak layer in the D″ layer where Mg-ppv is present. Easy glide along [100](010) suggests strong preferred orientations with (010) planes aligned. Highly mobile [100] dislocations are also likely to respond to stresses related to seismic waves, leading to energy dissipation and strong attenuation. PMID:27708386

Subatomic movements of a domain wall in the Peierls potential.

PubMed

Novoselov, K S; Geim, A K; Dubonos, S V; Hill, E W; Grigorieva, I V

2003-12-18

The discrete nature of crystal lattices plays a role in virtually every material property. But it is only when the size of entities hosted by a crystal becomes comparable to the lattice period--as occurs for dislocations, vortices in superconductors and domain walls--that this discreteness is manifest explicitly. The associated phenomena are usually described in terms of a background Peierls 'atomic washboard' energy potential, which was first introduced for the case of dislocation motion in the 1940s. This concept has subsequently been invoked in many situations to describe certain features in the bulk behaviour of materials, but has to date eluded direct detection and experimental scrutiny at a microscopic level. Here we report observations of the motion of a single magnetic domain wall at the scale of the individual peaks and troughs of the atomic energy landscape. Our experiments reveal that domain walls can become trapped between crystalline planes, and that they propagate by distinct jumps that match the lattice periodicity. The jumps between valleys are found to involve unusual dynamics that shed light on the microscopic processes underlying domain-wall propagation. Such observations offer a means for probing experimentally the physics of topological defects in discrete lattices--a field rich in phenomena that have been subject to extensive theoretical study.

Direct prediction of the solute softening-to-hardening transition in W–Re alloys using stochastic simulations of screw dislocation motion

NASA Astrophysics Data System (ADS)

Zhao, Yue; Marian, Jaime

2018-06-01

Interactions among dislocations and solute atoms are the basis of several important processes in metal plasticity. In body-centered cubic (bcc) metals and alloys, low-temperature plastic flow is controlled by screw dislocation glide, which is known to take place by the nucleation and sideward relaxation of kink pairs across two consecutive Peierls valleys. In alloys, dislocations and solutes affect each other’s kinetics via long-range stress field coupling and short-range inelastic interactions. It is known that in certain substitutional bcc alloys a transition from solute softening to solute hardening is observed at a critical concentration. In this paper, we develop a kinetic Monte Carlo model of screw dislocation glide and solute diffusion in substitutional W–Re alloys. We find that dislocation kinetics is governed by two competing mechanisms. At low solute concentrations, nucleation is enhanced by the softening of the Peierls stress, which dominates over the elastic repulsion of Re atoms on kinks. This trend is reversed at higher concentrations, resulting in a minimum in the flow stress that is concentration and temperature dependent. This minimum marks the transition from solute softening to hardening, which is found to be in reasonable agreement with experiments.

Evaluation of charge mobility in organic materials: from localized to delocalized descriptions at a first-principles level.

PubMed

Shuai, Zhigang; Wang, Linjun; Li, Qikai

2011-03-04

The carrier mobility for carbon electronic materials is an important parameter for optoelectronics. We report here some recently developed theoretical tools to predict the mobility without any free parameters. Carrier scatterings with phonons and traps are the key factors in evaluating the mobility. We consider three major scattering regimes: i) where the molecular internal vibration severely induces charge self-trapping and, thus, the hopping mechanism dominates; ii) where both intermolecular and intramolecular scatterings come to play roles, so the Holstein-Peierls polaron model is applied; and, iii) where charge is well delocalized with coherence length comparable with acoustic phonon wavelength, so that a deformation potential approach is more appropriate. We develop computational methods at the first-principles level for the three different cases that have extensive potential application in rationalizing material design.

Capturing nonlocal interaction effects in the Hubbard model: Optimal mappings and limits of applicability

NASA Astrophysics Data System (ADS)

van Loon, E. G. C. P.; Schüler, M.; Katsnelson, M. I.; Wehling, T. O.

2016-10-01

We investigate the Peierls-Feynman-Bogoliubov variational principle to map Hubbard models with nonlocal interactions to effective models with only local interactions. We study the renormalization of the local interaction induced by nearest-neighbor interaction and assess the quality of the effective Hubbard models in reproducing observables of the corresponding extended Hubbard models. We compare the renormalization of the local interactions as obtained from numerically exact determinant quantum Monte Carlo to approximate but more generally applicable calculations using dual boson, dynamical mean field theory, and the random phase approximation. These more approximate approaches are crucial for any application with real materials in mind. Furthermore, we use the dual boson method to calculate observables of the extended Hubbard models directly and benchmark these against determinant quantum Monte Carlo simulations of the effective Hubbard model.

Dielectric response of molecules in empirical tight-binding theory

NASA Astrophysics Data System (ADS)

Boykin, Timothy B.; Vogl, P.

2002-01-01

In this paper we generalize our previous approach to electromagnetic interactions within empirical tight-binding theory to encompass molecular solids and isolated molecules. In order to guarantee physically meaningful results, we rederive the expressions for relevant observables using commutation relations appropriate to the finite tight-binding Hilbert space. In carrying out this generalization, we examine in detail the consequences of various prescriptions for the position and momentum operators in tight binding. We show that attempting to fit parameters of the momentum matrix directly generally results in a momentum operator which is incompatible with the underlying tight-binding model, while adding extra position parameters results in numerous difficulties, including the loss of gauge invariance. We have applied our scheme, which we term the Peierls-coupling tight-binding method, to the optical dielectric function of the molecular solid PPP, showing that this approach successfully predicts its known optical properties even in the limit of isolated molecules.

Describing a Strongly Correlated Model System with Density Functional Theory.

PubMed

Kong, Jing; Proynov, Emil; Yu, Jianguo; Pachter, Ruth

2017-07-06

The linear chain of hydrogen atoms, a basic prototype for the transition from a metal to Mott insulator, is studied with a recent density functional theory model functional for nondynamic and strong correlation. The computed cohesive energy curve for the transition agrees well with accurate literature results. The variation of the electronic structure in this transition is characterized with a density functional descriptor that yields the atomic population of effectively localized electrons. These new methods are also applied to the study of the Peierls dimerization of the stretched even-spaced Mott insulator to a chain of H 2 molecules, a different insulator. The transitions among the two insulating states and the metallic state of the hydrogen chain system are depicted in a semiquantitative phase diagram. Overall, we demonstrate the capability of studying strongly correlated materials with a mean-field model at the fundamental level, in contrast to the general pessimistic view on such a feasibility.

Elastic constants of hcp 4He: Path-integral Monte Carlo results versus experiment

NASA Astrophysics Data System (ADS)

Ardila, Luis Aldemar Peña; Vitiello, Silvio A.; de Koning, Maurice

2011-09-01

The elastic constants of hcp 4He are computed using the path-integral Monte Carlo (PIMC) method. The stiffness coefficients are obtained by imposing different distortions to a periodic cell containing 180 atoms, followed by measurement of the elements of the corresponding stress tensor. For this purpose an appropriate path-integral expression for the stress tensor observable is derived and implemented into the pimc++ package. In addition to allowing the determination of the elastic stiffness constants, this development also opens the way to an explicit atomistic determination of the Peierls stress for dislocation motion using the PIMC technique. A comparison of the results to available experimental data shows an overall good agreement of the density dependence of the elastic constants, with the single exception of C13. Additional calculations for the bcc phase, on the other hand, show good agreement for all elastic constants.

Spontaneous symmetry breaking by double lithium adsorption in polyacenes

NASA Astrophysics Data System (ADS)

Ortiz, Yenni. P.; Seligman, Thomas H.

2010-12-01

We show that adsorption of one lithium atom to polyacenes, i.e. chains of linearly fused benzene rings, will cause such chains to be slightly deformed. If we adsorb a second identical atom on the opposite side of the same ring, this deformation is dramatically enhanced despite the fact that a symmetric configuration seems possible. We argue, that this may be due to an instability of the Jahn-Teller type possibly indeed to a Peierls instability.

Spontaneous symmetry breaking by double lithium adsorption in polyacenes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ortiz, Yenni. P.; Seligman, Thomas H.; Centro Internacional de Ciencias, Cuernavaca, Morelos

2010-12-23

We show that adsorption of one lithium atom to polyacenes, i.e. chains of linearly fused benzene rings, will cause such chains to be slightly deformed. If we adsorb a second identical atom on the opposite side of the same ring, this deformation is dramatically enhanced despite the fact that a symmetric configuration seems possible. We argue, that this may be due to an instability of the Jahn-Teller type possibly indeed to a Peierls instability.

Peierls Stress of Dislocations in Molecular Crystal Cyclotrimethylene Trinitramine

DTIC Science & Technology

2013-06-04

S0567740872007046. (20) Plimpton , S . J. Fast Parallel Algorithms for Short-Range Molecular Dynamics. J. Comput. Phys. 1995, 117, 1−19, DOI: 10.1006/jcph...and/or findings contained in this report are those of the author( s ) and should not contrued as an official Department of the Army position, policy or...UU 9. SPONSORING/MONITORING AGENCY NAME( S ) AND ADDRESS(ES) 6. AUTHORS 7. PERFORMING ORGANIZATION NAMES AND ADDRESSES U.S. Army Research Office

Suppression of Structural Phase Transition in VO2 by Epitaxial Strain in Vicinity of Metal-insulator Transition

PubMed Central

Yang, Mengmeng; Yang, Yuanjun; Bin Hong; Wang, Liangxin; Hu, Kai; Dong, Yongqi; Xu, Han; Huang, Haoliang; Zhao, Jiangtao; Chen, Haiping; Song, Li; Ju, Huanxin; Zhu, Junfa; Bao, Jun; Li, Xiaoguang; Gu, Yueliang; Yang, Tieying; Gao, Xingyu; Luo, Zhenlin; Gao, Chen

2016-01-01

Mechanism of metal-insulator transition (MIT) in strained VO2 thin films is very complicated and incompletely understood despite three scenarios with potential explanations including electronic correlation (Mott mechanism), structural transformation (Peierls theory) and collaborative Mott-Peierls transition. Herein, we have decoupled coactions of structural and electronic phase transitions across the MIT by implementing epitaxial strain on 13-nm-thick (001)-VO2 films in comparison to thicker films. The structural evolution during MIT characterized by temperature-dependent synchrotron radiation high-resolution X-ray diffraction reciprocal space mapping and Raman spectroscopy suggested that the structural phase transition in the temperature range of vicinity of the MIT is suppressed by epitaxial strain. Furthermore, temperature-dependent Ultraviolet Photoelectron Spectroscopy (UPS) revealed the changes in electron occupancy near the Fermi energy EF of V 3d orbital, implying that the electronic transition triggers the MIT in the strained films. Thus the MIT in the bi-axially strained VO2 thin films should be only driven by electronic transition without assistance of structural phase transition. Density functional theoretical calculations further confirmed that the tetragonal phase across the MIT can be both in insulating and metallic states in the strained (001)-VO2/TiO2 thin films. This work offers a better understanding of the mechanism of MIT in the strained VO2 films. PMID:26975328

Chemical Potential Tuning and Enhancement of Thermoelectric Properties in Indium Selenides.

PubMed

Rhyee, Jong-Soo; Kim, Jin Hee

2015-03-20

Researchers have long been searching for the materials to enhance thermoelectric performance in terms of nano scale approach in order to realize phonon-glass-electron-crystal and quantum confinement effects. Peierls distortion can be a pathway to enhance thermoelectric figure-of-merit ZT by employing natural nano-wire-like electronic and thermal transport. The phonon-softening known as Kohn anomaly, and Peierls lattice distortion decrease phonon energy and increase phonon scattering, respectively, and, as a result, they lower thermal conductivity. The quasi-one-dimensional electrical transport from anisotropic band structure ensures high Seebeck coefficient in Indium Selenide. The routes for high ZT materials development of In₄Se₃ - δ are discussed from quasi-one-dimensional property and electronic band structure calculation to materials synthesis, crystal growth, and their thermoelectric properties investigations. The thermoelectric properties of In₄Se₃ - δ can be enhanced by electron doping, as suggested from the Boltzmann transport calculation. Regarding the enhancement of chemical potential, the chlorine doped In₄Se₃ - δ Cl 0.03 compound exhibits high ZT over a wide temperature range and shows state-of-the-art thermoelectric performance of ZT = 1.53 at 450 °C as an n -type material. It was proven that multiple elements doping can enhance chemical potential further. Here, we discuss the recent progress on the enhancement of thermoelectric properties in Indium Selenides by increasing chemical potential.

Orientation influence on grain size-effects in ultrafine-grained magnesium

DOE PAGES

Fan, Haidong; Aubry, Sylvie; Arsenlis, A.; ...

2014-11-08

The mechanical behavior of ultrafine-grained magnesium was studied by discrete dislocation dynamics (DDD) simulations. Our results show basal slip yields a strong size effect, while prismatic and pyramidal slips produce a weak one. We developed a new size-strength model that considers dislocation transmission across grain boundaries. Good agreement between this model, current DDD simulations and previous experiments is observed. These results reveal that the grain size effect depends on 3 factors: Peierls stress, dislocation source strength and grain boundary strength.

Bereits nach Ablauf der Halbwertszeit droht der vollständige Zerfall Die britische Atomic Scientists’ Association, die Ideologie der „objektiven” Wissenschaft und die H-Bombe

NASA Astrophysics Data System (ADS)

Laucht, Christoph

Präsident Harry Trumans Verlautbarung vom 31.1.1950, seine Regierung wolle die Entwicklung der Wasserstoffbombe vorantreiben, fand große Beachtung in den britischen Medien. Die illustrierte Zeitschrift Picture Post widmete der HBombe einen Artikel, der unter anderem kurze Stellungnahmen der britischen Atomwissenschaftler Eric Burhop, Kathleen Lonsdale, Harrie Massey, Rudolf Peierls und Maurice Pryce enthielt, die alle Mitglieder der Atomic Scientists' Association (ASA) waren.

The legacy of uncertainty

NASA Technical Reports Server (NTRS)

Brown, Laurie M.

1993-01-01

An historical account is given of the circumstances whereby the uncertainty relations were introduced into physics by Heisenberg. The criticisms of QED on measurement-theoretical grounds by Landau and Peierls are then discussed, as well as the response to them by Bohr and Rosenfeld. Finally, some examples are given of how the new freedom to advance radical proposals, in part the result of the revolution brought about by 'uncertainty,' was implemented in dealing with the new phenomena encountered in elementary particle physics in the 1930's.

Topological electronic liquids: Electronic physics of one dimension beyond the one spatial dimension

NASA Astrophysics Data System (ADS)

Wiegmann, P. B.

1999-06-01

There is a class of electronic liquids in dimensions greater than 1 that shows all essential properties of one-dimensional electronic physics. These are topological liquids-correlated electronic systems with a spectral flow. Compressible topological electronic liquids are superfluids. In this paper we present a study of a conventional model of a topological superfluid in two spatial dimensions. This model is thought to be relevant to a doped Mott insulator. We show how the spectral flow leads to the superfluid hydrodynamics and how the orthogonality catastrophe affects off-diagonal matrix elements. We also compute the major electronic correlation functions. Among them are the spectral function, the pair wave function, and various tunneling amplitudes. To compute correlation functions we develop a method of current algebra-an extension of the bosonization technique of one spatial dimension. In order to emphasize a similarity between electronic liquids in one dimension and topological liquids in dimensions greater than 1, we first review the Fröhlich-Peierls mechanism of ideal conductivity in one dimension and then extend the physics and the methods into two spatial dimensions.

Analysis of nonlocal phonon thermal conductivity simulations showing the ballistic to diffusive crossover

NASA Astrophysics Data System (ADS)

Allen, Philip B.

2018-04-01

Simulations [e.g., X. W. Zhou et al., Phys. Rev. B 79, 115201 (2009), 10.1103/PhysRevB.79.115201] show nonlocal effects of the ballistic/diffusive crossover. The local temperature has nonlinear spatial variation not contained in the local Fourier law j ⃗(r ⃗) =-κ ∇ ⃗T (r ⃗) . The heat current j ⃗(r ⃗) depends not just on the local temperature gradient ∇ ⃗T (r ⃗) but also on temperatures at points r⃗' within phonon mean free paths, which can be micrometers long. This paper uses the Peierls-Boltzmann transport theory in nonlocal form to analyze the spatial variation Δ T (r ⃗) . The relaxation-time approximation (RTA) is used because the full solution is very challenging. Improved methods of extrapolation to obtain the bulk thermal conductivity κ are proposed. Callaway invented an approximate method of correcting RTA for the q ⃗ (phonon wave vector or crystal momentum) conservation of N (Normal as opposed to Umklapp) anharmonic collisions. This method is generalized to the nonlocal case where κ (k ⃗) depends on the wave vector of the current j ⃗(k ⃗) and temperature gradient i k ⃗Δ T (k ⃗) .

Nonplanar core structure of the screw dislocations in tantalum from the improved Peierls-Nabarro theory

NASA Astrophysics Data System (ADS)

Hu, Xiangsheng; Wang, Shaofeng

2018-02-01

The extended structure of ? screw dislocation in Ta has been studied theoretically using the improved Peierls-Nabarro model combined with the first principles calculation. An instructive way to derive the fundamental equation for dislocations with the nonplanar structure is presented. The full ?-surface of ? plane in tantalum is evaluated from the first principles. In order to compare the energy of the screw dislocation with different structures, the structure parameter is introduced to describe the core configuration. Each kind of screw dislocation is described by an overall-shape component and a core component. Far from the dislocation centre, the asymptotic behaviour of dislocation is uniquely controlled by the overall-shape component. Near the dislocation centre, the structure detail is described by the core component. The dislocation energy is explicitly plotted as a function of the core parameter for the nonplanar dislocation as well as for the planar dislocation. It is found that in the physical regime of the core parameter, the sixfold nonplanar structure always has the lowest energy. Our result clearly confirms that the sixfold nonplanar structure is the most stable. Furthermore, the pressure effect on the dislocation structure is explored up to 100 GPa. The stability of the sixfold nonplanar structure is not changed by the applied pressure. The equilibrium structure and the related stress field are calculated, and a possible mechanism of the dislocation movement is discussed briefly based on the structure deformation caused by the external stress.

Role of hydrodynamic viscosity on phonon transport in suspended graphene

NASA Astrophysics Data System (ADS)

Li, Xun; Lee, Sangyeop

2018-03-01

When phonon transport is in the hydrodynamic regime, the thermal conductivity exhibits peculiar dependences on temperatures (T ) and sample widths (W ). These features were used in the past to experimentally confirm the hydrodynamic phonon transport in three-dimensional bulk materials. Suspended graphene was recently predicted to exhibit strong hydrodynamic features in thermal transport at much higher temperature than the three-dimensional bulk materials, but its experimental confirmation requires quantitative guidance by theory and simulation. Here we quantitatively predict those peculiar dependences using the Monte Carlo solution of the Peierls-Boltzmann equation with an ab initio full three-phonon scattering matrix. Thermal conductivity is found to increase as Tα where α ranges from 1.89 to 2.49 depending on a sample width at low temperatures, much larger than 1.68 of the ballistic case. The thermal conductivity has a width dependence of W1.17 at 100 K, clearly distinguished from the sublinear dependence of the ballistic-diffusive regime. These peculiar features are explained with a phonon viscous damping effect of the hydrodynamic regime. We derive an expression for the phonon hydrodynamic viscosity from the Peierls-Boltzmann equation, and discuss the fact that the phonon viscous damping explains well those peculiar dependences of thermal conductivity at 100 K. The phonon viscous damping still causes significant thermal resistance when a temperature is 300 K and a sample width is around 1 µm, even though the hydrodynamic regime is not dominant over other regimes at this condition.

Possible origin of the discrepancy in Peierls stresses of fcc metals: First-principles simulations of dislocation mobility in aluminum

NASA Astrophysics Data System (ADS)

Shin, Ilgyou; Carter, Emily A.

2013-08-01

Dislocation motion governs the strength and ductility of metals, and the Peierls stress (σp) quantifies dislocation mobility. σp measurements carry substantial uncertainty in face-centered cubic (fcc) metals, and σp values can differ by up to two orders of magnitude. We perform first-principles simulations based on orbital-free density functional theory (OFDFT) to calculate the most accurate currently possible σp for the motion of (1)/(2)<110>111 dislocations in fcc Al. We predict the σps of screw and edge dislocations (dissociated in their equilibrium state) to be 1.9×10-4G and 4.9×10-5G, respectively (G is the shear modulus). These values fall within the range of measurements from mechanical deformation tests (10-4-10-5G). OFDFT also finds a new metastable structure for a screw dislocation not seen in earlier simulations, in which a dislocation core on the glide plane does not dissociate into partials. The corresponding σp for this undissociated dislocation is predicted to be 1.1×10-2G, which agrees with typical Bordoni peak measurements (10-2-10-3G). The calculated σps for dissociated and undissociated screw dislocations differ by two orders of magnitude. The presence of undissociated, as well as dissociated, screw dislocations may resolve the decades-long mystery in fcc metals regarding the two orders of magnitude discrepancy in σp measurements.

Chemical Potential Tuning and Enhancement of Thermoelectric Properties in Indium Selenides

PubMed Central

Rhyee, Jong-Soo; Kim, Jin Hee

2015-01-01

Researchers have long been searching for the materials to enhance thermoelectric performance in terms of nano scale approach in order to realize phonon-glass-electron-crystal and quantum confinement effects. Peierls distortion can be a pathway to enhance thermoelectric figure-of-merit ZT by employing natural nano-wire-like electronic and thermal transport. The phonon-softening known as Kohn anomaly, and Peierls lattice distortion decrease phonon energy and increase phonon scattering, respectively, and, as a result, they lower thermal conductivity. The quasi-one-dimensional electrical transport from anisotropic band structure ensures high Seebeck coefficient in Indium Selenide. The routes for high ZT materials development of In4Se3−δ are discussed from quasi-one-dimensional property and electronic band structure calculation to materials synthesis, crystal growth, and their thermoelectric properties investigations. The thermoelectric properties of In4Se3−δ can be enhanced by electron doping, as suggested from the Boltzmann transport calculation. Regarding the enhancement of chemical potential, the chlorine doped In4Se3−δCl0.03 compound exhibits high ZT over a wide temperature range and shows state-of-the-art thermoelectric performance of ZT = 1.53 at 450 °C as an n-type material. It was proven that multiple elements doping can enhance chemical potential further. Here, we discuss the recent progress on the enhancement of thermoelectric properties in Indium Selenides by increasing chemical potential. PMID:28788002

Short range smectic order driving long range nematic order: Example of cuprates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Markiewicz, R. S.; Lorenzana, J.; Seibold, G.

We present a model for describing the combined presence of nematic and ‘smectic’ or stripe-like orders seen in recent scanning tunneling microscopy (STM) experiments on cuprates. The smectic order is treated as an electronic charge density wave with an associated Peierls distortion or a ‘Pomeranchuk wave’. This primary order is restricted to nanoscale domains by disorder effects, while the secondary coupling to strain generates the nematic order with a considerably longer range. Lastly, a variety of experimental results are shown to be consistent with our theoretical predictions.

Properties of resonance wave functions.

NASA Technical Reports Server (NTRS)

More, R. M.; Gerjuoy, E.

1973-01-01

Construction and study of resonance wave functions corresponding to poles of the Green's function for several illustrative models of theoretical interest. Resonance wave functions obtained from the Siegert and Kapur-Peierls definitions of the resonance energies are compared. The comparison especially clarifies the meaning of the normalization constant of the resonance wave functions. It is shown that the wave functions may be considered renormalized in a sense analogous to that of quantum field theory. However, this renormalization is entirely automatic, and the theory has neither ad hoc procedures nor infinite quantities.

Short range smectic order driving long range nematic order: Example of cuprates

DOE PAGES

Markiewicz, R. S.; Lorenzana, J.; Seibold, G.; ...

2016-01-27

We present a model for describing the combined presence of nematic and ‘smectic’ or stripe-like orders seen in recent scanning tunneling microscopy (STM) experiments on cuprates. The smectic order is treated as an electronic charge density wave with an associated Peierls distortion or a ‘Pomeranchuk wave’. This primary order is restricted to nanoscale domains by disorder effects, while the secondary coupling to strain generates the nematic order with a considerably longer range. Lastly, a variety of experimental results are shown to be consistent with our theoretical predictions.

More Phases in the Affleck-Marston Mean Field Theory

NASA Astrophysics Data System (ADS)

Voo, Khee-Kyun; Mou, Chung-Yu

2003-03-01

The Affleck-Marston (AM) mean field theory is re-examined with emphasis on the possibility of inhomogeneous solutions. It is found that phases with superstructures upon the fundamental order Peierls and flux (such as topological stripes) may be developed at finite hole-dopings, and glassy phases dominate over the small hopping regime. These phases have an universal feature of always gapped Fermi level and may be related to the pseudogap observed in experiments, hence revealing a more intimate relationship between the theory and the high-Tc cuprates.

Critical scaling analysis for displacive-type organic ferroelectrics around ferroelectric transition

NASA Astrophysics Data System (ADS)

Ding, L. J.

2017-04-01

The critical scaling properties of displacive-type organic ferroelectrics, in which the ferroelectric-paraelectric transition is induced by spin-Peierls instability, are investigated by Green's function theory through the modified Arrott plot, critical isothermal and electrocaloric effect (ECE) analysis around the transition temperature TC. It is shown that the electric entropy change - ΔS follows a power-law dependence of electric field E : - ΔS ∼En with n satisfying the Franco equation n(TC) = 1 +(β - 1) /(β + γ) = 0.618, wherein the obtained critical exponents β = 0.440 and γ = 1.030 are not only corroborated by Kouvel-Fisher method, but also confirm the Widom critical relation δ = 1 + γ / β. The self-consistency and reliability of the obtained critical exponents are further verified by the scaling equations. Additionally, a universal curve of - ΔS is constructed with rescaling temperature and electric field, so that one can extrapolate the ECE in a certain temperature and electric field range, which would be helpful in designing controlled electric refrigeration devices.

The phase transition in VO 2 probed using x-ray, visible and infrared radiations

DOE PAGES

Kumar, Suhas; Strachan, John Paul; Kilcoyne, A. L. David; ...

2016-02-15

Vanadium dioxide (VO 2) is a model system that has been used to understand closely occurring multiband electronic (Mott) and structural (Peierls) transitions for over half a century due to continued scientific and technological interests. Among the many techniques used to study VO 2, the most frequently used involve electromagnetic radiation as a probe. Understanding of the distinct physical information provided by different probing radiations is incomplete, mostly owing to the complicated nature of the phase transitions. Here, we use transmission of spatially averaged infrared (λ = 1.5 μm) and visible (λ = 500 nm) radiations followed by spectroscopy andmore » nanoscale imaging using x-rays (λ = 2.25–2.38 nm) to probe the same VO 2 sample while controlling the ambient temperature across its hysteretic phase transitions and monitoring its electrical resistance. We directly observed nanoscale puddles of distinct electronic and structural compositions during the transition. The two main results are that, during both heating and cooling, the transition of infrared and visible transmission occurs at significantly lower temperatures than the Mott transition, and the electronic (Mott) transition occurs before the structural (Peierls) transition in temperature. We use our data to provide insights into possible microphysical origins of the different transition characteristics. We highlight that it is important to understand these effects because small changes in the nature of the probe can yield quantitatively, and even qualitatively, different results when applied to a non-trivial multiband phase transition. Our results guide more judicious use of probe type and interpretation of the resulting data.« less

Deformation of phase D and Earth's deep water cycle

NASA Astrophysics Data System (ADS)

Walker, A.; Skelton, R.; Nowacki, A.

2016-12-01

The stability of dense hydrous magnesium silicates such as phase D in subducting slabs provide a potential path for hydrogen transport from the Earth's surface environment into the lower mantle. Recent analysis of source-side shear wave splitting for rays from deep earthquakes around slabs detected a signal of anisotropy that could be attributed to the deformation of phase D [Nowacki et al. 2015; Geochem. Geophys. Geosyst., 16, 764-784]. If this is the case these observations could provide an estimate of the hydrogen flux into the lower mantle at depths beyond shallow recycling through the volcanic arc. However, the processes leading to the deformation of phase D and the generation of seismic anisotropy are not well known and this is a barrier to progress. Here we present initial results of simulations designed to reveal how easily different dislocations move in phase D during deformation and lead to the generation of seismic anisotropy measured by shear wave splitting. In particular, we use atomic scale simulations to calculate the energies of generalised stacking faults in phase D, which are used to parameterise Peierls-Nabarro models of dislocation structures and Peierls stresses at pressures up to 60 GPa. We then use results from these calculations as parameters for models of texture development in polycrystalline aggregates during deformation using the visco-plastic self-consistent approach. In combination with measurement of the distribution of seismic anisotropy around subducting slabs, and an analysis of the strain pattern expected as slabs pass through the transition zone, these results could constrain an important part of Earth's deep water cycle.

Ab initio phonon thermal transport in monolayer InSe, GaSe, GaS, and alloys

NASA Astrophysics Data System (ADS)

Pandey, Tribhuwan; Parker, David S.; Lindsay, Lucas

2017-11-01

We compare vibrational properties and phonon thermal conductivities (κ) of monolayer InSe, GaSe, and GaS systems using density functional theory and Peierls-Boltzmann transport methods. In going from InSe to GaSe to GaS, system mass decreases giving both increasing acoustic phonon velocities and decreasing scattering of these heat-carrying modes with optic phonons, ultimately giving {κ }{InSe}< {κ }{GaSe}< {κ }{GaS}. This behavior is demonstrated by correlating the scattering phase space limited by fundamental conservation conditions with mode scattering rates and phonon dispersions for each material. We also show that, unlike flat monolayer systems such as graphene, in InSe, GaSe and GaS thermal transport is governed by in-plane vibrations. Alloying of InSe, GaSe, and GaS systems provides an effective method for modulating their κ through intrinsic vibrational modifications and phonon scattering from mass disorder giving reductions ˜2-3.5 times. This disorder also suppresses phonon mean free paths in the alloy systems compared to those in their crystalline counterparts. This work provides fundamental insights of lattice thermal transport from basic vibrational properties for an interesting set of two-dimensional materials.

The increase in conductance of a gold single atom chain during elastic elongation

NASA Astrophysics Data System (ADS)

Tavazza, F.; Barzilai, S.; Smith, D. T.; Levine, L. E.

2013-02-01

The conductance of monoatomic gold wires has been studied using ab initio calculations and the transmission was found to vary with the elastic strain. Counter-intuitively, the conductance was found to increase for the initial stages of the elongation, where the structure has a zigzag shape and the bond angles increase from ≈140° toward ≈160°. After a certain elongation limit, where the angles are relatively high, the bond length elongation associated with a Peierls distortion reverses this trend and the conductance decreases. These simulations are in good agreement with previously unexplained experimental results.

Alloy softening in binary iron solid solutions

NASA Technical Reports Server (NTRS)

Stephens, J. R.; Witzke, W. R.

1976-01-01

An investigation was conducted to determine softening and hardening behavior in 19 binary iron-alloy systems. Microhardness tests were conducted at four temperatures in the range 77 to 411 K. Alloy softening was exhibited by 17 of the 19 alloy systems. Alloy softening observed in 15 of the alloy systems was attributed to an intrinsic mechanism, believed to be lowering of the Peierls (lattice friction) stress. Softening and hardening rates could be correlated with the atomic radius ratio of solute to iron. Softening observed in two other systems was attributed to an extrinsic mechanism, believed to be associated with scavenging of interstitial impurities.

Electromagnetic effects on explosive reaction and plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tasker, Douglas G; Whitley, Von H; Mace, Jonathan L

2010-01-01

A number of studies have reported that electric fields can have quantifiable effects on the initiation and growth of detonation, yet the mechanisms of these effects are not clear. Candidates include Joule heating of the reaction zone, perturbations to the activation energy for chemical reaction, reduction of the Peierls energy barrier that facilitates dislocation motion, and acceleration of plasma projected from the reaction zone. In this study the possible role of plasma in the initiation and growth of explosive reaction is investigated. The effects of magnetic and electric field effects on reaction growth will be reviewed and recent experiments reported.

My Career as a Theoretical Physicist - So Far

NASA Astrophysics Data System (ADS)

Langer, J. S.

2017-03-01

Theoretical physics and the institutions that support it have changed greatly during my career. In this article, I recount some of my most memorable experiences as a physicist, first as a graduate student with Rudolf Peierls at the University of Birmingham in England and later as a colleague of Walter Kohn at the Institute for Theoretical Physics in Santa Barbara, California. I use this account to illustrate some of the changes that have occurred in my field and also as a rationale for asserting that theoretical physics has an increasingly vital role to play in modern science.

Etude theorique des fluctuations structurales dans les composes organiques a dimensionnalite reduite

NASA Astrophysics Data System (ADS)

Dumoulin, Benoit

Les systemes a dimensionnalite reduite constituent maintenant une branche entiere de la physique de la matiere condensee. Cette derniere s'est developpee rapidement au cours des dernieres annees, avec la decouverte des materiaux organiques qui presentent, justement, des proprietes physiques fortement anisotropes. Cette these presente une etude en trois parties de plusieurs composes organiques qui, bien que tres differents du point de vue de leurs compositions chimiques et de leurs proprietes physiques a haute temperature, subissent tous une instabilite structurale a tres basse temperature. De plus, dans chacun des cas, l'instabilite structurale est precedee d'un important regime fluctuatif a partir duquel les proprietes physiques changent de maniere significative. Notre etude suit un ordre chronologique inverse puisque nous nous attardons en premier lieu au cas de composes recemment decouverts: les composes de la famille des (BCPTTF)2X (X = PF6 , AsF6). Ces derniers sont des isolants magnetiques a la temperature ambiante et subissent une instabilite structurale de type spin-Peierls a une temperature appelee TSP. En particulier, nous nous interessons a l'etude des proprietes physiques de ces systemes dans le regime fluctuatif, qui precede cette instabilite. Notre etude theorique nous permet de comprendre en detail comment ces systemes s'approchent de l'instabilite struturale. Dans la seconde partie de cette these, nous etudions le regime fluctuatif (pre-transitionnel) observe experimentalement dans le compose de (TMTTF)2PF6. Ce compose organique, dont la structure s'apparente aux sels de Bechgaard, subit une instabilite de type spin-Peierls a une temperature T SP = 19K. Bien que ce compose possede la particularite d'etre un bon conducteur a la temperature ambiante, il subit une transition de type Mott-Hubbard a une temperature Trho ≈ 220K et devient alors un isolant magnetique, analogue aux composes de la famille des (BCPTTF)2X. Le regime fluctuatif precedant l'instabilite spin-Peierls apparait ensuite vers 60K. Notre etude theorique montre qu'un modele d'electrons en interaction de type "g-ologie" avec possibilite de processus umklapp permet de bien rendre compte des proprietes physiques de ce systeme. Finalement, la troisieme partie de cette these porte sur l'etude des premiers composes organiques quasi-unidimensionnels a avoir ete synthetises: les composes de la famille du TTF-TCNQ. Notre etude theorique des instabilites structurales que presentent ces composes n'est evidemment pas la premiere. L'originalite de cette derniere est qu'elle tient compte des fortes interactions entre les electrons, presentent dans ces composes. Pour tenir compte de telles interactions, nous avons choisi la formulation "liquide de Luttinger" qui nous permet de mieux traiter ce regimne dit de couplage fort.

The high temperature impact response of tungsten and chromium

NASA Astrophysics Data System (ADS)

Zaretsky, E. B.; Kanel, G. I.

2017-09-01

The evolution of elastic-plastic shock waves has been studied in pure polycrystalline tungsten and chromium at room and elevated temperatures over propagation distances ranging from 0.05 to 3 mm (tungsten) and from 0.1 to 2 mm (chromium). The use of fused silica windows in all but one experiment with chromium and in several high temperature experiments with tungsten led to the need for performing shock and optic characterization of these windows over the 300-1200 K temperature interval. Experiments with tungsten and chromium samples showed that annealing of the metals transforms the initial ramping elastic wave into a jump-like wave, substantially increasing the Hugoniot elastic limits of the metals. With increased annealing time, the spall strength of the two metals slightly increases. Both at room and at high temperatures, the elastic precursor in the two metals decays in two distinct regimes. At propagation distances smaller than ˜1 mm (tungsten) or ˜0.5 mm (chromium), decay is fast, with the dislocation motion and multiplication being controlled by phonon viscous drag. At greater distances, the rate of decay becomes much lower, with control of the plastic deformation being passed to the thermally activated generation and motion of dislocation double-kinks. The stress at which this transition takes place virtually coincides with the Peierls stress τP of the active glide system. Analysis of the annealing effects in both presently and previously studied BCC metals (i.e., Ta, V, Nb, Mo, W, and Cr) and of the dependencies of their normalized Peierls stresses τP(θ) /τP(0 ) on the normalized temperature θ=T /Tm allows one to conclude that the non-planar, split into several glide planes, structure of the dislocation core in these metals is mainly responsible for their plastic deformation features.

Multiple Redox Modes in the Reversible Lithiation of High-Capacity, Peierls-Distorted Vanadium Sulfide

DOE PAGES

Britto, Sylvia; Leskes, Michal; Hua, Xiao; ...

2015-06-08

Vanadium sulfide VS 4 in the patronite mineral structure, is a linear chain compound comprising vanadium atoms coordinated by disulfide anions [S 2] 2–. 51V NMR shows that the material, despite having V formally in the d 1 configuration, is diamagnetic, suggesting potential dimerization through metal-metal bonding associated with a Peierls distortion of the linear chains. This is supported by density functional calculations, and is also consistent with the observed alternation in V-V distances of 2.8 Å and 3.2 Å along the chains. Partial lithiation results in reduction of the disulfide ions to sulfide S 2–, including via an internalmore » redox process whereby an electron from V 4+ is transferred to [S 2] 2– resulting in oxidation of V 4+ to V 5+ and reduction of the [S 2] 2– to S 2- to form Li 3VS 4 containing tetrahedral [VS 4] 3– anions. On further lithiation this is followed by reduction of the V 5+ in Li 3VS 4 to form Li 3+xVS 4 (x=0.5-1), a mixed valent V 4+/V 5+ compound. Eventually reduction to Li 2S plus elemental V occurs. Despite the complex redox processes involving both the cation and the anion occurring in this material, the system is found to be partially reversible between 0 and 3 V. In conclusion, the unusual redox processes in this system are elucidated using a suite of short range characterization tools including 51V Nuclear Magnetic Resonance spectroscopy (NMR), S Kedge X-ray Absorption Near Edge Spectroscopy (XANES) and Pair Distribution Function (PDF) Analysis of X-ray data.« less

Analytic and numeric Green's functions for a two-dimensional electron gas in an orthogonal magnetic field

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cresti, Alessandro; Grosso, Giuseppe; Parravicini, Giuseppe Pastori

2006-05-15

We have derived closed analytic expressions for the Green's function of an electron in a two-dimensional electron gas threaded by a uniform perpendicular magnetic field, also in the presence of a uniform electric field and of a parabolic spatial confinement. A workable and powerful numerical procedure for the calculation of the Green's functions for a large infinitely extended quantum wire is considered exploiting a lattice model for the wire, the tight-binding representation for the corresponding matrix Green's function, and the Peierls phase factor in the Hamiltonian hopping matrix element to account for the magnetic field. The numerical evaluation of themore » Green's function has been performed by means of the decimation-renormalization method, and quite satisfactorily compared with the analytic results worked out in this paper. As an example of the versatility of the numerical and analytic tools here presented, the peculiar semilocal character of the magnetic Green's function is studied in detail because of its basic importance in determining magneto-transport properties in mesoscopic systems.« less

Hubbard physics in the PAW GW approximation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Booth, J. M., E-mail: jamie.booth@rmit.edu.au; Smith, J. S.; Russo, S. P.

It is demonstrated that the signatures of the Hubbard Model in the strongly interacting regime can be simulated by modifying the screening in the limit of zero wavevector in Projector-Augmented Wave GW calculations for systems without significant nesting. This modification, when applied to the Mott insulator CuO, results in the opening of the Mott gap by the splitting of states at the Fermi level into upper and lower Hubbard bands, and exhibits a giant transfer of spectral weight upon electron doping. The method is also employed to clearly illustrate that the M{sub 1} and M{sub 2} forms of vanadium dioxidemore » are fundamentally different types of insulator. Standard GW calculations are sufficient to open a gap in M{sub 1} VO{sub 2}, which arise from the Peierls pairing filling the valence band, creating homopolar bonds. The valence band wavefunctions are stabilized with respect to the conduction band, reducing polarizability and pushing the conduction band eigenvalues to higher energy. The M{sub 2} structure, however, opens a gap from strong on-site interactions; it is a Mott insulator.« less

Ab initio phonon thermal transport in monolayer InSe, GaSe, GaS, and alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pandey, Tribhuwan; Parker, David S.; Lindsay, Lucas

We compare vibrational properties and phonon thermal conductivities (κ) of monolayer InSe, GaSe and GaS systems using density functional theory and Peierls-Boltzmann transport methods. In going from InSe to GaSe to GaS, system mass decreases giving both increasing acoustic phonon velocities and decreasing scattering of these heat-carrying modes with optic phonons, ultimately giving κInSe< κGaSe< κGaS. This behavior is demonstrated by correlating the scattering phase space limited by fundamental conservation conditions with mode scattering rates and phonon dispersions for each material. We also show that, unlike flat monolayer systems such as graphene, thermal transport is governed by in-plane vibrations inmore » InSe, GaSe and GaS, similar to buckled monolayer materials such as silicene. Alloying of InSe, GaSe and GaS systems provides an effective method for modulating their κ through intrinsic vibrational modifications and phonon scattering from mass disorder giving reductions ~2-3.5 times. This disorder also suppresses phonon mean free paths in the alloy systems compared to those in their crystalline counterparts. This work provides fundamental insights of lattice thermal transport from basic vibrational properties for an interesting set of two-dimensional materials.« less

Modified Chapman-Enskog moment approach to diffusive phonon heat transport.

PubMed

Banach, Zbigniew; Larecki, Wieslaw

2008-12-01

A detailed treatment of the Chapman-Enskog method for a phonon gas is given within the framework of an infinite system of moment equations obtained from Callaway's model of the Boltzmann-Peierls equation. Introducing no limitations on the magnitudes of the individual components of the drift velocity or the heat flux, this method is used to derive various systems of hydrodynamic equations for the energy density and the drift velocity. For one-dimensional flow problems, assuming that normal processes dominate over resistive ones, it is found that the first three levels of the expansion (i.e., the zeroth-, first-, and second-order approximations) yield the equations of hydrodynamics which are linearly stable at all wavelengths. This result can be achieved either by examining the dispersion relations for linear plane waves or by constructing the explicit quadratic Lyapunov entropy functionals for the linear perturbation equations. The next order in the Chapman-Enskog expansion leads to equations which are unstable to some perturbations. Precisely speaking, the linearized equations of motion that describe the propagation of small disturbances in the flow have unstable plane-wave solutions in the short-wavelength limit of the dispersion relations. This poses no problem if the equations are used in their proper range of validity.

Insulating ferromagnetic oxide films: the controlling role of oxygen vacancy ordering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Salafranca Laforga, Juan I; Salafranca, Juan; Biskup, Nevenko

2014-01-01

The origin of ferromagnetism in strained epitaxial LaCoO3 films has been a long-standing mystery. Here, we combine atomically resolved Z-contrast imaging, electron-energy-loss spectroscopy, and density-functional calculations to demonstrate that, in epitaxial LaCoO3 films, oxygen-vacancy superstructures release strain, control the film s electronic properties, and produce the observed ferromagnetism via the excess electrons in the Co d states. Although oxygen vacancies typically dope a material n-type, we find that ordered vacancies induce Peierls-like minigaps which, combined with strain relaxation, trigger a nonlinear rupture of the energy bands, resulting in insulating behavior.

Insulating Ferromagnetic LaCoO3-δ Films: A Phase Induced by Ordering of Oxygen Vacancies

NASA Astrophysics Data System (ADS)

Biškup, Neven; Salafranca, Juan; Mehta, Virat; Oxley, Mark P.; Suzuki, Yuri; Pennycook, Stephen J.; Pantelides, Sokrates T.; Varela, Maria

2014-02-01

The origin of ferromagnetism in strained epitaxial LaCoO3 films has been a long-standing mystery. Here, we combine atomically resolved Z-contrast imaging, electron-energy-loss spectroscopy, and density-functional calculations to demonstrate that, in epitaxial LaCoO3 films, oxygen-vacancy superstructures release strain, control the film's electronic properties, and produce the observed ferromagnetism via the excess electrons in the Co d states. Although oxygen vacancies typically dope a material n-type, we find that ordered vacancies induce Peierls-like minigaps which, combined with strain relaxation, trigger a nonlinear rupture of the energy bands, resulting in insulating behavior.

Carrier-doped aromatic hydrocarbons: a new platform in condensed matter chemistry and physics.

PubMed

Heguri, Satoshi; Tanigaki, Katsumi

2018-02-27

High-quality bulk samples of the first four polyacenes, which are naphthalene, anthracene, tetracene, and pentacene, doped with alkali metal in 1 : 1 and 1 : 2 stoichiometries were prepared and their fundamental properties were systematically studied. A new systematic understanding on the electronic states of electron-doped polyacenes sensitive to the energetic balance among on-site Coulomb repulsion, bandwidth and the Peierls instability was provided. The carrier-doped typical aromatic hydrocarbons showed a large variety of properties as well as charge transfer complexes and metal-doped fullerides. We open a new avenue for organometallic and inorganic chemistry.

Exact diffusion constant in a lattice-gas wind-tree model on a Bethe lattice

NASA Astrophysics Data System (ADS)

Zhang, Guihua; Percus, J. K.

1992-02-01

Kong and Cohen [Phys. Rev. B 40, 4838 (1989)] obtained the diffusion constant of a lattice-gas wind-tree model in the Boltzmann approximation. The result is consistent with computer simulations for low tree concentration. In this Brief Report we find the exact diffusion constant of the model on a Bethe lattice, which turns out to be identical with the Kong-Cohen and Gunn-Ortuño results. Our interpretation is that the Boltzmann approximation is exact for this type of diffusion on a Bethe lattice in the same sense that the Bethe-Peierls approximation is exact for the Ising model on a Bethe lattice.

A review of the deformation behavior of tungsten at temperatures less than 0.2 of the melting point /K/

NASA Technical Reports Server (NTRS)

Stephens, J. R.

1974-01-01

The deformation behavior of tungsten at temperatures below 0.2 times the absolute melting temperature is reviewed with primary emphasis on the temperature dependence of the yield stress and the ductile-brittle transition. It is concluded that a model based on the high Peierls stress of tungsten best accounts for the observed mechanical behavior at low temperatures. Recent research suggests an important role of electron concentration and bonding on the mechanical behavior of tungsten. Future research on tungsten should include studies to define more clearly the correlation between electron concentration and mechanical behavior of alloys of tungsten and other transition metal alloys.

Review of deformation behavior of tungsten at temperature less than 0.2 absolute melting temperature

NASA Technical Reports Server (NTRS)

Stephens, J. R.

1972-01-01

The deformation behavior of tungsten at temperatures 0.2 T sub m is reviewed, with primary emphasis on the temperature dependence of the yield stress and the ductile-brittle transition temperature. It appears that a model based on the high Peierls stress of tungsten best accounts for the observed mechanical behavior at low temperatures. Recent research is discussed which suggests an important role of electron concentration and bonding on the mechanical behavior of tungsten. It is concluded that future research on tungsten should include studies to define more clearly the correlation between electron concentration and mechanical behavior of tungsten alloys and other transition metal alloys.

Charge modulation in two-dimensional compounds

NASA Astrophysics Data System (ADS)

Monceau, Pierre

2015-03-01

Although the first measurements demonstrating charge modulation were performed forty years ago, many open questions are now the matter of intense research. In the first part of this short review, some recent results obtained on transition metal dichalcogenides (MX2) compounds will be presented such as: mechanism of the Peierls transition, effect of strong electron-phonon coupling, soft mode in the phonon dispersion, chirality effects,....Charge order, ferroelectricity, frustration, glassiness in organic 2D systems will be the subject of the second part. The third part will be devoted to describe the properties of a new family of 2D compounds, namely rare earth tritellurides, in which the size of the rare earth determine the charge density wave transition temperature.

Investigating phonon-mediated interactions with polar molecules

NASA Astrophysics Data System (ADS)

Sous, John; Madison, Kirk; Berciu, Mona; Krems, Roman

2017-04-01

We show that an ensemble of polar molecules in an optical lattice realizes the Peierls polaron model for hard-core particles/ pseudospins. We analyze the quasiparticle spectrum in the one-particle subspace, the two-particle subspace and at finite concentrations. We derive an effective model that describes the low-energy behavior of the system. We show that the Hamiltonian includes phonon-mediated repulsions and phonon-mediated ``pair-hopping'' terms which move the particle pair as a whole. We show that microwave excitations of the system exhibit signatures of these interactions. These results pave the way for the experimental observation of phonon-mediated repulsion. This work was supported by NSERC of Canada and the Stewart Blusson Quantum Matter Institute.

Ising tricriticality in the extended Hubbard model with bond dimerization

NASA Astrophysics Data System (ADS)

Fehske, Holger; Ejima, Satoshi; Lange, Florian; Essler, Fabian H. L.

We explore the quantum phase transition between Peierls and charge-density-wave insulating states in the one-dimensional, half-filled, extended Hubbard model with explicit bond dimerization. We show that the critical line of the continuous Ising transition terminates at a tricritical point, belonging to the universality class of the tricritical Ising model with central charge c=7/10. Above this point, the quantum phase transition becomes first order. Employing a numerical matrix-product-state based (infinite) density-matrix renormalization group method we determine the ground-state phase diagram, the spin and two-particle charge excitations gaps, and the entanglement properties of the model with high precision. Performing a bosonization analysis we can derive a field description of the transition region in terms of a triple sine-Gordon model. This allows us to derive field theory predictions for the power-law (exponential) decay of the density-density (spin-spin) and bond-order-wave correlation functions, which are found to be in excellent agreement with our numerical results. This work was supported by Deutsche Forschungsgemeinschaft (Germany), SFB 652, project B5, and by the EPSRC under Grant No. EP/N01930X/1 (FHLE).

Ab initio study of properties of BaBiO3 at high pressure

NASA Astrophysics Data System (ADS)

Martoňák, Roman; Ceresoli, Davide; Kagayama, Tomoko; Tosatti, Erio

BaBiO3 is a mixed-valence perovskite which escapes metallic state by creating a Bi-O bond disproportionation or CDW pattern, resulting in a Peierls semiconductor with gap of nearly 1 eV at zero pressure. Evolution of structural and electronic properties at high pressure is, however, largely unknown. Pressure, it might be natural to expect, could reduce the bond-disproportionation and bring the system closer to metalicity or even superconductivity. We address this question by ab initio DFT methods based on GGA and hybrid functionals in combination with crystal structure prediction techniques based on genetic algorithms. We analyze the pressure evolution of bond disproportionation as well as other order parameters related to octahedra rotation for various phases in connection with corresponding evolution of the electronic structure. Results indicate that BaBiO3 continues to resist metalization also under pressure, through structural phase transitions which sustain and in fact increase the diversity of length of Bi-O bonds for neighboring Bi ions, in agreement with preliminary high pressure resistivity data. R.M. Slovak Research and Development Agency Contract APVV-15-0496, VEGA project No. 1-0904-15; E.T. ERC MODPHYSFRICT Advanced Grant No. 320796.

Detection of plasticity mechanisms in an energetic molecular crystal through shock-like 3D unidirectional compressions: A Molecular Dynamics study

NASA Astrophysics Data System (ADS)

Lafourcade, Paul; Denoual, Christophe; Maillet, Jean-Bernard

2017-06-01

TATB crystal structure consists in graphitic-like sheets arranged in the a-b plane where a, b and c define the edge vectors of the unit cell. This type of stacking provides the TATB monocrystal very anisotropic physical, chemical and mechanical properties. In order to explore which mechanisms are involved in TATB plasticity, we use a Molecular Dynamics code in which the overall deformation is prescribed as a function of time, for any deformation path. Furthermore, a computation of the Green-Lagrange strain tensor is proposed, which helps reveal various defects and plasticity mechanisms. Through prescribed large strain of shock-like deformations, a three-dimensional characterization of TATB monocrystal yield stress has been obtained, confirming the very anisotropic behavior of this energetic material. Various plasticity mechanisms are triggered during these simulations, including counter intuitive defects onset such as gliding along transveral planes containing perfect dislocations and twinning. Gliding in the a-b plane occurs systematically and does not lead to significant plastic behavior, in accordance with a previous study on dislocation core structures for this plane, based on a coupling between the Peierls-Nabarro-Galerkin method and Molecular Dynamics simulations.

SNAP: Automated Generation of High-Accuracy Interatomic Potentials using Quantum Data

NASA Astrophysics Data System (ADS)

Thompson, Aidan; Wood, Mitchell; Phillpot, Simon

Molecular dynamics simulation is a powerful computational method for bridging between macroscopic continuum models and quantum models treating a few hundred atoms, but it is limited by the accuracy of the interatomic potential. Sound physical and chemical understanding have led to good potentials for certain systems, but it is difficult to extend them to new materials and properties. The solution is obvious but challenging: develop more complex potentials that reproduce large quantum datasets. The growing availability of large data sets has made it possible to use automated machine-learning approaches for interatomic potential development. In the SNAP approach, the interatomic potential depends on a very general set of atomic neighborhood descriptors, based on the bispectrum components of the density projected onto the surface of the unit 3-sphere. Previously, this approach was demonstrated for tantalum, reproducing the screw dislocation Peierls barrier. In this talk, it will be shown that the SNAP method is capable of reproducing a wide range of energy landscapes relevant to diverse material science applications: i) point defects in indium phosphide, ii) stability of tungsten surfaces at high temperatures, and iii) formation of intrinsic defects in uranium. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corp., for the U.S. Dept. of Energys National Nuclear Security Admin. under contract DE-AC04-94AL85000.

Oscillations of kinks on dislocation lines in crystals and low-temperature transport anomalies as a ``passport'' of newly-induced defects

NASA Astrophysics Data System (ADS)

Mezhov-Deglin, L. P.; Mukhin, S. I.

2011-10-01

The possible interpretation of experimental data on low-temperature anomalies in weakly deformed metallic crystals prepared form ultra-pure lead, copper, and silver, as well as in crystals of 4He is discussed within the previously proposed theoretical picture of dislocations with dynamical kinks. In the case of pure metals the theoretical predictions give a general picture of interaction of conduction electrons in a sample with newly-introduced dislocations, containing dynamic kinks in the Peierls potential relief. In the field of random stresses appearing due to plastic deformation of a sample, kinks on the dislocation line form a set of one-dimensional oscillators in potential wells of different shapes. In the low temperature region at low enough density of defects pinning kinks the inelastic scattering of electrons on kinks should lead to deviations from the Wiedemann-Franz law. In particular, the inelastic scattering on kinks should result in a quadratic temperature dependence of the thermal conductivity in a metallic sample along preferential directions of dislocation axes. In the plane normal to the dislocation axis the elastic large-angle scattering of electrons is prevalent. The kink pinning by a point defect or by additional dislocations as well as the sample annealing leading to the disappearance of kinks should induce suppression of transport anomalies. Thus, the energy interval for the spectrum of kink oscillations restricted by characteristic amplitude of the Peierls relief is a "passport of deformation history" for each specific sample. For instance, in copper the temperature/energy region of the order of 1 K corresponds to it. It is also planned to discuss in the other publication applicability of mechanism of phonon scattering on mobile dislocation kinks and pinning of kinks by impurities in order to explain anomalies of phonon thermal conductivity of 4He crystals and deformed crystals of pure lead in a superconducting state.

Two spin-peierls-like compounds exhibiting divergent structural features, lattice compression, and expansion in the low- temperature phase.

PubMed

Tian, Zhengfang; Duan, Haibao; Ren, Xiaoming; Lu, Changsheng; Li, Yizhi; Song, You; Zhu, Huizhen; Meng, Qingjin

2009-06-18

Two quasi-one-dimensional (quasi-1D) compounds, [4'-CH(3)Bz-4-RPy][Ni(mnt)(2)] (mnt(2-) = maleonitriledithiolate), where 4'-CH(3)Bz-4-RPy(+) = 1-(4'-methylbenzyl)pyridinium (denoted as compound 1) and 1-(4'-methylbenzyl)-4-aminopyridinium (denoted as compound 2), show a spin-Peierls-like transition with T(C) approximately 182 K for 1 and T(C) approximately 155 K for 2. The enthalpy changes for the transition are estimated to be DeltaH = 316.6 J.mol(-1) for 1 and 1082.1 J.mol(-1) for 2. From fits to the magnetic susceptibility, the magnetic exchange constants in the gapless state are calculated to be J = 166(2) K with g = 2.020(23) for 1 versus J = 42(0) K with g = 2.056(5) for 2. In the high-temperature (HT) phase, 1 and 2 are isostructural and crystallize in the monoclinic space group P2(1)/c. The nonmagnetic cations and paramagnetic anions form segregated columns with regular anionic and cationic stacks. In the low-temperature (LT) phase, the crystals of the two compounds undergo a transformation to the triclinic space group P-1, and both anionic and cationic stacks dimerize. In the transformation from the HT to LT phases, the two compounds exhibit divergent structural features, with lattice compression for 1 but lattice expansion for 2, due to intermolecular slippage. Combined with our previous studies, it is also noted that the transition temperature, T(C), is qualitatively related to the cell volume in the HT phase for the series of compounds [1-(4'-R-benzylpyridinium][Ni(mnt)(2)] (where R represents the substituent). When there is a single substituent in the para position of benzene, giving a larger cell volume, the transition temperature increases.

Light-Enhanced Spin Fluctuations and d -Wave Superconductivity at a Phase Boundary

NASA Astrophysics Data System (ADS)

Wang, Yao; Chen, Cheng-Chien; Moritz, B.; Devereaux, T. P.

2018-06-01

Time-domain techniques have shown the potential of photomanipulating existing orders and inducing new states of matter in strongly correlated materials. Using time-resolved exact diagonalization, we perform numerical studies of pump dynamics in a Mott-Peierls system with competing charge and spin density waves. A light-enhanced d -wave superconductivity is observed when the system resides near a quantum phase boundary. By examining the evolution of spin, charge, and superconducting susceptibilities, we show that a subdominant state in equilibrium can be stabilized by photomanipulating the charge order to allow superconductivity to appear and dominate. This work provides an interpretation of light-induced superconductivity from the perspective of order competition and offers a promising approach for designing novel emergent states out of equilibrium.

Constrained Hartree-Fock Theory and Study of Deformed Structures of Closed Shell Nuclei

NASA Astrophysics Data System (ADS)

Praharaj, Choudhury

2016-03-01

We have studied some N or Z = 50 nuclei in a microscopic model with effective interaction in a reasonably large shell model space. Excitation of particles across 50 shell closure leads to well-deformed excited prolate configurations. The potential energy surfaces of nuclei are studied using Hartree-Fock theory with quadrupole constraint to explore the various deformed configurations of N = 50 nuclei 82Ge , 84Se and 86Kr . Energy spectra are calculated from various intrinsic states using Peierls-Yoccoz angular momentum projection technique. Results of spectra and electromagnetic moments and transitions will be presented for N = 50 nuclei and for Z = 50 114Sn nucleus. Supported by Grant No SB/S2/HEP-06/2013 of DST.

Aging mechanisms in amorphous phase-change materials.

PubMed

Raty, Jean Yves; Zhang, Wei; Luckas, Jennifer; Chen, Chao; Mazzarello, Riccardo; Bichara, Christophe; Wuttig, Matthias

2015-06-24

Aging is a ubiquitous phenomenon in glasses. In the case of phase-change materials, it leads to a drift in the electrical resistance, which hinders the development of ultrahigh density storage devices. Here we elucidate the aging process in amorphous GeTe, a prototypical phase-change material, by advanced numerical simulations, photothermal deflection spectroscopy and impedance spectroscopy experiments. We show that aging is accompanied by a progressive change of the local chemical order towards the crystalline one. Yet, the glass evolves towards a covalent amorphous network with increasing Peierls distortion, whose structural and electronic properties drift away from those of the resonantly bonded crystal. This behaviour sets phase-change materials apart from conventional glass-forming systems, which display the same local structure and bonding in both phases.

Large Diamagnetic Susceptibility from Petit Fermi Surfaces in LaV2Al20

NASA Astrophysics Data System (ADS)

Hirose, Takahiro; Okamoto, Yoshihiko; Yamaura, Jun-ichi; Hiroi, Zenji

2015-11-01

The large diamagnetic susceptibility of LaV2Al20 is studied by magnetization and de Haas-van Alphen (dHvA) oscillation measurements on single crystals as well as by Ti-for-V substitution (hole doping) experiments. Its origin is ascribed to a tiny holelike Fermi surface (FS) with a low Fermi temperature of 140 K and a small dHvA frequency of 19 T. The FS has a characteristic anisotropy that is approximated by six spheroidal hole pockets elongated along the cubic <001> directions with a minimum effective mass of 0.067 times the free electron mass. This characteristic FS can generate an unusually large Landau-Peierls diamagnetic susceptibility as observed experimentally in LaV2Al20.

Nuclear magnetic resonance in high magnetic field: Application to condensed matter physics

NASA Astrophysics Data System (ADS)

Berthier, Claude; Horvatić, Mladen; Julien, Marc-Henri; Mayaffre, Hadrien; Krämer, Steffen

2017-05-01

In this review, we describe the potentialities offered by the nuclear magnetic resonance (NMR) technique to explore at a microscopic level new quantum states of condensed matter induced by high magnetic fields. We focus on experiments realised in resistive (up to 34 T) or hybrid (up to 45 T) magnets, which open a large access to these quantum phase transitions. After an introduction on NMR observables, we consider several topics: quantum spin systems (spin-Peierls transition, spin ladders, spin nematic phases, magnetisation plateaus, and Bose-Einstein condensation of triplet excitations), the field-induced charge density wave (CDW) in high-Tc superconductors, and exotic superconductivity including the Fulde-Ferrel-Larkin-Ovchinnikov superconducting state and the field-induced superconductivity due to the Jaccarino-Peter mechanism.

Probing the Fluctuations of Optical Properties in Time-Resolved Spectroscopy

NASA Astrophysics Data System (ADS)

Randi, Francesco; Esposito, Martina; Giusti, Francesca; Misochko, Oleg; Parmigiani, Fulvio; Fausti, Daniele; Eckstein, Martin

2017-11-01

We show that, in optical pump-probe experiments on bulk samples, the statistical distribution of the intensity of ultrashort light pulses after interaction with a nonequilibrium complex material can be used to measure the time-dependent noise of the current in the system. We illustrate the general arguments for a photoexcited Peierls material. The transient noise spectroscopy allows us to measure to what extent electronic degrees of freedom dynamically obey the fluctuation-dissipation theorem, and how well they thermalize during the coherent lattice vibrations. The proposed statistical measurement developed here provides a new general framework to retrieve dynamical information on the excited distributions in nonequilibrium experiments, which could be extended to other degrees of freedom of magnetic or vibrational origin.

Quasiparticle and excitonic gaps of one-dimensional carbon chains.

PubMed

Mostaani, E; Monserrat, B; Drummond, N D; Lambert, C J

2016-06-01

We report diffusion quantum Monte Carlo (DMC) calculations of the quasiparticle and excitonic gaps of hydrogen-terminated oligoynes and extended polyyne. The electronic gaps are found to be very sensitive to the atomic structure in these systems. We have therefore optimised the geometry of polyyne by directly minimising the DMC energy with respect to the lattice constant and the Peierls-induced carbon-carbon bond-length alternation. We find the bond-length alternation of polyyne to be 0.136(2) Å and the excitonic and quasiparticle gaps to be 3.30(7) and 3.4(1) eV, respectively. The DMC zone-centre longitudinal optical phonon frequency of polyyne is 2084(5) cm(-1), which is consistent with Raman spectroscopic measurements for large oligoynes.

Nature of the ``yield tooth'' under torsion in plastic-deformed whiskers

NASA Astrophysics Data System (ADS)

Bataronov, I. L.; Belikov, A. M.; Drozhzhin, A. I.; Roshchupkin, A. M.

1987-07-01

The plastic torsion of whiskers with high Peierls barriers has been studied. As the samples for the studies we chose p-type germanium whiskers with <111> growth axis. The diameter of the whisker was (5 60)·10-6 m and the gauge length was (1 4)·10-3 m. The whiskers were dislocation-free in the initial state. Within the framework of the continuum model developed by us for the plastic deformation of whiskers under torsion, we analyze the anomalies of the torsional stress-strain diagram under different testing conditions and with preliminary deformation. The “flow tooth” during the torsion of a whisker is attributable to the nonuniform distribution of dislocations over the cross section of the whisker and high barriers to the dislocation motion.

Angular studies of the magnetoresistance in the density wave state of the quasi-two-dimensional purple bronze KMo6O17

NASA Astrophysics Data System (ADS)

Guyot, H.; Dumas, J.; Kartsovnik, M. V.; Marcus, J.; Schlenker, C.; Sheikin, I.; Vignolles, D.

2007-07-01

The purple molybdenum bronze KMo6O17 is a quasi-two-dimensional compound which shows a Peierls transition towards a commensurate metallic charge density wave (CDW) state. High magnetic field measurements have revealed several transitions at low temperature and have provided an unusual phase diagram “temperature-magnetic field”. Angular studies of the interlayer magnetoresistance are now reported. The results suggest that the orbital coupling of the magnetic field to the CDW is the most likely mechanism for the field induced transitions. The angular dependence of the magnetoresistance is discussed on the basis of a warped quasi-cylindrical Fermi surface and provides information on the geometry of the Fermi surface in the low temperature density wave state.

A Dislocation Model of Seismic Wave Attenuation and Micro-creep in the Earth: Harold Jeffreys and the Rheology of the Solid Earth

NASA Astrophysics Data System (ADS)

Karato, S.

A microphysical model of seismic wave attenuation is developed to provide a physical basis to interpret temperature and frequency dependence of seismic wave attenuation. The model is based on the dynamics of dislocation motion in minerals with a high Peierls stress. It is proposed that most of seismic wave attenuation occurs through the migration of geometrical kinks (micro-glide) and/or nucleation/migration of an isolated pair of kinks (Bordoni peak), whereas the long-term plastic deformation involves the continuing nucleation and migration of kinks (macro-glide). Kink migration is much easier than kink nucleation, and this provides a natural explanation for the vast difference in dislocation mobility between seismic and geological time scales. The frequency and temperature dependences of attenuation depend on the geometry and dynamics of dislocation motion both of which affect the distribution of relaxation times. The distribution of relaxation times is largely controlled by the distribution in distance between pinning points of dislocations, L, and the observed frequency dependence of Q, Q, Q ωα is shown to require a distribution function of P(L) L-m with m=4-2α The activation energy of Q-1 in minerals with a high Peierls stress corresponds to that for kink nucleation and is similar to that of long-term creep. The observed large lateral variation in Q-1 strongly suggests that the Q-1 in the mantle is frequency dependent. Micro-deformation with high dislocation mobility will (temporarily) cease when all the geometrical kinks are exhausted. For a typical dislocation density of 108 m-2, transient creep with small viscosity related to seismic wave attenuation will persist up to the strain of 10-6, thus even a small strain ( 10-6-10-4) process such as post-glacial rebound is only marginally affected by this type of anelastic relaxation. At longer time scales continuing nucleation of kinks becomes important and enables indefinitely large strain, steady-state creep, causing viscous behavior.

Quasi-additive estimates on the Hamiltonian for the one-dimensional long range Ising model

NASA Astrophysics Data System (ADS)

Littin, Jorge; Picco, Pierre

2017-07-01

In this work, we study the problem of getting quasi-additive bounds for the Hamiltonian of the long range Ising model, when the two-body interaction term decays proportionally to 1/d2 -α , α ∈(0,1 ) . We revisit the paper by Cassandro et al. [J. Math. Phys. 46, 053305 (2005)] where they extend to the case α ∈[0 ,ln3/ln2 -1 ) the result of the existence of a phase transition by using a Peierls argument given by Fröhlich and Spencer [Commun. Math. Phys. 84, 87-101 (1982)] for α =0 . The main arguments of Cassandro et al. [J. Math. Phys. 46, 053305 (2005)] are based in a quasi-additive decomposition of the Hamiltonian in terms of hierarchical structures called triangles and contours, which are related to the original definition of contours introduced by Fröhlich and Spencer [Commun. Math. Phys. 84, 87-101 (1982)]. In this work, we study the existence of a quasi-additive decomposition of the Hamiltonian in terms of the contours defined in the work of Cassandro et al. [J. Math. Phys. 46, 053305 (2005)]. The most relevant result obtained is Theorem 4.3 where we show that there is a quasi-additive decomposition for the Hamiltonian in terms of contours when α ∈[0,1 ) but not in terms of triangles. The fact that it cannot be a quasi-additive bound in terms of triangles lead to a very interesting maximization problem whose maximizer is related to a discrete Cantor set. As a consequence of the quasi-additive bounds, we prove that we can generalise the [Cassandro et al., J. Math. Phys. 46, 053305 (2005)] result, that is, a Peierls argument, to the whole interval α ∈[0,1 ) . We also state here the result of Cassandro et al. [Commun. Math. Phys. 327, 951-991 (2014)] about cluster expansions which implies that Theorem 2.4 that concerns interfaces and Theorem 2.5 that concerns n point truncated correlation functions in Cassandro et al. [Commun. Math. Phys. 327, 951-991 (2014)] are valid for all α ∈[0,1 ) instead of only α ∈[0 ,ln3/ln2 -1 ) .

A Generalist Looks Back

NASA Astrophysics Data System (ADS)

Salpeter, Edwin E.

I fled with my parents from Hitler's Austria to Australia and studied physics at Sydney University. I obtained my Ph.D. in quantum electrodynamics with Rudolf Peierls at Birmingham University and came to Cornell to work with Hans Bethe. I have stayed at Cornell ever since, and I have essentially had only a single job in my whole life, but have switched fields quite often. I worked in nuclear astrophysics and in late-stellar evolution, estimated the Initial Mass Function for star formation and the metal enrichment of the interstellar medium. I suggested black hole accretion as the energy source for quasars, worked on molecule formation on dust grain surfaces, and was involved in 21-cm studies of gas clouds and disk galaxies. I collaborated with my wife on the neurobiology of the neuromuscular junction and with one of my daughters on the epidemiology of tuberculosis.

Pressure-induced cation-cation bonding in V 2 O 3

DOE PAGES

Bai, Ligang; Li, Quan; Corr, Serena A.; ...

2015-10-09

A pressure-induced phase transition, associated with the formation of cation-cation bonding, occurs in V 2O 3 by combining synchroton x-ray diffraction in a diamond anvil cell and ab initio evolutionary calculations. The high-pressure phase has a monoclinic structure with a C2/c space group, and it is both energetically and dynamically stable at pressures above 47 GPa to at least 105 GPa. this phase transition can be viewed as a two-dimensional Peierls-like distortion, where the cation-cation dimer chains are connected along the c axis of the monoclinic cell. In conclusion, this finding provides insights into the interplay of electron correlation andmore » lattice distortion in V 2O 3, and it may also help to understand novel properties of other early transition-metal oxides.« less

Effect of solute atoms on dislocation motion in Mg: An electronic structure perspective

PubMed Central

Tsuru, T.; Chrzan, D. C.

2015-01-01

Solution strengthening is a well-known approach to tailoring the mechanical properties of structural alloys. Ultimately, the properties of the dislocation/solute interaction are rooted in the electronic structure of the alloy. Accordingly, we compute the electronic structure associated with, and the energy barriers to dislocation cross-slip. The energy barriers so obtained can be used in the development of multiscale models for dislocation mediated plasticity. The computed electronic structure can be used to identify substitutional solutes likely to interact strongly with the dislocation. Using the example of a-type screw dislocations in Mg, we compute accurately the Peierls barrier to prismatic plane slip and argue that Y, Ca, Ti, and Zr should interact strongly with the studied dislocation, and thereby decrease the dislocation slip anisotropy in the alloy. PMID:25740411

Topological order and memory time in marginally-self-correcting quantum memory

NASA Astrophysics Data System (ADS)

Siva, Karthik; Yoshida, Beni

2017-03-01

We examine two proposals for marginally-self-correcting quantum memory: the cubic code by Haah and the welded code by Michnicki. In particular, we prove explicitly that they are absent of topological order above zero temperature, as their Gibbs ensembles can be prepared via a short-depth quantum circuit from classical ensembles. Our proof technique naturally gives rise to the notion of free energy associated with excitations. Further, we develop a framework for an ergodic decomposition of Davies generators in CSS codes which enables formal reduction to simpler classical memory problems. We then show that memory time in the welded code is doubly exponential in inverse temperature via the Peierls argument. These results introduce further connections between thermal topological order and self-correction from the viewpoint of free energy and quantum circuit depth.

Insulating phases of vanadium dioxide are Mott-Hubbard insulators

DOE PAGES

Huffman, T. J.; Hendriks, C.; Walter, E. J.; ...

2017-02-15

Here, we present comprehensive broadband optical spectroscopy data on two insulating phases of vanadium dioxide (VO 2): monoclinic M 2 and triclinic. The main result of our work is that the energy gap and the electronic structure are essentially unaltered by the first-order structural phase transition between the M 2 and triclinic phases. Moreover, the optical interband features in the M 2 and triclinic phases are remarkably similar to those observed in the well-studied monoclinic M 1 insulating phase of VO 2. As the energy gap is insensitive to the different lattice structures of the three insulating phases, we rulemore » out vanadium-vanadium pairing (the Peierls component) as the dominant contributor to the opening of the gap. Rather, the energy gap arises primarily from intra-atomic Coulomb correlations.« less

Discrete breathers dynamic in a model for DNA chain with a finite stacking enthalpy

NASA Astrophysics Data System (ADS)

Gninzanlong, Carlos Lawrence; Ndjomatchoua, Frank Thomas; Tchawoua, Clément

2018-04-01

The nonlinear dynamics of a homogeneous DNA chain based on site-dependent finite stacking and pairing enthalpies is studied. A new variant of extended discrete nonlinear Schrödinger equation describing the dynamics of modulated wave is derived. The regions of discrete modulational instability of plane carrier waves are studied, and it appears that these zones depend strongly on the phonon frequency of Fourier's mode. The staggered/unstaggered discrete breather (SDB/USDB) is obtained straightforwardly without the staggering transformation, and it is demonstrated that SDBs are less unstable than USDB. The instability of discrete multi-humped SDB/USDB solution does not depend on the number of peaks of the discrete breather (DB). By using the concept of Peierls-Nabarro energy barrier, it appears that the low-frequency DBs are more mobile.

Strategies for discovery and optimization of thermoelectric materials: Role of real objects and local fields

NASA Astrophysics Data System (ADS)

Zhu, Hao; Xiao, Chong

2018-06-01

Thermoelectric materials provide a renewable and eco-friendly solution to mitigate energy shortages and to reduce environmental pollution via direct heat-to-electricity conversion. Discovery of the novel thermoelectric materials and optimization of the state-of-the-art material systems lie at the core of the thermoelectric society, the basic concept behind these being comprehension and manipulation of the physical principles and transport properties regarding thermoelectric materials. In this mini-review, certain examples for designing high-performance bulk thermoelectric materials are presented from the perspectives of both real objects and local fields. The highlights of this topic involve the Rashba effect, Peierls distortion, local magnetic field, and local stress field, which cover several aspects in the field of thermoelectric research. We conclude with an overview of future developments in thermoelectricity.

Numerical simulations - Some results for the 2- and 3-D Hubbard models and a 2-D electron phonon model

NASA Technical Reports Server (NTRS)

Scalapino, D. J.; Sugar, R. L.; White, S. R.; Bickers, N. E.; Scalettar, R. T.

1989-01-01

Numerical simulations on the half-filled three-dimensional Hubbard model clearly show the onset of Neel order. Simulations of the two-dimensional electron-phonon Holstein model show the competition between the formation of a Peierls-CDW state and a superconducting state. However, the behavior of the partly filled two-dimensional Hubbard model is more difficult to determine. At half-filling, the antiferromagnetic correlations grow as T is reduced. Doping away from half-filling suppresses these correlations, and it is found that there is a weak attractive pairing interaction in the d-wave channel. However, the strength of the pair field susceptibility is weak at the temperatures and lattice sizes that have been simulated, and the nature of the low-temperature state of the nearly half-filled Hubbard model remains open.

Magneto-electronic properties of graphene nanoribbons in the spatially modulated electric field

NASA Astrophysics Data System (ADS)

Chen, S. C.; Wang, T. S.; Lee, C. H.; Lin, M. F.

2008-09-01

The Peierls tight-binding model with the nearest-neighbor interactions is used to calculate the magneto-electronic structure of graphene nanoribbons under a spatially modulated electric field along the y-axis. A uniform perpendicular magnetic field could make energy dispersions change into the quasi-Landau levels. Such levels are composed of the dispersionless and parabolic energy bands. A spatially modulated electric field would further induce a lot of oscillating parabolic bands with several band-edge states. It drastically modifies energy dispersions, alters subband spacings, destroys symmetry of energy spectrum about k=0, and changes features of band-edge states (number and energy). The above-mentioned magneto-electronic structures are directly reflected in density of states (DOS). The modulation effect changes shape, number, positions, and intensities of peaks in DOS. The predicted result could be tested by the optical measurements.

Investigation of the asymmetric misfit dislocation morphology in epitaxial layers with the zinc-blende structure

NASA Technical Reports Server (NTRS)

Fox, Bradley A.; Jesser, William A.

1990-01-01

The source of the asymmetry in the dislocation morphology exhibited in the epitaxial growth of compound semiconductors on (100) was investigated. A thickness wedge of p- and n-type GaAs(0.95)P(0.05) was grown on GaAs by metalorganic chemical vapor deposition, and the effect of misorientation on the resolved shear stress for each slip system was calculated and eliminated as the source of the asymmetry. Another potential source of asymmetry, the thickness gradient, was also eliminated. Results show that the substrate misorientation and the thickness gradient do not significantly contribute to the asymmetry and that the dominant contributor to the asymmetry of misfit dislocations in the (001) epitaxial interface can be attributed to the differences in the Peierls barriers between the two types of dilocations in GaAsP/GaAs.

Ground state of a Heisenberg chain with next-nearest-neighbor bond alternation

NASA Astrophysics Data System (ADS)

Capriotti, Luca; Becca, Federico; Sorella, Sandro; Parola, Alberto

2003-05-01

We investigate the ground-state properties of the spin-half J1-J2 Heisenberg chain with a next-nearest-neighbor spin-Peierls dimerization using conformal field theory and Lanczos exact diagonalizations. In agreement with the results of a recent bosonization analysis by Sarkar and Sen [Phys. Rev. B 65, 172408 (2002)], we find that for small frustration (J2/J1) the system is in a Luttinger spin-fluid phase, with gapless excitations, and a finite spin-wave velocity. In the regime of strong frustration the ground state is spontaneously dimerized and the bond alternation reduces the triplet gap, leading to a slight enhancement of the critical point separating the Luttinger phase from the gapped one. An accurate determination of the phase boundary is obtained numerically from the study of the excitation spectrum.

Preparation of atomically flat TiO2(001) surfaces

NASA Astrophysics Data System (ADS)

Wang, Yang; Weitering, Hanno H.; Snijders, Paul C.

2015-03-01

Transition metal oxides with the rutile structure (MO2, M = e.g. Ti, V, or Nb) have highly directional partially occupied t2g orbitals. Some of these orbitals form quasi-1D electronic bands along the rutile c-axis, and Peierls-like ordering phenomena have been observed in VO2 and NbO2. Tailoring the electronic properties of these materials via quantum confinement requires epitaxial growth on suitable substrates such as low index TiO2 surfaces. Because of the high surface energy of rutile TiO2(001), the standard approach of sputtering and annealing usually introduces faceting. Here we demonstrate a facile method to create atomically flat, non-faceted TiO2(001) surfaces. Using scanning tunneling microscopy we observe terraces with a width of approximately 150 nm. Step heights of approximately 0.3 nm are observed, consistent with the c lattice parameter of rutile TiO2. Low energy electron diffraction patterns reveal sharp diffraction spots with an in-plane lattice constant of 0.358 nm which is consistent with a (1x1) ordering of the (001) plane. These TiO2(001) single crystal surfaces can serve as an ideal substrate for further growth of rutile heterostructures. Research sponsored by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division.

Band structure dynamics in indium wires

NASA Astrophysics Data System (ADS)

Chávez-Cervantes, M.; Krause, R.; Aeschlimann, S.; Gierz, I.

2018-05-01

One-dimensional indium wires grown on Si(111) substrates, which are metallic at high temperatures, become insulating below ˜100 K due to the formation of a charge density wave (CDW). The physics of this transition is not conventional and involves a multiband Peierls instability with strong interband coupling. This CDW ground state is readily destroyed with femtosecond laser pulses resulting in a light-induced insulator-to-metal phase transition. The current understanding of this transition remains incomplete, requiring measurements of the transient electronic structure to complement previous investigations of the lattice dynamics. Time- and angle-resolved photoemission spectroscopy with extreme ultraviolet radiation is applied to this end. We find that the transition from the insulating to the metallic band structure occurs within ˜660 fs, which is a fraction of the amplitude mode period. The long lifetime of the transient state (>100 ps) is attributed to trapping in a metastable state in accordance with previous work.

Jahn-Teller versus quantum effects in the spin-orbital material LuVO 3

DOE PAGES

Skoulatos, M.; Toth, S.; Roessli, B.; ...

2015-04-13

In this article, we report on combined neutron and resonant x-ray scattering results, identifying the nature of the spin-orbital ground state and magnetic excitations in LuVO 3 as driven by the orbital parameter. In particular, we distinguish between models based on orbital-Peierls dimerization, taken as a signature of quantum effects in orbitals, and Jahn-Teller distortions, in favor of the latter. In order to solve this long-standing puzzle, polarized neutron beams were employed as a prerequisite in order to solve details of the magnetic structure, which allowed quantitative intensity analysis of extended magnetic-excitation data sets. The results of this detailed studymore » enabled us to draw definite conclusions about the classical versus quantum behavior of orbitals in this system and to discard the previous claims about quantum effects dominating the orbital physics of LuVO 3 and similar systems.« less

Ferroelasticity and domain physics in two-dimensional transition metal dichalcogenide monolayers.

PubMed

Li, Wenbin; Li, Ju

2016-02-24

Monolayers of transition metal dichalcogenides can exist in several structural polymorphs, including 2H, 1T and 1T'. The low-symmetry 1T' phase has three orientation variants, resulting from the three equivalent directions of Peierls distortion in the parental 1T phase. Using first-principles calculations, we predict that mechanical strain can switch the relative thermodynamic stability between the orientation variants of the 1T' phase. We find that such strain-induced variant switching only requires a few percent elastic strain, which is eminently achievable experimentally with transition metal dichalcogenide monolayers. Calculations indicate that the transformation barrier associated with such variant switching is small (<0.2 eV per chemical formula unit), suggesting that strain-induced variant switching can happen under laboratory conditions. Monolayers of transition metal dichalcogenides with 1T' structure therefore have the potential to be ferroelastic and shape memory materials with interesting domain physics.

Structural, vibrational, and quasiparticle properties of the Peierls semiconductor BaBiO3 : A hybrid functional and self-consistent GW+vertex-corrections study

NASA Astrophysics Data System (ADS)

Franchini, C.; Sanna, A.; Marsman, M.; Kresse, G.

2010-02-01

BaBiO3 is characterized by a charge disproportionation with half of the Bi atoms possessing a valence 3+ and half a valence 5+ . Because of self-interaction errors, local- and semilocal-density functionals fail to describe the charge disproportionation quantitatively, yielding a too small structural distortion and no band gap. Using hybrid functionals, we obtain a satisfactory description of the structural, electronic, optical, and vibrational properties of BaBiO3 . The results obtained using GW (Green’s function G and screened Coulomb potential W) based schemes on top of hybrid functionals, including fully self-consistent GW calculations with vertex corrections in the dielectric screening, qualitatively confirm the Heyd-Scuseria-Ernzerhof picture but a systematic overestimation of the band gap by about 0.4 eV is observed.

Single-cone finite-difference schemes for the (2+1)-dimensional Dirac equation in general electromagnetic textures

NASA Astrophysics Data System (ADS)

Pötz, Walter

2017-11-01

A single-cone finite-difference lattice scheme is developed for the (2+1)-dimensional Dirac equation in presence of general electromagnetic textures. The latter is represented on a (2+1)-dimensional staggered grid using a second-order-accurate finite difference scheme. A Peierls-Schwinger substitution to the wave function is used to introduce the electromagnetic (vector) potential into the Dirac equation. Thereby, the single-cone energy dispersion and gauge invariance are carried over from the continuum to the lattice formulation. Conservation laws and stability properties of the formal scheme are identified by comparison with the scheme for zero vector potential. The placement of magnetization terms is inferred from consistency with the one for the vector potential. Based on this formal scheme, several numerical schemes are proposed and tested. Elementary examples for single-fermion transport in the presence of in-plane magnetization are given, using material parameters typical for topological insulator surfaces.

Doping dependence of ordered phases and emergent quasiparticles in the doped Hubbard-Holstein model

DOE PAGES

Mendl, C. B.; Nowadnick, E. A.; Huang, E. W.; ...

2017-11-15

Here, we present determinant quantum Monte Carlo simulations of the hole-doped single-band Hubbard-Holstein model on a square lattice, to investigate how quasiparticles emerge when doping a Mott insulator (MI) or a Peierls insulator (PI). The MI regime at large Hubbard interaction U and small relative e-ph coupling strength λ is quickly suppressed upon doping, by drawing spectral weight from the upper Hubbard band and shifting the lower Hubbard band towards the Fermi level, leading to a metallic state with emergent quasiparticles at the Fermi level. On the other hand, the PI regime at large λ and small U persists outmore » to relatively high doping levels. We study the evolution of the d-wave superconducting susceptibility with doping, and find that it increases with lowering temperature in a regime of intermediate values of U and λ.« less

Charge density wave properties of the quasi two-dimensional purple molybdenum bronze KMo 6O 17

NASA Astrophysics Data System (ADS)

Balaska, H.; Dumas, J.; Guyot, H.; Mallet, P.; Marcus, J.; Schlenker, C.; Veuillen, J. Y.; Vignolles, D.

2005-06-01

The purple molybdenum bronze KMo 6O 17 is a quasi-two-dimensional compound which shows a Peierls transition towards a commensurate metallic CDW state. Electron spectroscopy (ARUPS), Scanning Tunnelling Microscopy (STM) and spectroscopy (STS) as well as high magnetic field studies are reported. ARUPS studies corroborate the model of the hidden nesting and provide a value of the CDW vector in good agreement with other measurements. STM studies visualize the triple- q CDW in real space. This is consistent with other measurements of the CDW vector. STS studies provide a value of several 10 meV for the average CDW gap. High magnetic field measurements performed in pulsed fields up to 55 T establish that first order transitions to smaller gap states take place at low temperature. These transitions are ascribed to Pauli type coupling. A phase diagram summarizing all observed anomalies and transitions is presented.

Structural study of gold clusters.

PubMed

Xiao, Li; Tollberg, Bethany; Hu, Xiankui; Wang, Lichang

2006-03-21

Density functional theory (DFT) calculations were carried out to study gold clusters of up to 55 atoms. Between the linear and zigzag monoatomic Au nanowires, the zigzag nanowires were found to be more stable. Furthermore, the linear Au nanowires of up to 2 nm are formed by slightly stretched Au dimers. These suggest that a substantial Peierls distortion exists in those structures. Planar geometries of Au clusters were found to be the global minima till the cluster size of 13. A quantitative correlation is provided between various properties of Au clusters and the structure and size. The relative stability of selected clusters was also estimated by the Sutton-Chen potential, and the result disagrees with that obtained from the DFT calculations. This suggests that a modification of the Sutton-Chen potential has to be made, such as obtaining new parameters, in order to use it to search the global minima for bigger Au clusters.

Direct observation of the M2 phase with its Mott transition in a VO2 film

NASA Astrophysics Data System (ADS)

Kim, Hoon; Slusar, Tetiana V.; Wulferding, Dirk; Yang, Ilkyu; Cho, Jin-Cheol; Lee, Minkyung; Choi, Hee Cheul; Jeong, Yoon Hee; Kim, Hyun-Tak; Kim, Jeehoon

2016-12-01

In VO2, the explicit origin of the insulator-to-metal transition is still disputable between Peierls and Mott insulators. Along with the controversy, its second monoclinic (M2) phase has received considerable attention due to the presence of electron correlation in undimerized vanadium ions. However, the origin of the M2 phase is still obscure. Here, we study a granular VO2 film using conductive atomic force microscopy and Raman scattering. Upon the structural transition from monoclinic to rutile, we observe directly an intermediate state showing the coexistence of monoclinic M1 and M2 phases. The conductivity near the grain boundary in this regime is six times larger than that of the grain core, producing a donut-like landscape. Our results reveal an intra-grain percolation process, indicating that VO2 with the M2 phase is a Mott insulator.

Ferroelasticity and domain physics in two-dimensional transition metal dichalcogenide monolayers

DOE PAGES

Li, Wenbin; Li, Ju

2016-02-24

Monolayers of transition metal dichalcogenides can exist in several structural polymorphs, including 2H, 1T and 1T'. The low-symmetry 1T' phase has three orientation variants, resulting from the three equivalent directions of Peierls distortion in the parental 1T phase. Using first-principles calculations, we predict that mechanical strain can switch the relative thermodynamic stability between the orientation variants of the 1T' phase. We find that such strain-induced variant switching only requires a few percent elastic strain, which is eminently achievable experimentally with transition metal dichalcogenide monolayers. Calculations indicate that the transformation barrier associated with such variant switching is small (<0.2 eV permore » chemical formula unit), suggesting that strain-induced variant switching can happen under laboratory conditions. Furthermore, monolayers of transition metal dichalcogenides with 1T' structure therefore have the potential to be ferroelastic and shape memory materials with interesting domain physics.« less

Aspects of Quantum Theory

NASA Astrophysics Data System (ADS)

Salam, Abdus; Wigner, E. P.

2010-03-01

Preface; List of contributors; Bibliography of P. A. M. Dirac; 1. Dirac in Cambridge R. J. Eden and J. C. Polkinghorne; 2. Travels with Dirac in the Rockies J. H. Van Vleck; 3. 'The golden age of theoretical physics': P. A. M. Dirac's scientific work from 1924 to 1933 Jagdish Mehra; 4. Foundation of quantum field theory Res Jost; 5. The early history of the theory of electron: 1897-1947 A. Pais; 6. The Dirac equation A. S. Wightman; 7. Fermi-Dirac statistics Rudolph Peierls; 8. Indefinite metric in state space W. Heisenberg; 9. On bras and kets J. M. Jauch; 10. The Poisson bracket C. Lanczos; 11. La 'fonction' et les noyaux L. Schwartz; 12. On the Dirac magnetic poles Edoardo Amadli and Nicola Cabibbo; 13. The fundamental constants and their time variation Freeman J. Dyson; 14. On the time-energy uncertainty relation Eugene P. Wigner; 15. The path-integral quantisation of gravity Abdus Salam and J. Strathdee; Index; Plates.

Bright breathers in nonlinear left-handed metamaterial lattices

NASA Astrophysics Data System (ADS)

Koukouloyannis, V.; Kevrekidis, P. G.; Veldes, G. P.; Frantzeskakis, D. J.; DiMarzio, D.; Lan, X.; Radisic, V.

2018-02-01

In the present work, we examine a prototypical model for the formation of bright breathers in nonlinear left-handed metamaterial lattices. Utilizing the paradigm of nonlinear transmission lines, we build a relevant lattice and develop a quasi-continuum multiscale approximation that enables us to appreciate both the underlying linear dispersion relation and the potential for bifurcation of nonlinear states. We focus here, more specifically, on bright discrete breathers which bifurcate from the lower edge of the linear dispersion relation at wavenumber k=π . Guided by the multiscale analysis, we calculate numerically both the stable inter-site centered and the unstable site-centered members of the relevant family. We quantify the associated stability via Floquet analysis and the Peierls-Nabarro barrier of the energy difference between these branches. Finally, we explore the dynamical implications of these findings towards the potential mobility or lack thereof (pinning) of such breather solutions.

Doping dependence of ordered phases and emergent quasiparticles in the doped Hubbard-Holstein model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mendl, C. B.; Nowadnick, E. A.; Huang, E. W.

Here, we present determinant quantum Monte Carlo simulations of the hole-doped single-band Hubbard-Holstein model on a square lattice, to investigate how quasiparticles emerge when doping a Mott insulator (MI) or a Peierls insulator (PI). The MI regime at large Hubbard interaction U and small relative e-ph coupling strength λ is quickly suppressed upon doping, by drawing spectral weight from the upper Hubbard band and shifting the lower Hubbard band towards the Fermi level, leading to a metallic state with emergent quasiparticles at the Fermi level. On the other hand, the PI regime at large λ and small U persists outmore » to relatively high doping levels. We study the evolution of the d-wave superconducting susceptibility with doping, and find that it increases with lowering temperature in a regime of intermediate values of U and λ.« less

Staggered Orbital Currents in the Half-Filled Two-Leg Ladder

NASA Astrophysics Data System (ADS)

Fjaerestad, J. O.; Marston, Brad; Sudbo, A.

2002-03-01

We present strong analytical and numerical evidence for the existence of a staggered flux (SF) phase in the half-filled two-leg ladder, with true long-range order in the counter-circulating currents. Using abelian bosonization with a careful treatment of the Klein factors, we show that a certain phase of the half-filled ladder, previously identified as having spin-Peierls order, instead exhibits staggered orbital currents with no dimerization.(J. O. Fjærestad and J. B. Marston, cond- mat/0107094.) This result, combined with a weak-coupling renormalization-group analysis, implies that the SF phase exists in a region of the phase diagram of the half-filled t-U-V-J ladder. Using the density-matrix renormalization-group (DMRG) approach generalized to complex-valued wavefunctions, we demonstrate that the SF phase exhibits robust currents at intermediate values of the interaction strengths.

One-dimensional quantum matter: gold-induced nanowires on semiconductor surfaces

NASA Astrophysics Data System (ADS)

Dudy, L.; Aulbach, J.; Wagner, T.; Schäfer, J.; Claessen, R.

2017-11-01

Interacting electrons confined to only one spatial dimension display a wide range of unusual many-body quantum phenomena, ranging from Peierls instabilities to the breakdown of the canonical Fermi liquid paradigm to even unusual spin phenomena. The underlying physics is not only of tremendous fundamental interest, but may also have bearing on device functionality in future micro- and nanoelectronics with lateral extensions reaching the atomic limit. Metallic adatoms deposited on semiconductor surfaces may form self-assembled atomic nanowires, thus representing highly interesting and well-controlled solid-state realizations of such 1D quantum systems. Here we review experimental and theoretical investigations on a few selected prototypical nanowire surface systems, specifically Ge(0 0 1)-Au and Si(hhk)-Au, and the search for 1D quantum states in them. We summarize the current state of research and identify open questions and issues.

Dissipative discrete breathers: periodic, quasiperiodic, chaotic, and mobile.

PubMed

Martínez, P J; Meister, M; Floría, L M; Falo, F

2003-06-01

The properties of discrete breathers in dissipative one-dimensional lattices of nonlinear oscillators subject to periodic driving forces are reviewed. We focus on oscillobreathers in the Frenkel-Kontorova chain and rotobreathers in a ladder of Josephson junctions. Both types of exponentially localized solutions are easily obtained numerically using adiabatic continuation from the anticontinuous limit. Linear stability (Floquet) analysis allows the characterization of different types of bifurcations experienced by periodic discrete breathers. Some of these bifurcations produce nonperiodic localized solutions, namely, quasiperiodic and chaotic discrete breathers, which are generally impossible as exact solutions in Hamiltonian systems. Within a certain range of parameters, propagating breathers occur as attractors of the dissipative dynamics. General features of these excitations are discussed and the Peierls-Nabarro barrier is addressed. Numerical scattering experiments with mobile breathers reveal the existence of two-breather bound states and allow a first glimpse at the intricate phenomenology of these special multibreather configurations. (c) 2003 American Institute of Physics.

Atomic-scale investigation of point defects and hydrogen-solute atmospheres on the edge dislocation mobility in alpha iron

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bhatia, M. A.; Solanki, K. N., E-mail: kiran.solanki@asu.edu; Groh, S.

2014-08-14

In this study, we present atomistic mechanisms of 1/2 [111](11{sup ¯}0) edge dislocation interactions with point defects (hydrogen and vacancies) and hydrogen solute atmospheres in body centered cubic (bcc) iron. In metals such as iron, increases in hydrogen concentration can increase dislocation mobility and/or cleavage-type decohesion. Here, we first investigate the dislocation mobility in the presence of various point defects, i.e., change in the frictional stress as the edge dislocation interacts with (a) vacancy, (b) substitutional hydrogen, (c) one substitutional and one interstitial hydrogen, (d) interstitial hydrogen, (e) vacancy and interstitial hydrogen, and (f) two interstitial hydrogen. Second, we examinemore » the role of a hydrogen-solute atmosphere on the rate of local dislocation velocity. The edge dislocation simulation with a vacancy in the compression side of the dislocation and an interstitial hydrogen atom at the tension side exhibit the strongest mechanical response, suggesting a higher potential barrier and hence, the higher frictional stress (i.e., ∼83% higher than the pure iron Peierls stress). In the case of a dislocation interacting with a vacancy on the compressive side, the vacancy binds with the edge dislocation, resulting in an increase in the friction stress of about 28% when compared with the Peierls stress of an edge dislocation in pure iron. Furthermore, as the applied strain increases, the vacancy migrates through a dislocation transportation mechanism by attaining a velocity of the same order as the dislocation velocity. For the case of the edge dislocation interacting with interstitial hydrogen on the tension side, the hydrogen atom jumps through one layer perpendicular to the glide plane during the pinning-unpinning process. Finally, our simulation of dislocation interactions with hydrogen show first an increase in the local dislocation velocity followed by a pinning of the dislocation core in the atmosphere, resulting in resistance to dislocation motion as the dislocation moves though the hydrogen-solute atmospheres. With this systematic, atomistic study of the edge dislocation with various point defects, we show significant increase in obstacle strengths in addition to an increase in the local dislocation velocity during interaction with solute atmospheres. The results have implications for constitutive development and modeling of the hydrogen effect on dislocation mobility and deformation in metals.« less

Anisotropic plasticity of MgSiO3 post-perovskite from atomic scale modeling

NASA Astrophysics Data System (ADS)

Goryaeva, Alexandra; Carrez, Philippe; Cordier, Patrick

2016-04-01

In contrast to the lower mantle, the D″ layer exhibits significant seismic anisotropy both at the global and local scale [1]. Located right above the CMB, the D'' represents a very complex region and the causes of its pronounced anisotropy are still debated (CPO, oriented inclusions, layering, thermo-chemical heterogeneities etc). Among them, contribution of the post-perovskite rheology is commonly considered to be substantial. However, for this high-pressure phase, information about mechanical properties, probable slip systems, dislocations and their behavior under stress are still extremely challenging to obtain directly from experiments [3, 4]. Thus, we propose employing full atomistic modeling (based on the pairwise potential previously derived by [2]) to access the ability of MgSiO3 post-perovskite to deform by dislocation glide at 120 GPa. Lattice friction opposed to the dislocation glide in MgSiO3 post-perovskite is shown to be highly anisotropic. Thus, remarkably low values of Peierls stress (1 GPa) are found for the glide of [100] screw dislocations in (010), while glide in (001) requires almost 18 times larger stress values. In general, (010) plane is characterized by the lowest lattice friction which suggests (010) deformation textures. Comparison of our results with previous study of MgSiO3 perovskite (bridgmanite) [5], based on similar simulation approach, clearly shows that monotonous increase in Peierls stress of bridgmanite will be followed by a dramatic drop after the phase transition to the post-perovskite phase, which consequently suggests the D'' located at the CMB to be weaker than the overlying mantle. In addition to that, the observed evolution of CRSS with temperature clearly demonstrates that post-perovskite deforms in the athermal regime which backs up it to be a very weak phase and indicates its deformation by dislocation glide in contrast to high-lattice friction perovskite (bridgmanite) phase deformed by climb only. References [1] Panning M. and Romanowicz B., Geophys. J. Int., (2006), 167:361-379. [2] Oganov A. et al., Phys. Earth Planet. Int. (2000), 122:277-288. [3] Merkel S. et al. Science (2007), 316:1729-1732. [4] Miyagi L. et al. Science (2010), 329:1639-1641. [5] Hirel P. et al., Acta Mater (2014), 79:117-125.

Dynamic instabilities in strongly correlated VSe2 monolayers and bilayers

NASA Astrophysics Data System (ADS)

Esters, Marco; Hennig, Richard G.; Johnson, David C.

2017-12-01

With the emergence of graphene and other two-dimensional (2D) materials, transition-metal dichalcogenides have been investigated intensely as potential 2D materials using experimental and theoretical methods. VSe2 is an especially interesting material since its bulk modification exhibits a charge-density wave (CDW), the CDW is retained even for few-layer nanosheets, and monolayers of VSe2 are predicted to be ferromagnetic. In this work, we show that electron correlation has a profound effect on the magnetic properties and dynamic stability of VSe2 monolayers and bilayers. Including a Hubbard-U term in the density-functional-theory calculations strongly affects the magnetocrystalline anisotropy in the 1 T -VSe2 structure while leaving the 2 H -polytype virtually unchanged. This demonstrates the importance of electronic correlations for the electrical and magnetic properties of 1 T -VSe2 . The Hubbard-U term changes the dynamic stability and the presence of imaginary modes of ferromagnetic 1 T -VSe2 while affecting only the amplitudes in the nonmagnetic phase. The Fermi surface of nonmagnetic 1 T -VSe2 allows for nesting along the CDW vector, but it plays no role in ferromagnetic 1 T -VSe2 . Following the eigenvectors of the soft modes in nonmagnetic 1 T -VSe2 monolayers yields a CDW structure with a 4 ×4 supercell and Peierls-type distortion in the atomic positions and electronic structure. The magnetic order indicates the potential for spin-density-wave structures.

Excited states in polydiacetylene chains: A density matrix renormalization group study

NASA Astrophysics Data System (ADS)

Barcza, Gergely; Barford, William; Gebhard, Florian; Legeza, Örs

2013-06-01

We study theoretically polydiacetylene chains diluted in their monomer matrix. We employ the density matrix renormalization group method on finite chains to calculate the ground state and low-lying excitations of the corresponding Peierls-Hubbard-Ohno Hamiltonian which is characterized by the electron transfer amplitude t0 between nearest neighbors, by the electron-phonon coupling constant α, by the Hubbard interaction U, and by the long-range interaction V. We treat the lattice relaxation in the adiabatic limit, i.e., we calculate the polaronic lattice distortions for each excited state. Using chains with up to 102 lattice sites, we can safely perform the extrapolation to the thermodynamic limit for the ground-state energy and conformation, the single-particle gap, and the energies of the singlet exciton, the triplet ground state, and the optical excitation of the triplet ground state. The corresponding gaps are known with high precision from experiments. We determine a coherent parameter set (t0*=2.4eV,α*=3.4eV/Å,U*=6eV,V*=3eV) from a fit of the experimental gap energies to the theoretical values which we obtain for 81 parameter points in the four-dimensional search space (t0,α,U,V). We identify dark in-gap states in the singlet and triplet sectors as seen in experiments. Using a fairly stiff spring constant, the length of our unit cell is about 1% larger than its experimental value.

Unexpected Huge Dimerization Ratio in One-Dimensional Carbon Atomic Chains.

PubMed

Lin, Yung-Chang; Morishita, Shigeyuki; Koshino, Masanori; Yeh, Chao-Hui; Teng, Po-Yuan; Chiu, Po-Wen; Sawada, Hidetaka; Suenaga, Kazutomo

2017-01-11

Peierls theory predicted atomic distortion in one-dimensional (1D) crystal due to its intrinsic instability in 1930. Free-standing carbon atomic chains created in situ in transmission electron microscope (TEM)1-3 are an ideal example to experimentally observe the dimerization behavior of carbon atomic chain within a finite length. We report here a surprisingly huge distortion found in the free-standing carbon atomic chains at 773 K, which is 10 times larger than the value expected in the system. Such an abnormally distorted phase only dominates at the elevated temperatures, while two distinct phases, distorted and undistorted, coexist at lower or ambient temperatures. Atom-by-atom spectroscopy indeed shows considerable variations in the carbon 1s spectra at each atomic site but commonly observes a slightly downshifted π* peak, which proves its sp 1 bonding feature. These results suggest that the simple model, relaxed and straight, is not fully adequate to describe the realistic 1D structure, which is extremely sensitive to perturbations such as external force or boundary conditions.

The origin of incipient ferroelectricity in lead telluride

DOE PAGES

Jiang, M. P.; Trigo, M.; Savić, I.; ...

2016-07-22

The interactions between electrons and lattice vibrations are fundamental to materials behaviour. In the case of group IV–VI, V and related materials, these interactions are strong, and the materials exist near electronic and structural phase transitions. The prototypical example is PbTe whose incipient ferroelectric behaviour has been recently associated with large phonon anharmonicity and thermoelectricity. Here we show that it is primarily electron-phonon coupling involving electron states near the band edges that leads to the ferroelectric instability in PbTe. Using a combination of nonequilibrium lattice dynamics measurements and first principles calculations, we find that photoexcitation reduces the Peierls-like electronic instabilitymore » and reinforces the paraelectric state. This weakens the long-range forces along the cubic direction tied to resonant bonding and low lattice thermal conductivity. Lastly, our results demonstrate how free-electron-laser-based ultrafast X-ray scattering can be utilized to shed light on the microscopic mechanisms that determine materials properties.« less

Atomic and electronic properties of quasi-one-dimensional MOS2 nanowires

PubMed Central

Seivane, Lucas Fernandez; Barron, Hector; Botti, Silvana; Marques, Miguel Alexandre Lopes; Rubio, Ángel; López-Lozano, Xóchitl

2013-01-01

The structural, electronic and magnetic properties of quasi-one-dimensional MoS2 nanowires, passivated by extra sulfur, have been determined using ab initio density-functional theory. The nanostructures were simulated using several different models based on experimental electron microscopy images. It is found that independently of the geometrical details and the coverage of extra sulfur at the Mo-edge, quasi-one-dimensional metallic states are predominant in all the low-energy model structures despite their reduced dimensionality. These metallic states are localized mainly at the edges. However, the electronic and magnetic character of the NWs does not depend only on the S saturation but also on the symmetry configuration of the S edge atoms. Our results show that for the same S saturation the magnetization can be decreased by increasing the pairing of the S and Mo edge atoms. In spite of the observed pairing of S dimers at the Mo-edge, the nanowires do not experience a Peierls-like metal-insulator transition PMID:25429189

A unified picture of the crystal structures of metals

NASA Astrophysics Data System (ADS)

Söderlind, Per; Eriksson, Olle; Johansson, Börje; Wills, J. M.; Boring, A. M.

1995-04-01

THE crystal structures of the light actinides have intrigued physicists and chemists for several decades1. Simple metals and transition metals have close-packed, high-symmetry structures, such as body-centred cubic, face-centred cubic and hexagonal close packing. In contrast, the structures of the light actinides are very loosely packed and of low symmetry-tetragonal, orthorhombic and monoclinic. To understand these differences, we have performed total-energy calculations, as a function of volume, for both high-and low-symmetry structures of a simple metal (aluminium), a non-magnetic transition metal (niobium), a ferromagnetic transition metal (iron) and a light actinide (uranium). We find that the crystal structure of all of these metals is determined by the balance between electrostatic (Madelung) interactions, which favour high symmetry, and a Peierls distortion of the crystal lattice, which favours low symmetry. We show that simple metals and transition metals can adopt low-symmetry structures on expansion of the lattice; and we predict that, conversely, the light actinides will undergo transitions to structures of higher symmetry on compression.

Competing phases and orbital-selective behaviors in the two-orbital Hubbard-Holstein model

NASA Astrophysics Data System (ADS)

Li, Shaozhi; Khatami, Ehsan; Johnston, Steven

2017-03-01

We study the interplay between the electron-electron (e-e) and the electron-phonon (e-ph) interactions in the two-orbital Hubbard-Holstein model at half-filling using the dynamical mean-field theory. We find that the e-ph interaction, even at weak couplings, strongly modifies the phase diagram of this model and introduces an orbital-selective Peierls insulating phase (OSPI) that is analogous to the widely studied orbital-selective Mott phase (OSMP). At small e-e and e-ph couplings, we find a competition between the OSMP and the OSPI, while at large couplings, a competition occurs between Mott and charge-density-wave (CDW) insulating phases. We further demonstrate that the Hund's coupling influences the OSPI transition by lowering the energy associated with the CDW. Our results explicitly show that one must be cautious when neglecting the e-ph interaction in multiorbital systems, where multiple electronic interactions create states that are readily influenced by perturbing interactions.

The effect of driven electron-phonon coupling on the electronic conductance of a polar nanowire

NASA Astrophysics Data System (ADS)

Mardaani, Mohammad; Rabani, Hassan; Esmaili, Esmat; Shariati, Ashrafalsadat

2015-08-01

A semi-classical model is proposed to explore the effect of electron-phonon coupling on the coherent electronic transport of a polar chain which is confined between two rigid leads in the presence of an external electric field. To this end, we construct the model by means of Green's function technique within the nearest neighbor tight-binding and harmonic approximations. For a time-periodic electric field, the atomic displacements from the equilibrium positions are obtained precisely. The result is then used to compute the electronic transport properties of the chain within the Peierls-type model. The numerical results indicate that the conductance of the system shows interesting behavior in some special frequencies. For each special frequency, there is an electronic quasi-state in which the scattering of electrons by vibrating atoms reaches maximum. The system electronic conductance decreases dramatically at the strong electron-phonon couplings and low electron energies. In the presence of damping forces, the electron-phonon interaction has a less significant effect on the conductance.

The Cyclic Mechanical and Fatigue Properties of Ferroanelastic Beta Prime Gold Cadmium. Ph.D. Thesis. Final Report

NASA Technical Reports Server (NTRS)

Karz, R. S.

1973-01-01

The fatigue behavior of beta prime Au1.05Cd0.95 alloy was investigated and found to be exceptional for certain orientations with lives of 10,000 to 1,000,000 cycles at total strain amplitudes above 0.05 not uncommon. Fatigue lives were influenced principally by the stress level which controlled the amount of plastic deformation, and stress fatigue resistance was low compared with most metals. Failure always exhibited brittle characteristics. An algorithm was devised to predict mechanical behavior from the twin system orientations and was found in good agreement with experiment for longitudinal strains above 0.04. The cyclic mechanical properties were examined, and a model for the behavior was proposed utilizing previous theories of the restoring force and the Peierls-Nabarro stress for twinning and new concepts. Gold-cadmium was found to have certain strain fatigue resistant applications, particularly in electronics where the alloy's high electrical conductivity is utilized.

Hydrodynamic phonon drift and second sound in a (20,20) single-wall carbon nanotube

NASA Astrophysics Data System (ADS)

Lee, Sangyeop; Lindsay, Lucas

2017-05-01

Two hydrodynamic features of phonon transport, phonon drift and second sound, in a (20,20) single-wall carbon nanotube (SWCNT) are discussed using lattice dynamics calculations employing an optimized Tersoff potential for atomic interactions. We formally derive a formula for the contribution of drift motion of phonons to total heat flux at steady state. It is found that the drift motion of phonons carries more than 70 % and 90 % of heat at 300 and 100 K, respectively, indicating that phonon flow can be reasonably approximated as hydrodynamic if the SWCNT is long enough to avoid ballistic phonon transport. The dispersion relation of second sound is derived from the Peierls-Boltzmann transport equation with Callaway's scattering model and quantifies the speed of second sound and its relaxation. The speed of second sound is around 4000 m/s in a (20,20) SWCNT and the second sound can propagate more than 10 µm in an isotopically pure (20,20) SWCNT for frequency around 1 GHz at 100 K.

Microscopic origin of magnetism and magnetic interactions in ferropnictides

NASA Astrophysics Data System (ADS)

Johannes, M. D.; Mazin, I. I.

2009-06-01

One year after their initial discovery, two schools of thought have crystallized regarding the electronic structure and magnetic properties of ferropnictide systems. One postulates that these are itinerant weakly correlated metallic systems that become magnetic by virtue of spin-Peierls-type transition due to near nesting between the hole and the electron Fermi-surface pockets. The other argues that these materials are strongly or at least moderately correlated and the electrons are considerably localized and close to a Mott-Hubbard transition, with the local magnetic moments interacting via short-range superexchange. In this Rapid Communication we argue that neither picture is fully correct. The systems are moderately correlated but with correlations driven by Hund’s rule coupling rather than by the on-site Hubbard repulsion. The iron moments are largely local, driven by Hund’s intra-atomic exchange. Superexchange is not operative, and the interactions between the Fe moments are considerably long range and driven mostly by one-electron energies of all occupied states.

Finite-size effects in Luther-Emery phases of Holstein and Hubbard models

NASA Astrophysics Data System (ADS)

Greitemann, J.; Hesselmann, S.; Wessel, S.; Assaad, F. F.; Hohenadler, M.

2015-12-01

The one-dimensional Holstein model and its generalizations have been studied extensively to understand the effects of electron-phonon interaction. The half-filled case is of particular interest, as it describes a transition from a metallic phase with a spin gap due to attractive backscattering to a Peierls insulator with charge-density-wave order. Our quantum Monte Carlo results support the existence of a metallic phase with dominant power-law charge correlations, as described by the Luther-Emery fixed point. We demonstrate that for Holstein and also for purely fermionic models the spin gap significantly complicates finite-size numerical studies, and explains inconsistent previous results for Luttinger parameters and phase boundaries. On the other hand, no such complications arise in spinless models. The correct low-energy theory of the spinful Holstein model is argued to be that of singlet bipolarons with a repulsive, mutual interaction. This picture naturally explains the existence of a metallic phase, but also implies that gapless Luttinger liquid theory is not applicable.

Strain field mapping of dislocations in a Ge/Si heterostructure.

PubMed

Liu, Quanlong; Zhao, Chunwang; Su, Shaojian; Li, Jijun; Xing, Yongming; Cheng, Buwen

2013-01-01

Ge/Si heterostructure with fully strain-relaxed Ge film was grown on a Si (001) substrate by using a two-step process by ultra-high vacuum chemical vapor deposition. The dislocations in the Ge/Si heterostructure were experimentally investigated by high-resolution transmission electron microscopy (HRTEM). The dislocations at the Ge/Si interface were identified to be 90° full-edge dislocations, which are the most efficient way for obtaining a fully relaxed Ge film. The only defect found in the Ge epitaxial film was a 60° dislocation. The nanoscale strain field of the dislocations was mapped by geometric phase analysis technique from the HRTEM image. The strain field around the edge component of the 60° dislocation core was compared with those of the Peierls-Nabarro and Foreman dislocation models. Comparison results show that the Foreman model with a = 1.5 can describe appropriately the strain field around the edge component of a 60° dislocation core in a relaxed Ge film on a Si substrate.

π-kink propagation in the damped Frenkel-Kontorova model

NASA Astrophysics Data System (ADS)

Alfaro-Bittner, K.; Clerc, M. G.; García-Ñustes, M. A.; Rojas, R. G.

2017-08-01

Coupled dissipative nonlinear oscillators exhibit complex spatiotemporal dynamics. Frenkel-Kontorova is a prototype model of coupled nonlinear oscillators, which exhibits coexistence between stable and unstable state. This model accounts for several physical systems such as the movement of atoms in condensed matter and magnetic chains, dynamics of coupled pendulums, and phase dynamics between superconductors. Here, we investigate kinks propagation into an unstable state in the Frenkel-Kontorova model with dissipation. We show that unlike point-like particles π-kinks spread in a pulsating manner. Using numerical simulations, we have characterized the shape of the π-kink oscillation. Different parts of the front propagate with the same mean speed, oscillating with the same frequency but different amplitude. The asymptotic behavior of this propagation allows us to determine the minimum mean speed of fronts analytically as a function of the coupling constant. A generalization of the Peierls-Nabarro potential is introduced to obtain an effective continuous description of the system. Numerical simulations show quite fair agreement between the Frenkel-Kontorova model and the proposed continuous description.

Active hydrogen evolution through lattice distortion in metallic MoTe2

NASA Astrophysics Data System (ADS)

Seok, Jinbong; Lee, Jun-Ho; Cho, Suyeon; Ji, Byungdo; Kim, Hyo Won; Kwon, Min; Kim, Dohyun; Kim, Young-Min; Oh, Sang Ho; Wng Kim, Sung; Lee, Young Hee; Son, Young-Woo; Yang, Heejun

2017-06-01

Engineering surface atoms of transition metal dichalcogenides (TMDs) is a promising way to design catalysts for efficient electrochemical reactions including the hydrogen evolution reaction (HER). However, materials processing based on TMDs, such as vacancy creation or edge exposure, for active HER, has resulted in insufficient atomic-precision lattice homogeneity and a lack of clear understanding of HER over 2D materials. Here, we report a durable and effective HER at atomically defined reaction sites in 2D layered semimetallic MoTe2 with intrinsic turnover frequency (TOF) of 0.14 s-1 at 0 mV overpotential, which cannot be explained by the traditional volcano plot analysis. Unlike former electrochemical catalysts, the rate-determining step of the HER on the semimetallic MoTe2, hydrogen adsorption, drives Peierls-type lattice distortion that, together with a surface charge density wave, unexpectedly enhances the HER. The active HER using unique 2D features of layered TMDs enables an optimal design of electrochemical catalysts and paves the way for a hydrogen economy.

Statistical description of the motion of dislocation kinks in a random field of impurities adsorbed by a dislocation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Petukhov, B. V., E-mail: petukhov@ns.crys.ras.r

2010-01-15

A model has been proposed for describing the influence of impurities adsorbed by dislocation cores on the mobility of dislocation kinks in materials with a high crystalline relief (Peierls barriers). The delay time spectrum of kinks at statistical fluctuations of the impurity density has been calculated for a sufficiently high energy of interaction between impurities and dislocations when the migration potential is not reduced to a random Gaussian potential. It has been shown that fluctuations in the impurity distribution substantially change the character of the migration of dislocation kinks due to the slow decrease in the probability of long delaymore » times. The dependences of the position of the boundary of the dynamic phase transition to a sublinear drift of kinks x {proportional_to} t{sup {delta}} ({delta} {sigma} 1) and the characteristics of the anomalous mobility on the physical parameters (stress, impurity concentration, experimental temperature, etc.) have been calculated.« less

Interatomic potential to study plastic deformation in tungsten-rhenium alloys

NASA Astrophysics Data System (ADS)

Bonny, G.; Bakaev, A.; Terentyev, D.; Mastrikov, Yu. A.

2017-04-01

In this work, an interatomic potential for the W-Re system is fitted and benchmarked against experimental and density functional theory (DFT) data, of which part are generated in this work. Having in mind studies related to the plasticity of W-Re alloys under irradiation, emphasis is put on fitting point-defect properties, elastic constants, and dislocation properties. The developed potential can reproduce the mechanisms responsible for the experimentally observed softening, i.e., decreasing shear moduli, decreasing Peierls barrier, and asymmetric screw dislocation core structure with increasing Re content in W-Re solid solutions. In addition, the potential predicts elastic constants in reasonable agreement with DFT data for the phases forming non-coherent precipitates (σ- and χ-phases) in W-Re alloys. In addition, the mechanical stability of the different experimentally observed phases is verified in the temperature range of interest (700-1500 K). As a conclusion, the presented potential provides an excellent tool to study plasticity in W-Re alloys at the atomic level.

Strength of fayalite up to 8.5 GPa

NASA Astrophysics Data System (ADS)

Guignard, J.; Bystricky, M.; Béjina, F.; Crichton, W. A.; Proietti, A.; Tercé, N.

2017-06-01

A dense polycrystalline aggregate of synthetic fayalite (Fe2SiO4) was deformed up to 8.5 GPa at room temperature in the D-DIA press installed at the European Synchrotron Radiation Facility beamline ID06. Five successive shortening-lengthening cycles were performed at different pressures and up to a final strain of approximately 25% at a typical strain rate of about 10-5 s-1. Lattice stresses were quantified from ( hkl) reflections accessible with a 55-keV monochromatic beam. Combined stress and strain data show that during each cycle, fayalite deforms elastically before yielding at an axial strain close to 2%. This yielding occurs at a macroscopic stress (taken as the average of the estimated lattice stresses) of 1.5-2 GPa, irrespective of pressure. Very moderate stress hardening takes place beyond the yield point, and the average stress becomes almost constant after a strain of 5-6%, suggesting a low-temperature plastic regime. Lattice stresses estimated with (131), (130), and (022) reflections are always higher than stresses estimated with (111) and (112) by a factor of about 1.5. In addition, the (131) lattice stress becomes progressively lower than the (130) and (022) lattice stresses with increasing pressure, which suggests a possible change in dominant slip systems around 5-6 GPa. Combining our results with data from Chen et al. (Phys Earth Planet Inter 143-144:347-356, (2004), we determined a low-temperature plasticity flow law with an activation energy of 217 ± 25 kJ mol-1 and a Peierls stress at 0 GPa, σ p0 = 3.92 ± 0.02 GPa, that is consistent with dislocation motion being limited by discrete obstacles. The pressure dependence is almost entirely accounted for by the Peierls stress, with d σ p/d P = G'/ G 0, where G' is the derivative of G 0, the shear modulus. Our results suggest that fayalite has a smaller pressure dependence of low-temperature plasticity than (Mg0.9Fe0.1)2SiO4 and that the transition between low-temperature plasticity and high-temperature creep occurs at lower temperatures and lower stresses in fayalite than in Mg-rich olivines. An increase in iron content in olivine may therefore enhance ductility and lower the effect of pressure on creep, resulting in a viscosity contrast of up to 50 between fayalite and (Mg0.9Fe0.1)2SiO4 at pressures and temperatures of the lithospheric mantle.

Thermal and Electrical Transport Study on Thermoelectric Materials Through Nanostructuring and Magnetic Field

NASA Astrophysics Data System (ADS)

Yao, Mengliang

Thermoelectric (TE) materials are of great interest to contemporary scientists because of their ability to directly convert temperature differences into electricity, and are regarded as a promising mode of alternative energy. The TE conversion efficiency is determined by the Carnot efficiency, eta C and is relevant to a commonly used figure of merit ZT of a material. Improving the value of ZT is presently a core mission within the TE field. In order to advance our understanding of thermoelectric materials and improve their efficiency, this dissertation investigates the low-temperature behavior of the p-type thermoelectric Cu 2Se through chemical doping and nanostructuring. It demonstrates a method to separate the electronic and lattice thermal conductivities in single crystal Bi2Te3, Cu, Al, Zn, and probes the electrical transport of quasi 2D bismuth textured thin films. Cu2Se is a good high temperature TE material due to its phonon-liquid electron-crystal (PLEC) properties. It shows a discontinuity in transport coefficients and ZT around a structural transition. The present work on Cu2Se at low temperatures shows that it is a promising p-type TE material in the low temperature regime and investigates the Peierls transition and charge-density wave (CDW) response to doping [1]. After entering the CDW ground state, an oscillation (wave-like fluctuation) was observed in the dc I-V curve near 50 K; this exhibits a periodic negative differential resistivity in an applied electric field due to the current. An investigation into the doping effect of Zn, Ni, and Te on the CDW ground state shows that Zn and Ni-doped Cu2Se produces an increased semiconducting energy gap and electron-phonon coupling constant, while the Te doping suppresses the Peierls transition. A similar fluctuating wave-like dc I-V curve was observed in Cu1.98Zn 0.02Se near 40 K. This oscillatory behavior in the dc I-V curve was found to be insensitive to magnetic field but temperature dependent [2]. Understanding reducing thermal conductivity in TE materials is an important facet of increasing TE efficiency and potential applications. In this dissertation, a magnetothermal (MTR) resistance method is used to measure the lattice thermal conductivity, kappaph of single crystal Bi2Te 3 from 5 to 60 K. A large transverse magnetic field is applied to suppress the electronic thermal conduction while measuring thermal conductivity and electrical resistivity. The lattice thermal conductivity is then calculated by extrapolating the thermal conductivity versus electrical conductivity curve to a zero electrical conductivity value. The results show that the measured phonon thermal conductivity follows the eDeltamin/T temperature dependence and the Lorenz ratio corresponds to the modified Sommerfeld value in the intermediate temperature range. These low-temperature experimental data and analysis on Bi2Te3 are important compliments to previous measurements and theoretical calculations at higher temperatures, 100 - 300 K. The MTR method on Bi2Te3 provides data necessary for first-principles calculations [4]. A parallel study on single crystal Cu, Al and Zn shows the applicability of the MTR method for separating kappae and kappaph in metals and indicates a significant deviation of the Lorenz ratio between 5 K and 60 K [3]. Elemental bismuth is a component of many TE compounds and in this dissertation magnetoresistance measurements are used investigate the effect of texturing in polycrystalline bismuth thin films. Electrical current in bismuth films with texturing such that all grains are oriented with the trigonal axis normal to the film plane is found to flow in an isotropic manner. By contrast, bismuth films with no texture such that not all grains have the same crystallographic orientation exhibit anisotropic current flow, giving rise to preferential current flow pathways in each grain depending on its orientation. Textured and non-textured bismuth thin films are examined by measuring their angle-dependent magnetoresistance at different temperatures (3 - 300 K) and applied magnetic fields (0 - 90 kOe). Experimental evidence shows that the anisotropic conduction is due to the large mass anisotropy of bismuth and is confirmed by a parallel study on an antimony thin film [5].

A Green's function formulation of the k→ ·p→ theory in the presence of spin-orbit interaction and magnetic field: Application to the electronic structure and related properties of w-GaN

NASA Astrophysics Data System (ADS)

Shadangi, Subrat K.; Mishra, Sambit R.; Tripathi, Gouri S.

2018-01-01

We use a Green's function perturbation formalism in the presence of an applied magnetic field and spin-orbit effects in the effective mass representation (EMR). The lack of lattice translational symmetry of the vector potential in the presence of the magnetic field is considered by redefining the Green's function in terms of the Peierls' phase factor. The equation of motion of the Green's function as a function of a magnetic wave vector was solved using perturbation theory, leading to expressions for the effective mass and the g-factor. We study the electronic structure of wurtzite GaN theoretically using the resulting k→ ·π→ method, where k→ is the electronic wave vector and π→ is the relativistic momentum operator by considering the conduction band edge and three valence bands. The k→ ·π→ Hamiltonians for the conduction band edge and the valence bands are diagonalized, considering the conduction band and one valence band at a time. We obtain electron and hole dispersions. Effects of other bands are considered by using perturbation theory. Resulting dispersions agree with the results of other calculations. In order to study the effective mass and the g-factor, we use the eigenvalues and eigenfunctions obtained after the diagonalization. Our results for the effective masses and the g-factors agree fairly well with available theoretical and experimental results, Temperature dependence of both the electronic effective mass and g-factor is studied and trends obtained agree with the existing experimental data.

Strong influence of off-site symmetry positions of hydrogen atoms in ScH3 hcp phases

NASA Astrophysics Data System (ADS)

Pakornchote, T.; Bovornratanaraks, T.; Vannarat, S.; Pinsook, U.

2016-01-01

We investigate the wave-like arrangements of H atoms around metal plane (Hm) in the ScH3 hcp phase by using the ab-initio method. We found that only P63 / mmc, P 3 bar c 1, P63cm and P63 phases are energetically favorable. The wave-like arrangement allows the off-site symmetry positions of the H atoms, and leads to substantial changes in the pair distribution between Sc and H atoms which are associating with the changes in the electronic structure in such a way that the total energy is lowering. The symmetry breaking from P63mmc is also responsible for the band gap opening. In the P63 structure, the calculated band gap is 0.823 eV and 1.223 eV using GGA and sX-LDA functionals, respectively. This band gap can be compared with 1.7 eV derived from the optical measurement and 1.55 eV from the HSE06 calculation. Thus, the broken symmetry structures can be viewed as Peierls distortion of the P63 / mmc structure. Furthermore, we found that only the P63 structure is dynamically stable, unlike YH3 where the P63cm structure is also stable. The stability of P63 comes from sufficiently strong interactions between two neighboring H atoms at their off-site symmetry positions, i.e. near the metal plane and near the tetragonal site. The P63 phonon density of states is in good agreement with the data from the neutron experiment.

Automated Algorithms for Quantum-Level Accuracy in Atomistic Simulations: LDRD Final Report.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thompson, Aidan Patrick; Schultz, Peter Andrew; Crozier, Paul

2014-09-01

This report summarizes the result of LDRD project 12-0395, titled "Automated Algorithms for Quantum-level Accuracy in Atomistic Simulations." During the course of this LDRD, we have developed an interatomic potential for solids and liquids called Spectral Neighbor Analysis Poten- tial (SNAP). The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress tensors of a large set of small configurations of atoms, which are obtained using high-accuracy quantum electronic structure (QM) calculations. The local environment of each atom is characterized by a set of bispectrum components of the local neighbor density projectedmore » on to a basis of hyperspherical harmonics in four dimensions. The SNAP coef- ficients are determined using weighted least-squares linear regression against the full QM training set. This allows the SNAP potential to be fit in a robust, automated manner to large QM data sets using many bispectrum components. The calculation of the bispectrum components and the SNAP potential are implemented in the LAMMPS parallel molecular dynamics code. Global optimization methods in the DAKOTA software package are used to seek out good choices of hyperparameters that define the overall structure of the SNAP potential. FitSnap.py, a Python-based software pack- age interfacing to both LAMMPS and DAKOTA is used to formulate the linear regression problem, solve it, and analyze the accuracy of the resultant SNAP potential. We describe a SNAP potential for tantalum that accurately reproduces a variety of solid and liquid properties. Most significantly, in contrast to existing tantalum potentials, SNAP correctly predicts the Peierls barrier for screw dislocation motion. We also present results from SNAP potentials generated for indium phosphide (InP) and silica (SiO 2 ). We describe efficient algorithms for calculating SNAP forces and energies in molecular dynamics simulations using massively parallel computers and advanced processor ar- chitectures. Finally, we briefly describe the MSM method for efficient calculation of electrostatic interactions on massively parallel computers.« less

Oxygen vacancy ordering in transition-metal-oxide LaCoO3 films

NASA Astrophysics Data System (ADS)

Biskup, Neven; Salafranca, Juan; Mehta, Virat; Suzuki, Yuri; Pennycook, Stephen; Pantelides, Sokrates; Varela, Maria

2013-03-01

Oxygen vacancies in complex oxides affect the structure and the electronic and magnetic properties. Here we use atomically-resolved Z-contrast imaging, electron-energy-loss spectroscopy and densityfunctional calculations to demonstrate that ordered oxygen vacancies may act as the controlling degree of freedom for the structural, electronic, and magnetic properties of LaCoO3 thin films. We find that epitaxial strain is released through the formation of O vacancy superlattices. The O vacancies donate excess electrons to the Co d-states, resulting in ferromagnetic ordering. The appearance of Peierls-like minigaps followed by strain relaxation triggers a nonlinear rupture of the energy bands, which explains the observed insulating behavior. We conclude that oxygen vacancy ordering constitutes a degree of freedom that can be used to engineer novel behavior in complex-oxide films. Research at ORNL supported by U.S. DOE-BES, Materials Sciences and Engineering Div. and by ORNL's ShaRE User Program (DOE-BES), at UCM by the ERC Starting Inv. Award, at UC Berkeley and LBNL by BES-DMSE, at Vanderbilt by U.S DOE and the McMinn Endowment.

On the Correct Analysis of the Foundations of Theoretical Physics

NASA Astrophysics Data System (ADS)

Kalanov, Temur Z.

2007-04-01

The problem of truth in science -- the most urgent problem of our time -- is discussed. The correct theoretical analysis of the foundations of theoretical physics is proposed. The principle of the unity of formal logic and rational dialectics is a methodological basis of the analysis. The main result is as follows: the generally accepted foundations of theoretical physics (i.e. Newtonian mechanics, Maxwell electrodynamics, thermodynamics, statistical physics and physical kinetics, the theory of relativity, quantum mechanics) contain the set of logical errors. These errors are explained by existence of the global cause: the errors are a collateral and inevitable result of the inductive way of cognition of the Nature, i.e. result of movement from formation of separate concepts to formation of the system of concepts. Consequently, theoretical physics enters the greatest crisis. It means that physics as a science of phenomenon leaves the progress stage for a science of essence (information). Acknowledgment: The books ``Surprises in Theoretical Physics'' (1979) and ``More Surprises in Theoretical Physics'' (1991) by Sir Rudolf Peierls stimulated my 25-year work.

Lattice density functional theory for confined Ising fluids: comparison between different functional approximations in slit pore

NASA Astrophysics Data System (ADS)

Chen, Xueqian; Feng, Wei; Liu, Honglai; Hu, Ying

2016-09-01

In this paper, Lafuente and Cuesta's cluster density functional theory (CDFT) and lattice mean field approximation (LMFA) are formulated and compared within the framework of lattice density functional theory (LDFT). As a comparison, an LDFT based on our previous work on nonrandom correction to LMFA is also developed, where local density approximation is adopted on the correction. The numerical results of density distributions of an Ising fluid confined in a slit pore obtained from Monte Carlo simulation are used to check these functional approximations. Due to rational treatment on the coupling between site-excluding entropic effect and contact-attracting enthalpic effect by CDFT with Bethe-Peierls approximation (named as BPA-CDFT for short), the improvement of BPA-CDFT beyond LMFA is checked as expected. And it is interesting that our LDFT has a comparative accuracy with BPA-CDFT. Apparent differences between the profiles such as solvation force, excess adsorption quantity and interfacial tension from LMFA and non-LMFAs are found in our calculations. We also discuss some possible theoretical extensions of BPA-CDFT.

Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron

NASA Astrophysics Data System (ADS)

Dragoni, Daniele; Daff, Thomas D.; Csányi, Gábor; Marzari, Nicola

2018-01-01

We show that the Gaussian Approximation Potential (GAP) machine-learning framework can describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a paradigmatic challenging case. The training database includes total energies, forces, and stresses obtained from density-functional theory in the generalized-gradient approximation, and comprises approximately 150,000 local atomic environments, ranging from pristine and defected bulk configurations to surfaces and generalized stacking faults with different crystallographic orientations. We find the structural, vibrational, and thermodynamic properties of the GAP model to be in excellent agreement with those obtained directly from first-principles electronic-structure calculations. There is good transferability to quantities, such as Peierls energy barriers, which are determined to a large extent by atomic configurations that were not part of the training set. We observe the benefit and the need of using highly converged electronic-structure calculations to sample a target potential energy surface. The end result is a systematically improvable potential that can achieve the same accuracy of density-functional theory calculations, but at a fraction of the computational cost.

Dreams of a quantum pioneer

NASA Astrophysics Data System (ADS)

Segré, Gino

2009-09-01

Born in 1900, Wolfgang Pauli's debut as a physicist came in 1921 with the publication of a review paper on relativity so thorough and incisive that Einstein wrote of it "No-one studying this mature, grandly conceived work would believe the author is a man of twenty-one". Three years later, Pauli formulated the exclusion principle that bears his name, and that forms the basis of atomic and molecular structure; this work earned him the 1945 Nobel Prize for Physics. In 1930 he introduced the concept of the neutrino, which is central to modern elementary particle physics. By then, he had already become the key arbiter in the year-long discussions held in Copenhagen between Werner Heisenberg and Niels Bohr that had led to the modern formulation of quantum mechanics. He was also the holder of a prestigious professorship in Zurich, Switzerland, where young physicists from around the world - including Felix Bloch, Max Delbruck, Lev Landau, J Robert Oppenheimer, Rudolf Peierls and Victor Weisskopf - were flocking to work with him. Hence, by the age of just 30, Pauli had already established himself as one of the 20th century's great physicists.

Hydrodynamic phonon drift and second sound in a (20,20) single-wall carbon nanotube

DOE PAGES

Lee, Sangyeop; Lindsay, Lucas

2017-05-18

Here, two hydrodynamic features of phonon transport, phonon drift and second sound, in a (20,20) single wall carbon nanotube (SWCNT) are discussed using lattice dynamics calculations employing an optimized Tersoff potential for atomic interactions. We formally derive a formula for the contribution of drift motion of phonons to total heat flux at steady state. It is found that the drift motion of phonons carry more than 70% and 90% of heat at 300 K and 100 K, respectively, indicating that phonon flow can be reasonably approximated as hydrodynamic if the SWCNT is long enough to avoid ballistic phonon transport. Themore » dispersion relation of second sound is derived from the Peierls-Boltzmann transport equation with Callaway s scattering model and quantifies the speed of second sound and its relaxation. The speed of second sound is around 4000 m/s in a (20,20) SWCNT and the second sound can propagate more than 10 m in an isotopically pure (20,20) SWCNT for frequency around 1 GHz at 100 K.« less

Hydrodynamic phonon drift and second sound in a (20,20) single-wall carbon nanotube

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Sangyeop; Lindsay, Lucas

Here, two hydrodynamic features of phonon transport, phonon drift and second sound, in a (20,20) single wall carbon nanotube (SWCNT) are discussed using lattice dynamics calculations employing an optimized Tersoff potential for atomic interactions. We formally derive a formula for the contribution of drift motion of phonons to total heat flux at steady state. It is found that the drift motion of phonons carry more than 70% and 90% of heat at 300 K and 100 K, respectively, indicating that phonon flow can be reasonably approximated as hydrodynamic if the SWCNT is long enough to avoid ballistic phonon transport. Themore » dispersion relation of second sound is derived from the Peierls-Boltzmann transport equation with Callaway s scattering model and quantifies the speed of second sound and its relaxation. The speed of second sound is around 4000 m/s in a (20,20) SWCNT and the second sound can propagate more than 10 m in an isotopically pure (20,20) SWCNT for frequency around 1 GHz at 100 K.« less

Analytic derivative couplings and first-principles exciton/phonon coupling constants for an ab initio Frenkel-Davydov exciton model: Theory, implementation, and application to compute triplet exciton mobility parameters for crystalline tetracene.

PubMed

Morrison, Adrian F; Herbert, John M

2017-06-14

Recently, we introduced an ab initio version of the Frenkel-Davydov exciton model for computing excited-state properties of molecular crystals and aggregates. Within this model, supersystem excited states are approximated as linear combinations of excitations localized on molecular sites, and the electronic Hamiltonian is constructed and diagonalized in a direct-product basis of non-orthogonal configuration state functions computed for isolated fragments. Here, we derive and implement analytic derivative couplings for this model, including nuclear derivatives of the natural transition orbital and symmetric orthogonalization transformations that are part of the approximation. Nuclear derivatives of the exciton Hamiltonian's matrix elements, required in order to compute the nonadiabatic couplings, are equivalent to the "Holstein" and "Peierls" exciton/phonon couplings that are widely discussed in the context of model Hamiltonians for energy and charge transport in organic photovoltaics. As an example, we compute the couplings that modulate triplet exciton transport in crystalline tetracene, which is relevant in the context of carrier diffusion following singlet exciton fission.

Competing exchanges and spin-phonon coupling in Eu(1-x)R(x)MnO3 (R=Y, Lu).

PubMed

Mota, D A; Barcelay, Y Romaguera; Tavares, P B; Chaves, M R; Almeida, A; Oliveira, J; Ferreira, W S; Moreira, J Agostinho

2013-06-12

This work is focused on the phase diagrams and physical properties of Y-doped and Lu-doped EuMnO3. The differences in the corresponding phase boundaries in the (x,T) phase diagram could be overcome by considering a scaling of the Y(3+) and Lu(3+) concentrations to the tolerance factor. This outcome evidences that the tolerance factor is in fact a more reliable representative of the lattice deformation induced by doping. The normalization of the phase boundaries using the tolerance factor corroborates previous theoretical outcomes regarding the key role of competitive FM and AFM exchanges in determining the phase diagrams of manganite perovskites. However, significant differences in the nature and number of phases at low temperatures and concentrations could not be explained by just considering the normalization to the tolerance factor. The vertical phase boundary observed just for Lu-doped EuMnO3, close to 10% Lu, is understood by considering a low temperature Peierls-type spin-phonon coupling, which stabilizes the AFM-4 phase in Lu-doped EuMnO3.

Kink dynamics in a topological φ4 lattice

NASA Astrophysics Data System (ADS)

Adib, A. B.; Almeida, C. A. S.

2001-09-01

Recently proposed was a discretization for nonlinear Klein-Gordon field theories in which the resulting lattice preserves the topological (Bogomol'nyi) lower bound on the kink energy and, as a consequence, has no Peierls-Nabarro barrier even for large spatial discretizations (h~1.0). It was then suggested that these ``topological discrete systems'' are a natural choice for the numerical study of continuum kink dynamics. Giving particular emphasis to the φ4 theory, we numerically investigate kink-antikink scattering and breather formation in these topological lattices. Our results indicate that, even though these systems are quite accurate for studying free kinks in coarse lattices, for legitimate dynamical kink problems the accuracy is rather restricted to fine lattices (h~0.1). We suggest that this fact is related to the breaking of the Bogomol'nyi bound during the kink-antikink interaction, where the field profile loses its static property as required by the Bogomol'nyi argument. We conclude, therefore, that these lattices are not suitable for the study of more general kink dynamics, since a standard discretization is simpler and has effectively the same accuracy for such resolutions.

Thermal conductivity and dielectric functions of alkali chloride XCl (X = Li, Na, K and Rb): a first-principles study

NASA Astrophysics Data System (ADS)

Xu, M.; Yang, J. Y.; Liu, L. H.

2016-07-01

The macroscopic physical properties of solids are fundamentally determined by the interactions among microscopic electrons, phonons and photons. In this work, the thermal conductivity and infrared-visible-ultraviolet dielectric functions of alkali chlorides and their temperature dependence are fully investigated at the atomic level, seeking to unveil the microscopic quantum interactions beneath the macroscopic properties. The microscopic phonon-phonon interaction dominates the thermal conductivity which can be investigated by the anharmonic lattice dynamics in combination with Peierls-Boltzmann transport equation. The photon-phonon and electron-photon interaction intrinsically induce the infrared and visible-ultraviolet dielectric functions, respectively, and such microscopic processes can be simulated by first-principles molecular dynamics without empirical parameters. The temperature influence on dielectric functions can be effectively included by choosing the thermally equilibrated configurations as the basic input to calculate the total dipole moment and electronic band structure. The overall agreement between first-principles simulations and literature experiments enables us to interpret the macroscopic thermal conductivity and dielectric functions of solids in a comprehensive way.

An existence criterion for low-dimensional materials

NASA Astrophysics Data System (ADS)

Chen, Jiapeng; Wang, Biao; Hu, Yangfan

2017-10-01

The discovery of graphene and other two-dimensional (2-D) materials has stimulated a general interest in low-dimensional (low-D) materials. Whereas long time ago, Peierls (1935) and Landau's (1937) theoretical work demonstrated that any one- and two-dimensional materials could not exist in any finite temperature environment. Then, two basic issues became a central concern for many researchers: How can stable low-D materials exist? What kind of low-D materials are stable? Here, we establish an energy stability criterion for low-D materials, which seeks to provide a clear answer to these questions. For a certain kind of element, the stability of its specific low-D structure is determined by several derivatives of its interatomic potential. This atomistic-based approach is then applied to study any straight/planar, low-D, equal-bond-length elemental materials. We found that 1-D monatomic chains, 2-D honeycomb lattices, square lattices, and triangular lattices are the only four permissible structures, and the stability of these structures can only be understood by assuming multi-body interatomic potentials. Using this approach, the stable existence of graphene, silicene and germanene can be explained.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mbarki, Mohammed; Touzani, Rachid St.; Rehorn, Christian W.G.

The new ternary transition metal-rich borides Ta{sub 2}OsB{sub 2} and TaRuB have been successfully synthesized by arc-melting the elements in a water-cooled crucible under an argon atmosphere. The crystal structures of both compounds were solved by single-crystal X-ray diffraction and their metal compositions were confirmed by EDX analysis. It was found that Ta{sub 2}OsB{sub 2} and TaRuB crystallize in the tetragonal Nb{sub 2}OsB{sub 2} (space group P4/mnc, no. 128) and the orthorhombic NbRuB (space group Pmma, no. 51) structure types with lattice parameters a=5.878(2) Å, c=6.857(2) Å and a=10.806(2) Å, b=3.196(1) Å, c=6.312(2) Å, respectively. Furthermore, crystallographic, electronic and bondingmore » characteristics have been studied by density functional theory (DFT). Electronic structure relaxation has confirmed the crystallographic parameters while COHP bonding analysis indicates that B{sub 2}-dummbells are the strongest bonds in both compounds. Moreover, the formation of osmium dumbbells in Ta{sub 2}OsB{sub 2} through a Peierls distortion along the c-axis, is found to be the origin of superstructure formation. Magnetic susceptibility measurements reveal that the two phases are Pauli paramagnets, thus confirming the theoretical DOS prediction of metallic character. Also hints of superconductivity are found in the two phases, however lack of single phase samples has prevented confirmation. Furthermore, the thermodynamic stability of the two modifications of AMB (A=Nb, Ta; M =Ru, Os) are studied using DFT, as new possible phases containing either B{sub 4}- or B{sub 2}-units are predicted, the former being the most thermodynamically stable modification. - Graphical abstract: The two new ternary tantalum borides, Ta{sub 2}OsB{sub 2} and TaRuB, have been discovered. Their crystal structures contain boron dumbbells, which are the strongest bonds. Peirls distortion is found responsible for Os{sub 2}-dumbbells formation in Ta{sub 2}OsB{sub 2}. Ta{sub 2}OsB{sub 2} and TaRuB are Pauli paramagnet and potential superconductors. - Highlights: • Two new ternary tantalum borides, Ta{sub 2}OsB{sub 2} and TaRuB, discovered. • Boron dumbbells are the strongest bonds in Ta{sub 2}OsB{sub 2} and TaRuB. • Peierls distortion responsible for Os{sub 2}-dumbbells formation in Ta{sub 2}OsB{sub 2.} • Ta{sub 2}OsB{sub 2} and TaRuB are Pauli paramagnet. • Ta{sub 2}OsB{sub 2} and TaRuB contain pseudogaps and are potential superconductors.« less

Kohn Anomaly and Phase Stability in Group VB Transition Metals

DOE PAGES

Landa, Alexander; Soderlind, Per; Naumov, Ivan; ...

2018-03-26

In the periodic table, only a few pure metals exhibit lattice or magnetic instabilities associated with Fermi surface nesting, the classical examples being α-U and Cr. Whereas α-U displays a strong Kohn anomaly in the phonon spectrum that ultimately leads to the formation of charge density waves (CDWs), Cr is known for its nesting-induced spin density waves (SDWs). Recently, it has become clear that a pronounced Kohn anomaly and the corresponding softening in the elastic constants is also the key factor that controls structural transformations and mechanical properties in compressed group VB metals—materials with relatively high superconducting critical temperatures. Thismore » article reviews the current understanding of the structural and mechanical behavior of these metals under pressure with an introduction to the concept of the Kohn anomaly and how it is related to the important concept of Peierls instability. We review both experimental and theoretical results showing different manifestations of the Kohn anomaly in the transverse acoustic phonon mode TA (ξ00) in V, Nb, and Ta. Specifically, in V the anomaly triggers a structural transition to a rhombohedral phase, whereas in Nb and Ta it leads to an anomalous reduction in yield strength.« less

Structure, dynamics and bifurcations of discrete solitons in trapped ion crystals

NASA Astrophysics Data System (ADS)

Landa, H.; Reznik, B.; Brox, J.; Mielenz, M.; Schaetz, T.

2013-09-01

We study discrete solitons (kinks) accessible in the state-of-the-art trapped ion experiments, considering zigzag crystals and quasi-three-dimensional configurations, both theoretically and experimentally. We first extend the theoretical understanding of different phenomena predicted and recently experimentally observed in the structure and dynamics of these topological excitations. Employing tools from topological degree theory, we analyze bifurcations of crystal configurations in dependence on the trapping parameters, and investigate the formation of kink configurations and the transformations of kinks between different structures. This allows us to accurately define and calculate the effective potential experienced by solitons within the Wigner crystal, and study how this (so-called Peierls-Nabarro) potential gets modified to a non-periodic globally trapping potential in certain parameter regimes. The kinks' rest mass (energy) and spectrum of modes are computed and the dynamics of linear and nonlinear kink oscillations are analyzed. We also present novel, experimentally observed, configurations of kinks incorporating a large-mass defect realized by an embedded molecular ion, and of pairs of interacting kinks stable for long times, offering the perspective for exploring and exploiting complex collective nonlinear excitations, controllable on the quantum level.

Kohn Anomaly and Phase Stability in Group VB Transition Metals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Landa, Alexander; Soderlind, Per; Naumov, Ivan

In the periodic table, only a few pure metals exhibit lattice or magnetic instabilities associated with Fermi surface nesting, the classical examples being α-U and Cr. Whereas α-U displays a strong Kohn anomaly in the phonon spectrum that ultimately leads to the formation of charge density waves (CDWs), Cr is known for its nesting-induced spin density waves (SDWs). Recently, it has become clear that a pronounced Kohn anomaly and the corresponding softening in the elastic constants is also the key factor that controls structural transformations and mechanical properties in compressed group VB metals—materials with relatively high superconducting critical temperatures. Thismore » article reviews the current understanding of the structural and mechanical behavior of these metals under pressure with an introduction to the concept of the Kohn anomaly and how it is related to the important concept of Peierls instability. We review both experimental and theoretical results showing different manifestations of the Kohn anomaly in the transverse acoustic phonon mode TA (ξ00) in V, Nb, and Ta. Specifically, in V the anomaly triggers a structural transition to a rhombohedral phase, whereas in Nb and Ta it leads to an anomalous reduction in yield strength.« less

Optic phonon bandwidth and lattice thermal conductivity: The case of L i2X (X =O , S, Se, Te)

NASA Astrophysics Data System (ADS)

Mukhopadhyay, S.; Lindsay, L.; Parker, D. S.

2016-06-01

We examine the lattice thermal conductivities (κl) of L i2X (X =O ,S ,Se ,Te ) using a first-principles Peierls-Boltzmann transport methodology. We find low κl values ranging between 12 and 30 W m-1K-1 despite light Li atoms, a large mass difference between constituent atoms, and tightly bunched acoustic branches, all features that give high κl in other materials including BeSe (630 W m-1K-1 ), BeTe (370 W m-1K-1 ), and cubic BAs (3170 W m-1K-1 ). Together these results suggest a missing ingredient in the basic guidelines commonly used to understand and predict κl. Unlike typical simple systems (e.g., Si, GaAs, SiC), the dominant resistance to heat-carrying acoustic phonons in L i2Se and L i2Te comes from interactions of these modes with two optic phonons. These interactions require significant bandwidth and dispersion of the optic branches, both present in L i2X materials. These considerations are important for the discovery and design of new materials for thermal management applications and give a more comprehensive understanding of thermal transport in crystalline solids.

Peculiar atomic dynamics in liquid GeTe with asymmetrical bonding: Observation by inelastic x-ray scattering

NASA Astrophysics Data System (ADS)

Inui, M.; Koura, A.; Kajihara, Y.; Hosokawa, S.; Chiba, A.; Kimura, K.; Shimojo, F.; Tsutsui, S.; Baron, A. Q. R.

2018-05-01

Collective dynamics in liquid GeTe was investigated by inelastic x-ray scattering at 2 ≤Q ≤31 nm-1 . The dynamic structure factor shows clear inelastic excitations. The excitation energies at low Q disperse with increasing Q , consistent with the behavior of a longitudinal-acoustic excitation. The dispersion curve has a flat-topped region around the pseudo-Brillouin-zone boundary, similar to what is observed in liquid Bi [Inui et al., Phys. Rev. B 92, 054206 (2015), 10.1103/PhysRevB.92.054206]. The dynamic structure factor shows a low-frequency excitation, and its coupling with the longitudinal-acoustic mode plays an important role for a flat-topped dispersion. From these results, it is inferred that atomic dynamics in liquid GeTe is strongly affected by a Peierls distortion similar to liquid Bi. By comparing the momentum transfer dependence of the excitation energy and quasielastic linewidth to partial structure factors obtained by our own ab initio molecular dynamics simulation for liquid GeTe, the quasielastic and inelastic components were found to be correlated with Te-Te and Ge-(Ge,Te) partial structure factors, respectively.

Compression-Driven Enhancement of Electronic Correlations in Simple Alkali Metals

NASA Astrophysics Data System (ADS)

Fabbris, Gilberto; Lim, Jinhyuk; Veiga, Larissa; Haskel, Daniel; Schilling, James

2015-03-01

Alkali metals are the best realization of the nearly free electron model. This scenario appears to change dramatically as the alkalis are subjected to extreme pressure, leading to unexpected properties such as the departure from metallic behavior in Li and Na, and the occurrence of remarkable low-symmetry crystal structures in all alkalis. Although the mechanism behind these phase transitions is currently under debate, these are believed to be electronically driven. In this study the high-pressure electronic and structural ground state of Rb and Cs was investigated through low temperature XANES and XRD measurements combined with ab initio calculations. The results indicate that the pressure-induced localization of the conduction band triggers a Peierls-like mechanism, inducing the low symmetry phases. This localization process is evident by the pressure-driven increase in the number of d electrons, which takes place through strong spd hybridization. These experimental results indicate that compression turns the heavy alkali metals into strongly correlated electron systems. Work at Argonne was supported by DOE No. DE-AC02-06CH11357. Research at Washington University was supported by NSF DMR-1104742 and CDAC/DOE/NNSA DE-FC52-08NA28554.

Magnetically driven metal-insulator transition in NaOsO3

NASA Astrophysics Data System (ADS)

Calder, Stuart

2013-03-01

The metal-insulator transition (MIT) is one of the most dramatic manifestations of electron correlations in materials, enjoying interest both for its fundamental nature and technological application. Various mechanisms producing MITs have been extensively considered over the years, including the Mott (electron localization via Coulomb repulsion), Anderson (localization via disorder) and Peierls (localization via distortion of a periodic one-dimensional lattice). One additional route to a MIT proposed by Slater in 1951, in which long-range magnetic order in a three dimensional system drives the MIT, has received relatively little attention, particularly from an experimental viewpoint. Using neutron and x-ray scattering we have shown that the MIT in NaOsO3 is coincident with the onset of long-range commensurate magnetic order at 410 K. Whilst candidate materials have been suggested, our experimental methodology allows the first definitive demonstration of the long predicted Slater MIT. We discuss our results in light of recent work on other 5d systems that contrastingly have been predicted to host a Mott spin-orbit insulating state. Work was supported by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy (DOE).

Local free energies for the coarse-graining of adsorption phenomena: The interacting pair approximation

NASA Astrophysics Data System (ADS)

Pazzona, Federico G.; Pireddu, Giovanni; Gabrieli, Andrea; Pintus, Alberto M.; Demontis, Pierfranco

2018-05-01

We investigate the coarse-graining of host-guest systems under the perspective of the local distribution of pore occupancies, along with the physical meaning and actual computability of the coarse-interaction terms. We show that the widely accepted approach, in which the contributions to the free energy given by the molecules located in two neighboring pores are estimated through Monte Carlo simulations where the two pores are kept separated from the rest of the system, leads to inaccurate results at high sorbate densities. In the coarse-graining strategy that we propose, which is based on the Bethe-Peierls approximation, density-independent interaction terms are instead computed according to local effective potentials that take into account the correlations between the pore pair and its surroundings by means of mean-field correction terms without the need for simulating the pore pair separately. Use of the interaction parameters obtained this way allows the coarse-grained system to reproduce more closely the equilibrium properties of the original one. Results are shown for lattice-gases where the local free energy can be computed exactly and for a system of Lennard-Jones particles under the effect of a static confining field.

Coarse gaining of molecular crystals: limitations imposed by molecular flexibility

NASA Astrophysics Data System (ADS)

Picu, Catalin; Pal, Anirban

Molecular crystals include molecular electronics, energetic materials, pharmaceuticals and some food components. In many of these applications the small scale mechanical behavior of the crystal is important such as for example in energetic materials where detonation is induced by the formation of hot spots which are induced thermomechanically, and in pharmaceuticals where phase stability is critical for the biochemical activity of the drug. Accurate modeling of these processes requires resolving the atomistic scale details of the material. However, the cost of these models is very large due to the complexity of the molecules forming the crystal, and some form of coarse graning is necessary. In this study we identify the limitations imposed by the need to accurately capture molecular flexibility on the development of coarse grained models for the energetic molecular crystal RDX. We define guidelines for the definition of coarse grained models that target elastic and plastic crystal scale properties such as elastic constants, thermal expansion, compressibility, the critical stress for the motion of dislocations (Peierls stress) and the stacking fault energy This work was supported by the ARO through Grant W911NF-09-1-0330 and AFRL through Grant FA8651-16-1-0004.

Predicted Realization of Cubic Dirac Fermion in Quasi-One-Dimensional Transition-Metal Monochalcogenides

NASA Astrophysics Data System (ADS)

Liu, Qihang; Zunger, Alex

2017-04-01

We show that the previously predicted "cubic Dirac fermion," composed of six conventional Weyl fermions including three with left-handed and three with right-handed chirality, is realized in a specific, stable solid state system that has been made years ago, but was not appreciated as a "cubically dispersed Dirac semimetal" (CDSM). We identify the crystal symmetry constraints and find the space group P 63/m as one of the two that can support a CDSM, of which the characteristic band crossing has linear dispersion along the principle axis but cubic dispersion in the plane perpendicular to it. We then conduct a material search using density functional theory, identifying a group of quasi-one-dimensional molybdenum monochalcogenide compounds AI(MoXVI)3 (AI=Na , K, Rb, In, Tl; XVI=S , Se, Te) as ideal CDSM candidates. Studying the stability of the A (MoX) 3 family reveals a few candidates such as Rb (MoTe) 3 and Tl (MoTe) 3 that are predicted to be resilient to Peierls distortion, thus retaining the metallic character. Furthermore, the combination of one dimensionality and metallic nature in this family provides a platform for unusual optical signature—polarization-dependent metallic vs insulating response.

The optical gap in VO2 insulating phases is dominated by Coulomb repulsion

NASA Astrophysics Data System (ADS)

Hendriks, Christopher; Walter, Eric; Krakauer, Henry; Huffman, Tyler; Qazilbash, Mumtaz

Under doping, tensile strain or heating, vanadium dioxide (VO2) transforms from an insulating monoclinic (M1) to a metallic rutile (R) phase, progressing through intermediate insulating triclinic (T) and magnetic (M2) phases. Broadband optical spectroscopy data have been obtained on the T and M2 phases in the same sample. While only half the V atoms are dimerized in M2 compared to M1 and T, the measured optical gap is essentially unaltered by the first-order structural phase transition between them. Moreover, the optical interband features in the T and M2 phases are remarkably similar to those previously observed in the well-studied M1 phase. This shows that the electronic structure is insensitive to the lattice structure. Our ab-initio HSE optical conductivity calculations on the insulating phases of VO2 are in excellent agreement with the experimental measurements. We will discuss the choice of α, the fraction of exact exchange. As the energy gap is insensitive to the different lattice structures of the three insulating phases, we rule out Peierls effects as the dominant contributor to the opening of the gap. Rather, the energy gap arises from intra-atomic Coulomb correlations. Supported by ONR.

Role Of Impurities On Deformation Of HCP Crystal: A Multi-Scale Approach

NASA Astrophysics Data System (ADS)

Bhatia, Mehul Anoopkumar

Commercially pure (CP) and extra low interstitial (ELI) grade Ti-alloys present excellent corrosion resistance, lightweight, and formability making them attractive materials for expanded use in transportation and medical applications. However, the strength and toughness of CP titanium are affected by relatively small variations in their impurity/solute content (IC), e.g., O, Al, and V. This increase in strength is due to the fact that the solute either increases the critical stress required for the prismatic slip systems ({10- 10}) or activates another slip system ((0001), {10-11}). In particular, solute additions such as O can effectively strengthen the alloy but with an attendant loss in ductility by changing the behavior from wavy (cross slip) to planar nature. In order to understand the underlying behavior of strengthening by solutes, it is important to understand the atomic scale mechanism. This dissertation aims to address this knowledge gap through a synergistic combination of density functional theory (DFT) and molecular dynamics. Further, due to the long-range strain fields of the dislocations and the periodicity of the DFT simulation cells, it is difficult to apply ab initio simulations to study the dislocation core structure. To alleviate this issue we developed a multiscale quantum mechanics/molecular mechanics approach (QM/MM) to study the dislocation core. We use the developed QM/MM method to study the pipe diffusion along a prismatic edge dislocation core. Complementary to the atomistic simulations, the Semi-discrete Variational Peierls-Nabarro model (SVPN) was also used to analyze the dislocation core structure and mobility. The chemical interaction between the solute/impurity and the dislocation core is captured by the so-called generalized stacking fault energy (GSFE) surface which was determined from DFT-VASP calculations. By taking the chemical interaction into consideration the SVPN model can predict the dislocation core structure and mobility in the presence and absence of the solute/impurity and thus reveal the effect of impurity/solute on the softening/hardening behavior in alpha-Ti. Finally, to study the interaction of the dislocation core with other planar defects such as grain boundaries (GB), we develop an automated method to theoretically generate GBs in HCP type materials.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brito, W. H.; Aguiar, M. C. O.; Haule, K.

In this study we present a comparative investigation of the electronic structures of NbO 2 and VO 2 obtained within a combination of density functional theory and cluster-dynamical mean-field theory calculations. We investigate the role of dynamic electronic correlations on the electronic structure of the metallic and insulating phases of NbO 2 and VO 2, with a focus on the mechanism responsible for the gap opening in the insulating phases. For the rutile metallic phases of both oxides, we obtain that electronic correlations lead to a strong renormalization of the t 2g subbands, as well as the emergence of incoherentmore » Hubbard subbands, signaling that electronic correlations are also important in the metallic phase of NbO 2. Interestingly, we find that nonlocal dynamic correlations do play a role in the gap formation of the [body-centered-tetragonal (bct)] insulating phase of NbO 2, by a similar physical mechanism as that recently proposed by us in the case of the monoclinic (M 1) dimerized phase of VO 2. Finally, although the effect of nonlocal dynamic correlations in the gap opening of bct phase is less important than in the (M 1 and M 2) monoclinic phases of VO 2, their presence indicates that the former is not a purely Peierls-type insulator, as it was recently proposed.« less

Thermal conductivity of graphene mediated by strain and size

DOE PAGES

Kuang, Youdi; Shi, Sanqiang; Wang, Xinjiang; ...

2016-06-09

Based on first-principles calculations and full iterative solution of the linearized Boltzmann–Peierls transport equation for phonons, we systematically investigate effects of strain, size and temperature on the thermal conductivity k of suspended graphene. The calculated size-dependent and temperature-dependent k for finite samples agree well with experimental data. The results show that, contrast to the convergent room-temperature k = 5450 W/m-K of unstrained graphene at a sample size ~8 cm, k of strained graphene diverges with increasing the sample size even at high temperature. Out-of-plane acoustic phonons are responsible for the significant size effect in unstrained and strained graphene due tomore » their ultralong mean free path and acoustic phonons with wavelength smaller than 10 nm contribute 80% to the intrinsic room temperature k of unstrained graphene. Tensile strain hardens the flexural modes and increases their lifetimes, causing interesting dependence of k on sample size and strain due to the competition between boundary scattering and intrinsic phonon–phonon scattering. k of graphene can be tuned within a large range by strain for the size larger than 500 μm. These findings shed light on the nature of thermal transport in two-dimensional materials and may guide predicting and engineering k of graphene by varying strain and size.« less

Predicted Realization of Cubic Dirac Fermion in Quasi-One-Dimensional Transition-Metal Monochalcogenides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Qihang; Zunger, Alex

We show that the previously predicted “cubic Dirac fermion,” composed of six conventional Weyl fermions including three with left-handed and three with right-handed chirality, is realized in a specific, stable solid state system that has been made years ago, but was not appreciated as a “cubically dispersed Dirac semimetal” (CDSM). We identify the crystal symmetry constraints and find the space group P6 3/m as one of the two that can support a CDSM, of which the characteristic band crossing has linear dispersion along the principle axis but cubic dispersion in the plane perpendicular to it. We then conduct a materialmore » search using density functional theory, identifying a group of quasi-one-dimensional molybdenum monochalcogenide compounds A I(MoX VI) 3 (AI = Na, K, Rb, In, Tl; X VI = S , Se, Te) as ideal CDSM candidates. Studying the stability of the A ( MoX ) 3 family reveals a few candidates such as Rb(MoTe) 3 and Tl(MoTe) 3 that are predicted to be resilient to Peierls distortion, thus retaining the metallic character. Furthermore, the combination of one dimensionality and metallic nature in this family provides a platform for unusual optical signature—polarization-dependent metallic vs insulating response.« less

Micromechanical properties of single crystals and polycrystals of pure α-titanium: anisotropy of microhardness, size effect, effect of the temperature (77-300 K)

NASA Astrophysics Data System (ADS)

Lubenets, S. V.; Rusakova, A. V.; Fomenko, L. S.; Moskalenko, V. A.

2018-01-01

The anisotropy of microhardness of pure α-Ti single crystals, indentation size effect in single-crystal, course grained (CG) pure and nanocrystalline (NC) VT1-0 titanium, as well as the temperature dependences of the microhardness of single-crystal and CG Ti in the temperature range 77-300 K were studied. The minimum value of hardness was obtained when indenting into the basal plane (0001). The indentation size effect (ISE) was clearly observed in the indentation of soft high-purity single-crystal iodide titanium while it was the least pronounced in a sample of nanocrystalline VT1-0 titanium. It has been demonstrated that the ISE can be described within the model of geometrically necessary dislocations (GND), which follows from the theory of strain gradient plasticity. The true hardness and others parameters of the GND model were determined for all materials. The temperature dependence of the microhardness is in agreement with the idea of the governing role of Peierls relief in the dislocation thermally-activated plastic deformation of pure titanium as has been earlier established and justified in macroscopic tensile investigations at low temperatures. The activation energy and activation volume of dislocation motion in the strained region under the indenter were estimated.

Analysis of fcc metals fracture behaviour: Fracture behaviour of fcc metals: brittle/ductile behaviour criteria : with ab-initio, embedded atom and pseudopotential parameterization for Au, Ir and Al. analysis for Au, Ir and Al.

NASA Astrophysics Data System (ADS)

Gornostyrev, Yu. N.; Katsnelson, M. I.; Mryasov, Oleg N.; Freeman, A. J.; Trefilov, M. V.

1998-03-01

Theoretical analysis of the fracture behaviour of fcc Au, Ir and Al have been performed within various brittle/ductile criteria (BDC) with ab-initio, embedded atom (EAM), and pseudopotential parameterizations. We systematically examined several important aspects of the fracture behaviour: (i) dislocation structure, (ii) energetics of the cleavage decohesion and (iii) character of the interatomic interactions. Unit dislocation structures were analyzed within a two dimensional generalization of the Peierls-Nabarro model with restoring forces determined from ab-initio total energy calculations and found to be split with well defined highly mobile partials for all considered metals. We find from ab-initio and pseudopotential that in contrast with most of fcc metals, cleavage decohesion curve for Al appreciably differs from UBER relation. Finally, using ab-initio, EAM and pseudopotential parameterizations, we demonstrate that (i) Au (as a typical example of a ductile metal) is well described within existing BDC's, (ii) anomalous cleavage-like crack propagation of Ir is driven predominantly by it's high elastic modulus and (iii) Al is not described within BDC due to it's long-range interatomic interactions (and hence requires adjustments of the brittle/ductile criteria).

Electronic structure of charge-density-wave state in quasi-2D KMo6O17 purple bronze characterized by angle resolved photoemission spectroscopy

NASA Astrophysics Data System (ADS)

Valbuena, M. A.; Avila, J.; Drouard, S.; Guyot, H.; Asensio, M. C.

2006-01-01

We report on an angle-resolved-photoemission spectroscopy (ARPES) investigation of layered quasi-two dimensional (2D) Molybdenum purple bronze KMo6O17 in order to study and characterizes the transition to a charge-density-wave (CDW) state. We have performed photoemission temperature dependent measurements cooling down from room temperature (RT) to 32 K, well below the Peierls transition for this material, with CDW transition temperature Tc =110 K. The spectra have been taken at a selected kF point of the Fermi surface (FS) that satisfies the nesting condition of the FS, looking for the characteristic pseudo-gap opening in this kind of materials. The pseudogap has been estimated and it result to be in agreement with our previous works. The shift to lower binding energy of crossing Fermi level ARPES feature have been also confirmed and studied as a function of temperature, showing a rough like BCS behaviour. Finally we have also focused on ARPES measurements along ΓM¯ high symmetry direction for both room and low temperature states finding some insight for ‘shadow’ or back folded bands indicating the new periodicity of real lattice after the CDW lattice distortion.

Thermal conductivity of hexagonal Si, Ge, and Si1-xGex alloys from first-principles

NASA Astrophysics Data System (ADS)

Gu, Xiaokun; Zhao, C. Y.

2018-05-01

Hexagonal Si and Ge with a lonsdaleite crystal structure are allotropes of silicon and germanium that have recently been synthesized. These materials as well as their alloys are promising candidates for novel applications in optoelectronics. In this paper, we systematically study the phonon transport and thermal conductivity of hexagonal Si, Ge, and their alloys by using the first-principle-based Peierls-Boltzmann transport equation approach. Both three-phonon and four-phonon scatterings are taken into account in the calculations as the phonon scattering mechanisms. The thermal conductivity anisotropy of these materials is identified. While the thermal conductivity parallel to the hexagonal plane for hexagonal Si and Ge is found to be larger than that perpendicular to the hexagonal plane, alloying effectively tunes the thermal conductivity anisotropy by suppressing the thermal conductivity contributions from the middle-frequency phonons. The importance of four-phonon scatterings is assessed by comparing the results with the calculations without including four-phonon scatterings. We find that four-phonon scatterings cannot be ignored in hexagonal Si and Ge as the thermal conductivity would be overestimated by around 10% (40%) at 300 K (900) K. In addition, the phonon mean free path distribution of hexagonal Si, Ge, and their alloys is also discussed.

A minimal model for the structural energetics of VO2

NASA Astrophysics Data System (ADS)

Kim, Chanul; Marianetti, Chris; The Marianetti Group Team

Resolving the structural, magnetic, and electronic structure of VO2 from the first-principles of quantum mechanics is still a forefront problem despite decades of attention. Hybrid functionals have been shown to qualitatively ruin the structural energetics. While density functional theory (DFT) combined with cluster extensions of dynamical mean-field theory (DMFT) have demonstrated promising results in terms of the electronic properties, structural phase stability has not yet been addressed. In order to capture the basic physics of the structural transition, we propose a minimal model of VO2 based on the one dimensional Peierls-Hubbard model and parameterize this based on DFT calculations of VO2. The total energy versus dimerization in the minimal mode is then solved numerically exactly using density matrix renormalization group (DMRG) and compared to the Hartree-Fock solution. We demonstrate that the Hartree-Fock solution exhibits the same pathologies as DFT+U, and spin density functional theory for that matter, while the DMRG solution is consistent with experimental observation. Our results demonstrate the critical role of non-locality in the total energy, and this will need to be accounted for to obtain a complete description of VO2 from first-principles. The authors acknowledge support from FAME, one of six centers of STARnet, a Semiconductor Research Corporation program sponsored by MARCO and DARPA.

Optic phonon bandwidth and lattice thermal conductivity: The case of L i 2 X ( X = O , S, Se, Te)

DOE PAGES

Mukhopadhyay, S.; Lindsay, L.; Parker, D. S.

2016-06-07

Here, we examine the lattice thermal conductivities ( l) of Li 2X (X=O, S, Se, Te) using a first-principles Peierls-Boltzmann transport methodology. We find low l values ranging between 12 and 30 W/m-K despite light Li atoms, a large mass difference between constituent atoms and tightly bunched acoustic branches, all features that give high l in other materials including BeSe (630 W/m -1K -1), BeTe (370 W/m -1K -1) and cubic BAs (3150 W/m -1K -1). Together these results suggest a missing ingredient in the basic guidelines commonly used to understand and predict l. Unlike typical simple systems (e.g., Si,more » GaAs, SiC), the dominant resistance to heat-carrying acoustic phonons in Li 2Se and Li 2Te comes from interactions of these modes with two optic phonons. These interactions require significant bandwidth and dispersion of the optic branches, both present in Li 2X materials. Finally, these considerations are important for the discovery and design of new materials for thermal management applications, and give a more comprehensive understanding of thermal transport in crystalline solids.« less

Nonlocal electron-phonon coupling in the pentacene crystal: Beyond the Γ-point approximation

NASA Astrophysics Data System (ADS)

Yi, Yuanping; Coropceanu, Veaceslav; Brédas, Jean-Luc

2012-10-01

There is currently increasing interest in understanding the impact of the nonlocal (Peierls-type) electron-phonon mechanism on charge transport in organic molecular semiconductors. Most estimates of the non-local coupling constants reported in the literature are based on the Γ-point phonon modes. Here, the influence of phonon modes spanning the entire Brillouin zone (phonon dispersion) on the nonlocal electron-phonon couplings is investigated for the pentacene crystal. The phonon modes are obtained by using a supercell approach. The results underline that the overall nonlocal couplings are substantially underestimated by calculations taking sole account of the phonons at the Γ point of the unit cell. The variance of the transfer integrals based on Γ-point normal-mode calculations at room temperature is underestimated in some cases by 40% for herringbone-type dimers and by over 80% for cofacial dimers. Our calculations show that the overall coupling is somewhat larger for holes than for electrons. The results also suggest that the interactions of charge carriers (both electrons and holes) with acoustic and optical phonons are comparable. Therefore, an adequate description of the charge-transport properties in pentacene and similar systems requires that these two electron-phonon coupling mechanisms be treated on the same footing.

Metallization of vanadium dioxide driven by large phonon entropy

DOE PAGES

Budai, John D.; Hong, Jiawang; Manley, Michael E.; ...

2014-11-10

Phase competition underlies many remarkable and technologically important phenomena in transition-metal oxides. Vanadium dioxide exhibits a first-order metal-insulator transition (MIT) near room temperature, where conductivity is suppressed and the lattice changes from tetragonal to monoclinic on cooling. Ongoing attempts to explain this coupled structural and electronic transition begin with two classic starting points: a Peierls MIT driven by instabilities in electron-lattice dynamics versus a Mott MIT where strong electron-electron correlations drive charge localization1-10. A key-missing piece of the VO2 puzzle is the role of lattice vibrations. Moreover, a comprehensive thermodynamic treatment must integrate both entropic and energetic aspects of themore » transition. Our measurements establish that the entropy driving the MIT is dominated by strongly anharmonic phonons rather than electronic contributions, and provide a direct determination of phonon dispersions. Our calculations identify softer bonding as the origin of the large vibrational entropy stabilizing the metallic rutile phase. They further reveal how a balance between higher entropy in the metal and orbital-driven lower energy in the insulator fully describes the thermodynamic forces controlling the MIT. This study illustrates the critical role of anharmonic lattice dynamics in metal-oxide phase competition, and provides guidance for the predictive design of new materials.« less

Flexible transparent and free-standing silicon nanowires paper.

PubMed

Pang, Chunlei; Cui, Hao; Yang, Guowei; Wang, Chengxin

2013-10-09

If the flexible transparent and free-standing paper-like materials that would be expected to meet emerging technological demands, such as components of transparent electrical batteries, flexible solar cells, bendable electronics, paper displays, wearable computers, and so on, could be achieved in silicon, it is no doubt that the traditional semiconductor materials would be rejuvenated. Bulk silicon cannot provide a solution because it usually exhibits brittleness at below their melting point temperature due to high Peierls stress. Fortunately, when the silicon's size goes down to nanoscale, it possesses the ultralarge straining ability, which results in the possibility to design flexible transparent and self-standing silicon nanowires paper (FTS-SiNWsP). However, realization of the FTS-SiNWsP is still a challenging task due largely to the subtlety in the preparation of a unique interlocking alignment with free-catalyst controllable growth. Herein, we present a simple synthetic strategy by gas flow directed assembly of a unique interlocking alignment of the Si nanowires (SiNWs) to produce, for the first time, the FTS-SiNWsP, which consisted of interconnected SiNWs with the diameter of ~10 nm via simply free-catalyst thermal evaporation in a vertical high-frequency induction furnace. This approach opens up the possibility for creating various flexible transparent functional devices based on the FTS-SiNWsP.

Spin density waves predicted in zigzag puckered phosphorene, arsenene and antimonene nanoribbons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Xiaohua; Zhang, Xiaoli; Wang, Xianlong

2016-04-15

The pursuit of controlled magnetism in semiconductors has been a persisting goal in condensed matter physics. Recently, Vene (phosphorene, arsenene and antimonene) has been predicted as a new class of 2D-semiconductor with suitable band gap and high carrier mobility. In this work, we investigate the edge magnetism in zigzag puckered Vene nanoribbons (ZVNRs) based on the density functional theory. The band structures of ZVNRs show half-filled bands crossing the Fermi level at the midpoint of reciprocal lattice vectors, indicating a strong Peierls instability. To remove this instability, we consider two different mechanisms, namely, spin density wave (SDW) caused by electron-electronmore » interaction and charge density wave (CDW) caused by electron-phonon coupling. We have found that an antiferromagnetic Mott-insulating state defined by SDW is the ground state of ZVNRs. In particular, SDW in ZVNRs displays several surprising characteristics:1) comparing with other nanoribbon systems, their magnetic moments are antiparallelly arranged at each zigzag edge and almost independent on the width of nanoribbons; 2) comparing with other SDW systems, its magnetic moments and band gap of SDW are unexpectedly large, indicating a higher SDW transition temperature in ZVNRs; 3) SDW can be effectively modified by strains and charge doping, which indicates that ZVNRs have bright prospects in nanoelectronic device.« less

Dynamical control of electron-phonon interactions with high-frequency light

NASA Astrophysics Data System (ADS)

Dutreix, C.; Katsnelson, M. I.

2017-01-01

This work addresses the one-dimensional problem of Bloch electrons when they are rapidly driven by a homogeneous time-periodic light and linearly coupled to vibrational modes. Starting from a generic time-periodic electron-phonon Hamiltonian, we derive a time-independent effective Hamiltonian that describes the stroboscopic dynamics up to the third order in the high-frequency limit. This yields nonequilibrium corrections to the electron-phonon coupling that are controllable dynamically via the driving strength. This shows in particular that local Holstein interactions in equilibrium are corrected by antisymmetric Peierls interactions out of equilibrium, as well as by phonon-assisted hopping processes that make the dynamical Wannier-Stark localization of Bloch electrons impossible. Subsequently, we revisit the Holstein polaron problem out of equilibrium in terms of effective Green's functions, and specify explicitly how the binding energy and effective mass of the polaron can be controlled dynamically. These tunable properties are reported within the weak- and strong-coupling regimes since both can be visited within the same material when varying the driving strength. This work provides some insight into controllable microscopic mechanisms that may be involved during the multicycle laser irradiations of organic molecular crystals in ultrafast pump-probe experiments, although it should also be suitable for realizations in shaken optical lattices of ultracold atoms.

Li intercalation in graphite: A van der Waals density-functional study

NASA Astrophysics Data System (ADS)

Hazrati, E.; de Wijs, G. A.; Brocks, G.

2014-10-01

Modeling layered intercalation compounds from first principles poses a problem, as many of their properties are determined by a subtle balance between van der Waals interactions and chemical or Madelung terms, and a good description of van der Waals interactions is often lacking. Using van der Waals density functionals we study the structures, phonons and energetics of the archetype layered intercalation compound Li-graphite. Intercalation of Li in graphite leads to stable systems with calculated intercalation energies of -0.2 to -0.3 eV/Li atom, (referred to bulk graphite and Li metal). The fully loaded stage 1 and stage 2 compounds LiC6 and Li1 /2C6 are stable, corresponding to two-dimensional √{3 }×√{3 } lattices of Li atoms intercalated between two graphene planes. Stage N >2 structures are unstable compared to dilute stage 2 compounds with the same concentration. At elevated temperatures dilute stage 2 compounds easily become disordered, but the structure of Li3 /16C6 is relatively stable, corresponding to a √{7 }×√{7 } in-plane packing of Li atoms. First-principles calculations, along with a Bethe-Peierls model of finite temperature effects, allow for a microscopic description of the observed voltage profiles.

Formal Valence, 3 d Occupation, and Charge Ordering Transitions

NASA Astrophysics Data System (ADS)

Pickett, Warren

2014-03-01

The metal-insulator transition (MIT), discovered by Verwey in the late 1930s, has been thought to be one of the best understood of MITs, the other ones being named after Wigner, Peierls, Mott, and Anderson. Continuing work on these transitions finds in some cases less and less charge to order, raising the fundamental question of just where the entropy is coming from, and just what is ordering. To provide insight into the mechanism of charge-ordering transitions, which conventionally are pictured as a disproportionation, I will (1) review and reconsider the charge state (or oxidation number) picture itself, (2) introduce new theoretical results for the rare earth nickelates (viz. YNiO3), the putative charge ordering compound AgNiO2, and the dual charge state insulator AgO, and (3) analyze cationic occupations of actual (not formal) charge, and work to reconcile the conundrums that arise. Several of the clearest cases of charge ordering transitions involve no disproportion; moreover, the experimental data used to support charge ordering can be accounted for within density functional based calculations that contain no charge transfer The challenge of modeling charge ordering transitions with model Hamiltonians will be discussed. Acknowledgment: Y. Quan, V. Pardo. Supported by NSF award DMR-1207622-0.

Predicted Realization of Cubic Dirac Fermion in Quasi-One-Dimensional Transition-Metal Monochalcogenides

DOE PAGES

Liu, Qihang; Zunger, Alex

2017-05-09

We show that the previously predicted “cubic Dirac fermion,” composed of six conventional Weyl fermions including three with left-handed and three with right-handed chirality, is realized in a specific, stable solid state system that has been made years ago, but was not appreciated as a “cubically dispersed Dirac semimetal” (CDSM). We identify the crystal symmetry constraints and find the space group P6 3/m as one of the two that can support a CDSM, of which the characteristic band crossing has linear dispersion along the principle axis but cubic dispersion in the plane perpendicular to it. We then conduct a materialmore » search using density functional theory, identifying a group of quasi-one-dimensional molybdenum monochalcogenide compounds A I(MoX VI) 3 (AI = Na, K, Rb, In, Tl; X VI = S , Se, Te) as ideal CDSM candidates. Studying the stability of the A ( MoX ) 3 family reveals a few candidates such as Rb(MoTe) 3 and Tl(MoTe) 3 that are predicted to be resilient to Peierls distortion, thus retaining the metallic character. Furthermore, the combination of one dimensionality and metallic nature in this family provides a platform for unusual optical signature—polarization-dependent metallic vs insulating response.« less

Electrons and phonons in layered and monolayer vanadium pentoxide

NASA Astrophysics Data System (ADS)

Lambrecht, Walter R. L.

Vanadium pentoxide (V2O5) is a layered material with the potential for interesting new properties when made in 2D mono- or few-layer form. Its band structure is characterized by a split-off conduction band. The lowest conduction band is separated from the rest of the conduction bands by about 1 eV and consists of V-dxy orbitals, non-bonding to the oxygens by symmetry. This narrow band has dispersion essentially along the direction of chains occurring in the layer. When this band becomes half-filled by doping, spin-splitting occurs accompanied by an antiferromagnetic coupling between nearest neighbors along the chain direction. This situation is well known to occur in the so-called ladder compound NaV2O5 , which was extensively studied in the late 90s as a potential spin-Peierls or charge ordering compound. However, the monolayer form of V2O5 may allow for other ways to control the doping by gating, removing vanadyl oxygens, adsorption of alkali metals, nanoribbon formation, etc. Our calculations predict a switch from antiferromagnetic to ferromagnetic coupling for doping slightly less than half filling of the split-off band. In this talk we will discuss our recent work on the electronic band structure of both bulk and monolayer V2O5 as well as the phonons. We find that the quasi-particle self-consistent GW method strongly overestimates the band gap. Lattice polarization corrections of the screening are required because of the large LO/TO phonon frequency ratios. Excitonic effects may also be expected to be fairly large. We find that some of the vibrational modes, notably the vanadyl-oxygen bond stretch perpendicular to the layer, unexpectedly shows a strong blue shift. This is explained in terms of reduced screening affecting the long-range dipole components of the force constants. Supported by AFOSR and DOE. Work done with Churna Bhandari, Mark van Schilfgaarde and Andre Schleiffe.

The effect of crack blunting on the competition between dislocation nucleation and cleavage

NASA Astrophysics Data System (ADS)

Fischer, Lisa L.; Beltz, Glenn E.

2001-03-01

To better understand the ductile versus brittle fracture behavior of crystalline materials, attention should be directed towards physically realistic crack geometries. Currently, continuum models of ductile versus brittle behavior are typically based on the analysis of a pre-existing sharp crack in order to use analytical solutions for the stress fields around the crack tip. This paper examines the effects of crack blunting on the competition between dislocation nucleation and atomic decohesion using continuum methods. We accomplish this by assuming that the crack geometry is elliptical, which has the primary advantage that the stress fields are available in closed form. These stress field solutions are then used to calculate the thresholds for dislocation nucleation and atomic decohesion. A Peierls-type framework is used to obtain the thresholds for dislocation nucleation, in which the region of the slip plane ahead of the crack develops a distribution of slip discontinuity prior to nucleation. This slip distribution increases as the applied load is increased until an instability is reached and the governing integral equation can no longer be solved. These calculations are carried out for various crack tip geometries to ascertain the effects of crack tip blunting. The thresholds for atomic decohesion are calculated using a cohesive zone model, in which the region of the crack front develops a distribution of opening displacement prior to atomic decohesion. Again, loading of the elliptical crack tip eventually results in an instability, which marks the onset of crack advance. These calculations are carried out for various crack tip geometries. The results of these separate calculations are presented as the critical energy release rates versus the crack tip radius of curvature for a given crack length. The two threshold curves are compared simultaneously to determine which failure mode is energetically more likely at various crack tip curvatures. From these comparisons, four possible types of material fracture behavior are identified: intrinsically brittle, quasi-brittle, intrinsically ductile, and quasi-ductile. Finally, real material examples are discussed.

Dynamic electronic correlation effects in NbO 2 as compared to VO 2

DOE PAGES

Brito, W. H.; Aguiar, M. C. O.; Haule, K.; ...

2017-11-01

In this study we present a comparative investigation of the electronic structures of NbO 2 and VO 2 obtained within a combination of density functional theory and cluster-dynamical mean-field theory calculations. We investigate the role of dynamic electronic correlations on the electronic structure of the metallic and insulating phases of NbO 2 and VO 2, with a focus on the mechanism responsible for the gap opening in the insulating phases. For the rutile metallic phases of both oxides, we obtain that electronic correlations lead to a strong renormalization of the t 2g subbands, as well as the emergence of incoherentmore » Hubbard subbands, signaling that electronic correlations are also important in the metallic phase of NbO 2. Interestingly, we find that nonlocal dynamic correlations do play a role in the gap formation of the [body-centered-tetragonal (bct)] insulating phase of NbO 2, by a similar physical mechanism as that recently proposed by us in the case of the monoclinic (M 1) dimerized phase of VO 2. Finally, although the effect of nonlocal dynamic correlations in the gap opening of bct phase is less important than in the (M 1 and M 2) monoclinic phases of VO 2, their presence indicates that the former is not a purely Peierls-type insulator, as it was recently proposed.« less

The Lyttleton-Hoyle correspondence 1939-42

NASA Astrophysics Data System (ADS)

Mitton, S.

2005-12-01

Fred Hoyle started to collaborate with his older colleague Raymond Lyttleton in 1938. Hoyle's doctoral research had been in nuclear physics, and his supervisors were Rudolph Peierls and Paul Dirac. His first papers were in quantum electrodynamics. When Hoyle decided to change his research field to astronomy, Lyttleton acted as a mentor, and it was he who suggested that Hoyle should look at the physics of accretion. From late-1939, Lyttleton and Hoyle were both scientific civil servants drafted in for war work. They were in different establishments and could communicate only by the postal service. Some 70 letters from Lyttleton to Hoyle have survived, but we do not have any copies of Hoyle's correspondence. Many letters are undated, so it required detective work to assemble them in the correct sequence. The correspondence shows that Lyttleton played the senior role in determining what problems they should tackle, and in what order. Apart from the scientific content, these letters are remarkable for the sharp personal remarks Lyttleton makes of other colleagues, and particularly the Council of the Royal Astronomical Society. I make the suggestion that the poisonous and prolonged nature of the correspondence considerably influenced Hoyle's subsequent attitude to the establishment, to government-employed astronomers, and to the RAS. This was detrimental when Hoyle found, later in his career, that he would have to provide answers to these stakeholders. This research has been supported by St Edmund's College, Cambridge, UK.

Isotope scattering and phonon thermal conductivity in light atom compounds: LiH and LiF

DOE PAGES

Lindsay, Lucas R.

2016-11-08

Engineered isotope variation is a pathway toward modulating lattice thermal conductivity (κ) of a material through changes in phonon-isotope scattering. The effects of isotope variation on intrinsic thermal resistance is little explored, as varying isotopes have relatively small differences in mass and thus do not affect bulk phonon dispersions. However, for light elements isotope mass variation can be relatively large (e.g., hydrogen and deuterium). Using a first principles Peierls-Boltzmann transport equation approach the effects of isotope variance on lattice thermal transport in ultra-low-mass compound materials LiH and LiF are characterized. The isotope mass variance modifies the intrinsic thermal resistance viamore » modulation of acoustic and optic phonon frequencies, while phonon-isotope scattering from mass disorder plays only a minor role. This leads to some unusual cases where values of isotopically pure systems ( 6LiH, 7Li 2H and 6LiF) are lower than the values from their counterparts with naturally occurring isotopes and phonon-isotope scattering. However, these differences are relatively small. The effects of temperature-driven lattice expansion on phonon dispersions and calculated κ are also discussed. This work provides insight into lattice thermal conductivity modulation with mass variation and the interplay of intrinsic phonon-phonon and phonon-isotope scattering in interesting light atom systems.« less

Charge-density-wave partial gap opening in quasi-2D KMo 6O 17 purple bronze studied by angle resolved photoemission spectroscopy

NASA Astrophysics Data System (ADS)

Valbuena, M. A.; Avila, J.; Pantin, V.; Drouard, S.; Guyot, H.; Asensio, M. C.

2006-05-01

Low dimensional (LD) metallic oxides have been a subject of continuous interest in the last two decades, mainly due to the electronic instabilities that they present at low temperatures. In particular, charge density waves (CDW) instabilities associated with a strong electron-phonon interaction have been found in Molybdenum metallic oxides such as KMo 6O 17 purple bronze. We report an angle resolved photoemission (ARPES) study from room temperature (RT) to T ˜40 K well below the Peierls transition temperature for this material, with CDW transition temperature TCDW ˜120 K. We have focused on photoemission spectra along ΓM high symmetry direction as well as photoemission measurements were taken as a function of temperature at one representative kF point in the Brillouin zone in order to look for the characteristic gap opening after the phase transition. We found out a pseudogap opening and a decrease in the density of states near the Fermi energy, EF, consistent with the partial removal of the nested portions of the Fermi surface (FS) at temperature below the CDW transition. In order to elucidate possible Fermi liquid (FL) or non-Fermi liquid (NFL) behaviour we have compared the ARPES data with that one reported on quasi-1D K 0.3MoO 3 blue bronze.

Peierls-Nabarro barrier and protein loop propagation

NASA Astrophysics Data System (ADS)

Sieradzan, Adam K.; Niemi, Antti; Peng, Xubiao

2014-12-01

When a self-localized quasiparticle excitation propagates along a discrete one-dimensional lattice, it becomes subject to a dissipation that converts the kinetic energy into lattice vibrations. Eventually the kinetic energy no longer enables the excitation to cross over the minimum energy barrier between neighboring sites, and the excitation becomes localized within a lattice cell. In the case of a protein, the lattice structure consists of the Cα backbone. The self-localized quasiparticle excitation is the elemental building block of loops. It can be modeled by a kink that solves a variant of the discrete nonlinear Schrödinger equation. We study the propagation of such a kink in the case of the protein G related albumin-binding domain, using the united residue coarse-grained molecular-dynamics force field. We estimate the height of the energy barriers that the kink needs to cross over in order to propagate along the backbone lattice. We analyze how these barriers give rise to both stresses and reliefs, which control the kink movement. For this, we deform a natively folded protein structure by parallel translating the kink along the backbone away from its native position. We release the transposed kink, and we follow how it propagates along the backbone toward the native location. We observe that the dissipative forces that are exerted on the kink by the various energy barriers have a pivotal role in determining how a protein folds toward its native state.

Final Report Auto/Steel Partnership Phase II

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cady, C.M.; Chen, S.R.; Gray, G.T. III

1999-06-09

This is the final report in which effects of strain-rate, temperature, and stress-state on the yield stress and the strain hardening behavior of many common steels used in automobile construction were investigated. The yield and flow stresses were found to exhibit very high rate sensitivities for most of the steels while the hardening rates were found to be insensitive to strain rate and temperature at lower temperatures or at higher strain rates. This behavior is consistent with the observation that overcoming the intrinsic Peierls stress is shown to be the rate-controlling mechanism in these materials at low temperatures. The dependencemore » of the yield stress on temperature and strain rate was found to decrease while the strain hardening rate increased. The Mechanical Threshold Stress (MTS) model was adopted to model the stress-strain behavior of the steels. Parameters for the constitutive relations were derived for the MTS model and also for the Johnson-Cook (JC) and the Zerilli-Armstrong (ZA) models. The results of this study substantiate the applicability of these models for describing the high strain-rate deformation of these materials. The JC and ZA models, however, due to their use of a power strain hardening law were found to yield constitutive relations for the materials which are strongly dependent on the range of strains for which the models were optimized.« less

Implications for plastic flow in the deep mantle from modelling dislocations in MgSiO3 minerals.

PubMed

Carrez, Philippe; Ferré, Denise; Cordier, Patrick

2007-03-01

The dynamics of the Earth's interior is largely controlled by mantle convection, which transports radiogenic and primordial heat towards the surface. Slow stirring of the deep mantle is achieved in the solid state through high-temperature creep of rocks, which are dominated by the mineral MgSiO3 perovskite. Transformation of MgSiO3 to a 'post-perovskite' phase may explain the peculiarities of the lowermost mantle, such as the observed seismic anisotropy, but the mechanical properties of these mineralogical phases are largely unknown. Plastic flow of solids involves the motion of a large number of crystal defects, named dislocations. A quantitative description of flow in the Earth's mantle requires information about dislocations in high-pressure minerals and their behaviour under stress. This property is currently out of reach of direct atomistic simulations using either empirical interatomic potentials or ab initio calculations. Here we report an alternative to direct atomistic simulations based on the framework of the Peierls-Nabarro model. Dislocation core models are proposed for MgSiO3 perovskite (at 100 GPa) and post-perovskite (at 120 GPa). We show that in perovskite, plastic deformation is strongly influenced by the orthorhombic distortions of the unit cell. In silicate post-perovskite, large dislocations are relaxed through core dissociation, with implications for the mechanical properties and seismic anisotropy of the lowermost mantle.

Loop series for discrete statistical models on graphs

NASA Astrophysics Data System (ADS)

Chertkov, Michael; Chernyak, Vladimir Y.

2006-06-01

In this paper we present the derivation details, logic, and motivation for the three loop calculus introduced in Chertkov and Chernyak (2006 Phys. Rev. E 73 065102(R)). Generating functions for each of the three interrelated discrete statistical models are expressed in terms of a finite series. The first term in the series corresponds to the Bethe-Peierls belief-propagation (BP) contribution; the other terms are labelled by loops on the factor graph. All loop contributions are simple rational functions of spin correlation functions calculated within the BP approach. We discuss two alternative derivations of the loop series. One approach implements a set of local auxiliary integrations over continuous fields with the BP contribution corresponding to an integrand saddle-point value. The integrals are replaced by sums in the complementary approach, briefly explained in Chertkov and Chernyak (2006 Phys. Rev. E 73 065102(R)). Local gauge symmetry transformations that clarify an important invariant feature of the BP solution are revealed in both approaches. The individual terms change under the gauge transformation while the partition function remains invariant. The requirement for all individual terms to be nonzero only for closed loops in the factor graph (as opposed to paths with loose ends) is equivalent to fixing the first term in the series to be exactly equal to the BP contribution. Further applications of the loop calculus to problems in statistical physics, computer and information sciences are discussed.

Stable monolayer honeycomb-like structures of RuX2 (X =S,Se)

NASA Astrophysics Data System (ADS)

Ersan, Fatih; Cahangirov, Seymur; Gökoǧlu, Gökhan; Rubio, Angel; Aktürk, Ethem

2016-10-01

Recent studies show that several metal oxides and dichalcogenides (M X2) , which exist in nature, can be stable in two-dimensional (2D) form and each year several new M X2 structures are explored. The unstable structures in H (hexagonal) or T (octahedral) forms can be stabilized through Peierls distortion. In this paper, we propose new 2D forms of RuS2 and RuSe2 materials. We investigate in detail the stability, electronic, magnetic, optical, and thermodynamic properties of 2D Ru X2 (X =S,Se) structures from first principles. While their H and T structures are unstable, the distorted T structures (T'-Ru X2) are stable and have a nonmagnetic semiconducting ground state. The molecular dynamic simulations also confirm that T'-Ru X2 systems are stable even at 500 K without any structural deformation. T'-RuS2 and T'-RuSe2 have indirect band gaps with 0.745 eV (1.694 eV with HSE) and 0.798 eV (1.675 eV with HSE) gap values, respectively. We also examine their bilayer and trilayer forms and find direct and smaller band gaps. We find that AA stacking is more favorable than the AB configuration. The new 2D materials obtained can be good candidates with striking properties for applications in semiconductor electronic, optoelectronic devices, and sensor technology.

Jahn-Teller effects in transition-metal compounds with small charge-transfer energy

NASA Astrophysics Data System (ADS)

Mizokawa, Takashi

2013-04-01

We have studied Jahn-Teller effects in Cs2Au2Br6, ACu3Co4O12(A=Ca or Y), and IrTe2 in which the ligand p-to-transition-metal d charge-transfer energy is small or negative. The Au+/Au3+ charge disproportionation of Cs2Au2Br6 manifests in Au 4f photoemission spectra. In Cs2Au2Br6 with negative Δ and intermediate U, the charge disproportionation can be described using effective d orbitals constructed from the Au 5d and Br 4p orbitals and is stabilized by the Jahn-Teller distortion of the Au3+ site with low-spin d8 configuration. In ACu3Co4O12, Δs for Cu3+ and Co4+ are negative and Us are very large. The Zhang-Rice picture is valid to describe the electronic state, and the valence change from Cu2+/Co4+ to Cu3+/Co3+ can be viewed as the O 2p hole transfer from Co to Cu or d9 + d6L → d9L + d6. In IrTe2, both Δ and U are small and the Ir 5d and Te 5p electrons are itinerant to form the multi-band Fermi surfaces. The ideas of band Jahn-Teller transition and Peierls transition are useful to describe the structural instabilities.

Electronic and structural transitions in dense liquid sodium.

PubMed

Raty, Jean-Yves; Schwegler, Eric; Bonev, Stanimir A

2007-09-27

At ambient conditions, the light alkali metals are free-electron-like crystals with a highly symmetric structure. However, they were found recently to exhibit unexpected complexity under pressure. It was predicted from theory--and later confirmed by experiment--that lithium and sodium undergo a sequence of symmetry-breaking transitions, driven by a Peierls mechanism, at high pressures. Measurements of the sodium melting curve have subsequently revealed an unprecedented (and still unexplained) pressure-induced drop in melting temperature from 1,000 K at 30 GPa down to room temperature at 120 GPa. Here we report results from ab initio calculations that explain the unusual melting behaviour in dense sodium. We show that molten sodium undergoes a series of pressure-induced structural and electronic transitions, analogous to those observed in solid sodium but commencing at much lower pressure in the presence of liquid disorder. As pressure is increased, liquid sodium initially evolves by assuming a more compact local structure. However, a transition to a lower-coordinated liquid takes place at a pressure of around 65 GPa, accompanied by a threefold drop in electrical conductivity. This transition is driven by the opening of a pseudogap, at the Fermi level, in the electronic density of states--an effect that has not hitherto been observed in a liquid metal. The lower-coordinated liquid emerges at high temperatures and above the stability region of a close-packed free-electron-like metal. We predict that similar exotic behaviour is possible in other materials as well.

Unusual Enhancement in Intrinsic Thermal Conductivity of Multilayer Graphene by Tensile Strains

DOE PAGES

Kuang, Youdi; Lindsay, Lucas R.; Huang, Baoling

2015-01-01

High basal plane thermal conductivity k of multi-layer graphene makes it promising for thermal management applications. Here we examine the effects of tensile strain on thermal transport in this system. Using a first principles Boltzmann-Peierls equation for phonon transport approach, we calculate the room-temperature in-plane lattice k of multi-layer graphene (up to four layers) and graphite under different isotropic tensile strains. The calculated in-plane k of graphite, finite mono-layer graphene and 3-layer graphene agree well with previous experiments. The dimensional transitions of the intrinsic k and the extent of the diffusive transport regime from mono-layer graphene to graphite are presented.more » We find a peak enhancement of intrinsic k for multi-layer graphene and graphite with increasing strain and the largest enhancement amplitude is about 40%. In contrast the calculated intrinsic k with tensile strain decreases for diamond and diverges for graphene, we show that the competition between the decreased mode heat capacities and the increased lifetimes of flexural phonons with increasing strain contribute to this k behavior. Similar k behavior is observed for 2-layer hexagonal boron nitride systems, suggesting that it is an inherent thermal transport property in multi-layer systems assembled of purely two dimensional atomic layers. This study provides insights into engineering k of multi-layer graphene and boron nitride by strain and into the nature of thermal transport in quasi-two-dimensional and highly anisotropic systems.« less

Constitutive behavior of tantalum and tantalum-tungsten alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, S.R.; Gray, G.T. III

1996-10-01

The effects of strain rate, temperature, and tungsten alloying on the yield stress and the strain-hardening behavior of tantalum were investigated. The yield and flow stresses of unalloyed Ta and tantalum-tungsten alloys were found to exhibit very high rate sensitivities, while the hardening rates in Ta and Ta-W alloys were found to be insensitive to strain rate and temperature at lower temperatures or at higher strain rates. This behavior is consistent with the observation that overcoming the intrinsic Peierls stress is shown to be the rate-controlling mechanism in these materials at low temperatures. The dependence of yield stress on temperaturemore » and strain rate was found to decrease, while the strain-hardening rate increased with tungsten alloying content. The mechanical threshold stress (MTS) model was adopted to model the stress-strain behavior of unalloyed Ta and the Ta-W alloys. Parameters for the constitutive relations for Ta and the Ta-W alloys were derived for the MTS model, the Johnson-Cook (JC), and the Zerilli-Armstrong (ZA) models. The results of this study substantiate the applicability of these models for describing the high strain-rate deformation of Ta and Ta-W alloys. The JC and ZA models, however, due to their use of a power strain-hardening law, were found to yield constitutive relations for Ta and Ta-W alloys that are strongly dependent on the range of strains for which the models were optimized.« less

Load relaxation of olivine single crystals

NASA Astrophysics Data System (ADS)

Cooper, Reid F.; Stone, Donald S.; Plookphol, Thawatchai

2016-10-01

Single crystals of ferromagnesian olivine (San Carlos, AZ, peridot; Fo88-90) have been deformed in both uniaxial creep and load relaxation under conditions of ambient pressure, T = 1500°C and pO2 = 10-10 atm; creep stresses were in the range 40 ≤ σ1 (MPa) ≤ 220. The crystals were oriented such that the applied stress was parallel to [011]c, which promotes single slip on the slowest slip system in olivine, (010)[001]. The creep rates at steady state match well the results of earlier investigators, as does the stress sensitivity (a power law exponent of n = 3.6). Dislocation microstructures, including spatial distribution of low-angle (subgrain) boundaries, additionally confirm previous investigations. Inverted primary creep (an accelerating strain rate with an increase in stress) was observed. Load relaxation, however, produced a singular response—a single hardness curve—regardless of the magnitude of creep stress or total accumulated strain preceding relaxation. The log stress versus log strain rate data from load-relaxation and creep experiments overlap to within experimental error. The load-relaxation behavior is distinctly different than that described for other crystalline solids, where the flow stress is affected strongly by work hardening such that a family of distinct hardness curves is generated, which are related by a scaling function. The response of olivine for the conditions studied, we argue, indicates flow that is rate limited by dislocation glide, reflecting specifically a high intrinsic lattice resistance (Peierls stress).

Load Relaxation of Olivine Single Crystals

NASA Astrophysics Data System (ADS)

Cooper, R. F.; Stone, D. S.; Plookphol, T.

2016-12-01

Single crystals of ferromagnesian olivine (San Carlos, AZ, peridot; Fo90-92) have been deformed in both uniaxial creep and load relaxation under conditions of ambient pressure, T = 1500ºC and pO2 = 10-10 atm; creep stresses were in the range 40 ≤ σ1 (MPa) ≤ 220. The crystals were oriented such that the applied stress was parallel to [011]c, which promotes single slip on the slowest slip system in olivine, (010)[001]. The creep rates at steady state match well the results of earlier investigators, as does the stress sensitivity (a power-law exponent of n = 3.6). Dislocation microstructures, including spatial distribution of low-angle (subgrain) boundaries, additionally confirm previous investigations. Inverted primary creep (an accelerating strain rate with an increase in stress) was observed. Load-relaxation, however, produced a singular response—a single hardness curve—regardless of the magnitude of creep stress or total accumulated strain preceding relaxation. The log-stress v. log-strain rate data from load-relaxation and creep experiments overlap to within experimental error. The load-relaxation behavior is distinctly different that that described for other crystalline solids, where the flow stress is affected strongly by work hardening such that a family of distinct hardness curves is generated, which are related by a scaling function. The response of olivine for the conditions studied, thus, indicates flow that is rate-limited by dislocation glide, reflecting specifically a high intrinsic lattice resistance (Peierls stress).

Coulomb blockade and charge ordering in a few layers of TTF-TCNQ investigated by low-temperature STM/STS

NASA Astrophysics Data System (ADS)

Jeon, Seokmin; Maksymovych, Petro

In contrast to the vast effort on bulk crystal phases of the prototypical organic charge-transfer complex, TTF-TCNQ, study of low-dimensional phases has been limited to monolayer phases on substrates. In this state, however, none of the physics of the bulk phase is observed owing to the overwhelming effect of the substrate. We investigate the molecular structure and electronic properties of a few layers of TTF-TCNQ grown on Au(111) and Ag(111) using STM/STS at 4.3 K. By decoupling the molecular electronic state from the metal surface, we have made the first observation of the effect of confinement on the electronic properties of TTF-TCNQ. STS reveals a plethora of sharp features due to molecular orbitals, each influenced by charge-transfer between the molecules. We hypothesize the existence of a Mott-insulator state in 3-layer islands, with a Coulomb gap of ~1 eV. In contrast, the corresponding bulk phase is a Peierls insulator with a gap of ~20 meV. The root cause of the nanoscale phase is traced to simultaneous electron confinement and structural frustration, which dramatically modify the energy balance of self-ionization allowing for integer charge transfer. These studies open broad opportunities to explore correlated electron physics in molecular systems. This research was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility.

Classical impurities and boundary Majorana zero modes in quantum chains

NASA Astrophysics Data System (ADS)

Müller, Markus; Nersesyan, Alexander A.

2016-09-01

We study the response of classical impurities in quantum Ising chains. The Z2 degeneracy they entail renders the existence of two decoupled Majorana modes at zero energy, an exact property of a finite system at arbitrary values of its bulk parameters. We trace the evolution of these modes across the transition from the disordered phase to the ordered one and analyze the concomitant qualitative changes of local magnetic properties of an isolated impurity. In the disordered phase, the two ground states differ only close to the impurity, and they are related by the action of an explicitly constructed quasi-local operator. In this phase the local transverse spin susceptibility follows a Curie law. The critical response of a boundary impurity is logarithmically divergent and maps to the two-channel Kondo problem, while it saturates for critical bulk impurities, as well as in the ordered phase. The results for the Ising chain translate to the related problem of a resonant level coupled to a 1d p-wave superconductor or a Peierls chain, whereby the magnetic order is mapped to topological order. We find that the topological phase always exhibits a continuous impurity response to local fields as a result of the level repulsion of local levels from the boundary Majorana zero mode. In contrast, the disordered phase generically features a discontinuous magnetization or charging response. This difference constitutes a general thermodynamic fingerprint of topological order in phases with a bulk gap.

Computational study of Zn-doped quantum spin chains and ladders

NASA Astrophysics Data System (ADS)

Laukamp, Markus

In this dissertation, the powerful Density Matrix Renormalization Group method is applied to examine the properties of spin models. The method allows to determine accurately the properties of low lying states of finite systems of large sizes. The results gained with this technique are compared to results generated with exact diagonalization and Monte Carlo techniques. Spin models have been proposed to describe dimerized chains, ladders, two dimensional antiferromagnets, and other compounds. Here the focus is on the case where some spins are replaced by spinless vacancies. This happens e.g. upon Zn doping, when Cusp{2+} atoms are replaced by Znsp{2+}. A small percentage of vacancies rapidly destroys the spin gap, and their presence induces enhanced antiferromagnetic correlations near those vacancies. Since the phenomenon of enhanced antiferromagnetism is found to occur in several models and cluster geometries, a common simple explanation for its presence may exist. In this thesis it is argued that the resonating-valence-bond character of the spin correlations at short distances of a large variety of models is responsible for the presence of robust staggered spin correlations near vacancies and lattice edges. The phenomenon takes place regardless of the long distance properties of the ground state, and it is caused by a "pruning" of the available spin singlets in the vicinity of the vacancies. The effect produces a broadening of the low temperature NMR signal for the compounds analyzed here. This broadening should be experimentally observable in the structurally dimerized chain systems Cu(NOsb3)sb{*}2.5Hsb2O,\\ CuWOsb4,\\ (VO)sb2Psb2Osb7, and Srsb{14}Cusb{24}Osb{41}, in ladder materials such as SrCusb2Osb3, in the spin-Peierls systems CuGeOsb3 and NaVsb2Osb5, and in several others since it is a universal effect common to a wide variety of models and compounds. In addition, it is argued that the Neel order observed in SrCusb2Osb3 upon Zn doping is induced by the local antiferromagnetic order discussed in this paper, enhanced by a favorable ratio between the actual Heisenberg couplings along chains and rungs, as reported in recent experimental literature. Based on this reasoning it is here predicted that other ladder materials such as Zn-doped Cusb2(Csb5Hsb{12}Nsb2)sb2Clsb4 will not present Neel order at small Zn concentrations.

Tracking the insulator-to-metal phase transition in VO 2 with few-femtosecond extreme UV transient absorption spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jager, Marieke F.; Ott, Christian; Kraus, Peter M.

We present coulomb correlations can manifest in exotic properties in solids, but how these properties can be accessed and ultimately manipulated in real time is not well understood. The insulator-to-metal phase transition in vanadium dioxide (VO 2) is a canonical example of such correlations. Here, few-femtosecond extreme UV transient absorption spectroscopy (FXTAS) at the vanadium M 2,3 edge is used to track the insulator-to-metal phase transition in VO 2 . This technique allows observation of the bulk material in real time, follows the photoexcitation process in both the insulating and metallic phases, probes the subsequent relaxation in the metallic phase,more » and measures the phase-transition dynamics in the insulating phase. An understanding of the VO 2 absorption spectrum in the extreme UV is developed using atomic cluster model calculations, revealing V 3+/d 2 character of the vanadium center. We find that the insulator-to-metal phase transition occurs on a timescale of 26 ± 6 fs and leaves the system in a long-lived excited state of the metallic phase, driven by a change in orbital occupation. Potential interpretations based on electronic screening effects and lattice dynamics are discussed. A Mott–Hubbard-type mechanism is favored, as the observed timescales and d 2 nature of the vanadium metal centers are inconsistent with a Peierls driving force. In conclusion, the findings provide a combined experimental and theoretical roadmap for using time-resolved extreme UV spectroscopy to investigate nonequilibrium dynamics in strongly correlated materials.« less

Frenkel-Kontorova model with a transversal degree of freedom: Static properties of kinks

NASA Astrophysics Data System (ADS)

Braun, Oleg M.; Chubykalo, Oksana A.; Kivshar, Yuri S.; Vázquez, Luis

1993-08-01

We consider a generalized Frenkel-Kontorova (FK) model with a transversal degree of freedom proposed by Braun and Kivshar [Phys. Rev. B 44, 7694 (1991)]. The model describes an atomic chain subjected to a two-dimensional (2D) substrate potential that is periodic in one direction and parabolic in the transversal direction, the interatomic interaction being exponentially repulsive. The ground state of the system undergoes a phase transition from the trivial one-dimensional (1D) to a quasi-2D state when the repulsion exceeds a certain critical value. The quasi-2D ground state admits two different types of kinks, ``massive,'' kinks which may be considered as a generalization of the kinks of the standard 1D FK chain, and ``nonmassive'' (phase) kinks, which appear to be due to dimerization of the ground state. We investigate the static characteristics of these two kinds of the kinks (the kink effective mass, the kink rest energy, and the height of the Peierls-Nabarro potential) analytically as well as by means of numerical simulations when the chain with the periodic boundary conditions contains a single kink. In particular, we show that the ``massive'' kinks may be described in the continuum approximation by a perturbed sine-Gordon equation while properties of the ``nonmassive'' kinks may be analyzed within the framework of an effective φ4 model derived for translational displacements. The role of the transversal degree of freedom in mass-transport properties of the generalized FK model applied to describe surface diffusion is also discussed.

Quantum mechanics of a photon

NASA Astrophysics Data System (ADS)

Babaei, Hassan; Mostafazadeh, Ali

2017-08-01

A first-quantized free photon is a complex massless vector field A =(Aμ ) whose field strength satisfies Maxwell's equations in vacuum. We construct the Hilbert space H of the photon by endowing the vector space of the fields A in the temporal-Coulomb gauge with a positive-definite and relativistically invariant inner product. We give an explicit expression for this inner product, identify the Hamiltonian for the photon with the generator of time translations in H , determine the operators representing the momentum and the helicity of the photon, and introduce a chirality operator whose eigenfunctions correspond to fields having a definite sign of energy. We also construct a position operator for the photon whose components commute with each other and with the chirality and helicity operators. This allows for the construction of the localized states of the photon with a definite sign of energy and helicity. We derive an explicit formula for the latter and compute the corresponding electric and magnetic fields. These turn out to diverge not just at the point where the photon is localized but on a plane containing this point. We identify the axis normal to this plane with an associated symmetry axis and show that each choice of this axis specifies a particular position operator, a corresponding position basis, and a position representation of the quantum mechanics of a photon. In particular, we examine the position wave functions determined by such a position basis, elucidate their relationship with the Riemann-Silberstein and Landau-Peierls wave functions, and give an explicit formula for the probability density of the spatial localization of the photon.

Tracking the insulator-to-metal phase transition in VO2 with few-femtosecond extreme UV transient absorption spectroscopy

PubMed Central

Jager, Marieke F.; Ott, Christian; Kraus, Peter M.; Kaplan, Christopher J.; Pouse, Winston; Marvel, Robert E.; Haglund, Richard F.; Neumark, Daniel M.; Leone, Stephen R.

2017-01-01

Coulomb correlations can manifest in exotic properties in solids, but how these properties can be accessed and ultimately manipulated in real time is not well understood. The insulator-to-metal phase transition in vanadium dioxide (VO2) is a canonical example of such correlations. Here, few-femtosecond extreme UV transient absorption spectroscopy (FXTAS) at the vanadium M2,3 edge is used to track the insulator-to-metal phase transition in VO2. This technique allows observation of the bulk material in real time, follows the photoexcitation process in both the insulating and metallic phases, probes the subsequent relaxation in the metallic phase, and measures the phase-transition dynamics in the insulating phase. An understanding of the VO2 absorption spectrum in the extreme UV is developed using atomic cluster model calculations, revealing V3+/d2 character of the vanadium center. We find that the insulator-to-metal phase transition occurs on a timescale of 26 ± 6 fs and leaves the system in a long-lived excited state of the metallic phase, driven by a change in orbital occupation. Potential interpretations based on electronic screening effects and lattice dynamics are discussed. A Mott–Hubbard-type mechanism is favored, as the observed timescales and d2 nature of the vanadium metal centers are inconsistent with a Peierls driving force. The findings provide a combined experimental and theoretical roadmap for using time-resolved extreme UV spectroscopy to investigate nonequilibrium dynamics in strongly correlated materials. PMID:28827356

Tracking the insulator-to-metal phase transition in VO 2 with few-femtosecond extreme UV transient absorption spectroscopy

DOE PAGES

Jager, Marieke F.; Ott, Christian; Kraus, Peter M.; ...

2017-08-21

We present coulomb correlations can manifest in exotic properties in solids, but how these properties can be accessed and ultimately manipulated in real time is not well understood. The insulator-to-metal phase transition in vanadium dioxide (VO 2) is a canonical example of such correlations. Here, few-femtosecond extreme UV transient absorption spectroscopy (FXTAS) at the vanadium M 2,3 edge is used to track the insulator-to-metal phase transition in VO 2 . This technique allows observation of the bulk material in real time, follows the photoexcitation process in both the insulating and metallic phases, probes the subsequent relaxation in the metallic phase,more » and measures the phase-transition dynamics in the insulating phase. An understanding of the VO 2 absorption spectrum in the extreme UV is developed using atomic cluster model calculations, revealing V 3+/d 2 character of the vanadium center. We find that the insulator-to-metal phase transition occurs on a timescale of 26 ± 6 fs and leaves the system in a long-lived excited state of the metallic phase, driven by a change in orbital occupation. Potential interpretations based on electronic screening effects and lattice dynamics are discussed. A Mott–Hubbard-type mechanism is favored, as the observed timescales and d 2 nature of the vanadium metal centers are inconsistent with a Peierls driving force. In conclusion, the findings provide a combined experimental and theoretical roadmap for using time-resolved extreme UV spectroscopy to investigate nonequilibrium dynamics in strongly correlated materials.« less

The high temperature creep behavior of oxides and oxide fibers

NASA Technical Reports Server (NTRS)

Jones, Linda E.; Tressler, Richard E.

1991-01-01

A thorough review of the literature was conducted on the high-temperature creep behavior of single and polycrystalline oxides which potentially could serve as fiber reinforcements in ceramics or metal matrix applications. Sapphire when oriented with the basal plane perpendicular to the fiber axis (c-axis oriented) is highly creep resistant at temperatures in excess of 1600 C and applied loads of 100 MPa and higher. Pyramidal slip is preferentially activated in sapphire under these conditions and steady-state creep rates in the range of 10(exp -7) to 10 (exp -8)/s were reported. Data on the creep resistance of polycrystalline beryllia suggest that C-axiz oriented single crystal beryllia may be a viable candidate as a fiber reinforcement material; however, the issure of fabricability and moisture sensitivity must be addressed for this material. Yttrium aluminum garnet (YAG) also appears to be a fiber candidate material having a high resistance to creep which is due to it's complex crystal structure and high Peierl resistance. The high creep resistance of garnet suggests that there may be other complex ternary oxides such as single crystal mullite which may also be candidate materials for fiber reinforcements. Finally, CVD and single crystal SiC, although not oxides, do possess a high resistance to creep in the temperature range between 1550 and 1850 C and under stresses of 110 to 220 MPa. From a review of the literature, it appears that for high creep resistant applications sapphire, silicon carbide, yttrium aluminum garnet, mullite, and beryllia are desirable candidate materials which require further investigation.

Can high pressure I-II transitions in semiconductors be affected by plastic flow and nanocrystal precipitation in phase I?

NASA Astrophysics Data System (ADS)

Weinstein, B. A.; Lindberg, G. P.

Pressure-Raman spectroscopy in ZnSe and ZnTe single crystals reveals that Se and Te nano-crystals (NCs) precipitate in these II-VI hosts for pressures far below their I-II phase transitions. The inclusions are evident from the appearance and negative pressure-shift of the A1 Raman peaks of Se and Te (trigonal phase). The Se and Te NCs nucleate at dislocations and grain boundaries that arise from pressure-induced plastic flow. This produces chemical and structural inhomogeneities in the zincblende phase of the host. At substantially higher pressures, the I-II transition proceeds in the presence of these inhomogenities. This can affect the transition's onset pressure Pt and width ΔPt, and the occurrence of metastable phases along the transition path. Precipitation models in metals show that nucleation of inclusions depends on the Peierls stress τp and a parameter α related to the net free energy gained on nucleation. For favorable values of τp and α, NC precipitation at pressures below the I-II transition could occur in other compounds. We propose criteria to judge whether this is likely based on the observed ranges of τp in the hosts, and estimates of α derived from the cohesive energy densities of the NC materials. One finds trends that can serve as a useful guide, both to test the proposed criteria, and to decide when closer scrutiny of phase transition experiments is warranted, e.g., in powders where high dislocation densities are initially created

On the shock response of cubic metals

NASA Astrophysics Data System (ADS)

Bourne, N. K.; Gray, G. T.; Millett, J. C. F.

2009-11-01

The response of four cubic metals to shock loading is reviewed in order to understand the effects of microstructure on continuum response. Experiments are described that link defect generation and storage mechanisms at the mesoscale to observations in the bulk. Four materials were reviewed; these were fcc nickel, the ordered fcc intermetallic Ni3Al, the bcc metal tantalum, and two alloys based on the intermetallic phase TiAl; Ti-46.5Al-2Cr-2Nb and Ti-48Al-2Cr-2Nb-1B. The experiments described are in two groups: first, equation of state and shear strength measurements using Manganin stress gauges and, second, postshock microstructural examinations and measurement of changes in mechanical properties. The behaviors described are linked through the description of time dependent plasticity mechanisms to the final states achieved. Recovered targets displayed dislocation microstructures illustrating processes active during the shock-loading process. Reloading of previously shock-prestrained samples illustrated shock strengthening for the fcc metals Ni and Ni3Al while showing no such effect for bcc Ta and for the intermetallic TiAl. This difference in effective shock hardening has been related, on the one hand, to the fact that bcc metals have fewer available slip systems that can operate than fcc crystals and to the observation that the lower symmetry materials (Ta and TiAl) both possess high Peierls stress and thus have higher resistances to defect motion in the lattice under shock-loading conditions. These behaviors, compared between these four materials, illustrate the role of defect generation, transport, storage, and interaction in determining the response of materials to shock prestraining.

The influence of anisotropy on the core structure of Shockley partial dislocations within FCC materials

NASA Astrophysics Data System (ADS)

Szajewski, B. A.; Hunter, A.; Luscher, D. J.; Beyerlein, I. J.

2018-01-01

Both theoretical and numerical models of dislocations often necessitate the assumption of elastic isotropy to retain analytical tractability in addition to reducing computational load. As dislocation based models evolve towards physically realistic material descriptions, the assumption of elastic isotropy becomes increasingly worthy of examination. We present an analytical dislocation model for calculating the full dissociated core structure of dislocations within anisotropic face centered cubic (FCC) crystals as a function of the degree of material elastic anisotropy, two misfit energy densities on the γ-surface ({γ }{{isf}}, {γ }{{usf}}) and the remaining elastic constants. Our solution is independent of any additional features of the γ-surface. Towards this pursuit, we first demonstrate that the dependence of the anisotropic elasticity tensor on the orientation of the dislocation line within the FCC crystalline lattice is small and may be reasonably neglected for typical materials. With this approximation, explicit analytic solutions for the anisotropic elasticity tensor {B} for both nominally edge and screw dislocations within an FCC crystalline lattice are devised, and employed towards defining a set of effective isotropic elastic constants which reproduce fully anisotropic results, however do not retain the bulk modulus. Conversely, Hill averaged elastic constants which both retain the bulk modulus and reasonably approximate the dislocation core structure are employed within subsequent numerical calculations. We examine a wide range of materials within this study, and the features of each partial dislocation core are sufficiently localized that application of discrete linear elasticity accurately describes the separation of each partial dislocation core. In addition, the local features (the partial dislocation core distribution) are well described by a Peierls-Nabarro dislocation model. We develop a model for the displacement profile which depends upon two disparate dislocation length scales which describe the core structure; (i) the equilibrium stacking fault width between two Shockley partial dislocations, R eq and (ii) the maximum slip gradient, χ, of each Shockley partial dislocation. We demonstrate excellent agreement between our own analytic predictions, numerical calculations, and R eq computed directly by both ab-initio and molecular statics methods found elsewhere within the literature. The results suggest that understanding of various plastic mechanisms, e.g., cross-slip and nucleation may be augmented with the inclusion of elastic anisotropy.

A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes

NASA Astrophysics Data System (ADS)

Hajgató, B.; Szieberth, D.; Geerlings, P.; De Proft, F.; Deleuze, M. S.

2009-12-01

A benchmark theoretical study of the electronic ground state and of the vertical and adiabatic singlet-triplet (ST) excitation energies of benzene (n =1) and n-acenes (C4n+2H2n+4) ranging from naphthalene (n =2) to heptacene (n =7) is presented, on the ground of single- and multireference calculations based on restricted or unrestricted zero-order wave functions. High-level and large scale treatments of electronic correlation in the ground state are found to be necessary for compensating giant but unphysical symmetry-breaking effects in unrestricted single-reference treatments. The composition of multiconfigurational wave functions, the topologies of natural orbitals in symmetry-unrestricted CASSCF calculations, the T1 diagnostics of coupled cluster theory, and further energy-based criteria demonstrate that all investigated systems exhibit a A1g singlet closed-shell electronic ground state. Singlet-triplet (S0-T1) energy gaps can therefore be very accurately determined by applying the principles of a focal point analysis onto the results of a series of single-point and symmetry-restricted calculations employing correlation consistent cc-pVXZ basis sets (X=D, T, Q, 5) and single-reference methods [HF, MP2, MP3, MP4SDQ, CCSD, CCSD(T)] of improving quality. According to our best estimates, which amount to a dual extrapolation of energy differences to the level of coupled cluster theory including single, double, and perturbative estimates of connected triple excitations [CCSD(T)] in the limit of an asymptotically complete basis set (cc-pV∞Z), the S0-T1 vertical excitation energies of benzene (n =1) and n-acenes (n =2-7) amount to 100.79, 76.28, 56.97, 40.69, 31.51, 22.96, and 18.16 kcal/mol, respectively. Values of 87.02, 62.87, 46.22, 32.23, 24.19, 16.79, and 12.56 kcal/mol are correspondingly obtained at the CCSD(T)/cc-pV∞Z level for the S0-T1 adiabatic excitation energies, upon including B3LYP/cc-PVTZ corrections for zero-point vibrational energies. In line with the absence of Peierls distortions, extrapolations of results indicate a vanishingly small S0-T1 energy gap of 0 to ˜4 kcal/mol (˜0.17 eV) in the limit of an infinitely large polyacene.

New ternary tantalum borides containing boron dumbbells: Experimental and theoretical studies of Ta2OsB2 and TaRuB

NASA Astrophysics Data System (ADS)

Mbarki, Mohammed; Touzani, Rachid St.; Rehorn, Christian W. G.; Gladisch, Fabian C.; Fokwa, Boniface P. T.

2016-10-01

The new ternary transition metal-rich borides Ta2OsB2 and TaRuB have been successfully synthesized by arc-melting the elements in a water-cooled crucible under an argon atmosphere. The crystal structures of both compounds were solved by single-crystal X-ray diffraction and their metal compositions were confirmed by EDX analysis. It was found that Ta2OsB2 and TaRuB crystallize in the tetragonal Nb2OsB2 (space group P4/mnc, no. 128) and the orthorhombic NbRuB (space group Pmma, no. 51) structure types with lattice parameters a=5.878(2) Å, c=6.857(2) Å and a=10.806(2) Å, b=3.196(1) Å, c=6.312(2) Å, respectively. Furthermore, crystallographic, electronic and bonding characteristics have been studied by density functional theory (DFT). Electronic structure relaxation has confirmed the crystallographic parameters while COHP bonding analysis indicates that B2-dummbells are the strongest bonds in both compounds. Moreover, the formation of osmium dumbbells in Ta2OsB2 through a Peierls distortion along the c-axis, is found to be the origin of superstructure formation. Magnetic susceptibility measurements reveal that the two phases are Pauli paramagnets, thus confirming the theoretical DOS prediction of metallic character. Also hints of superconductivity are found in the two phases, however lack of single phase samples has prevented confirmation. Furthermore, the thermodynamic stability of the two modifications of AMB (A=Nb, Ta; M =Ru, Os) are studied using DFT, as new possible phases containing either B4- or B2-units are predicted, the former being the most thermodynamically stable modification.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Meng; Wang, Yachun; Yao, Jinlei

MnB{sub 4} was newly synthesized to crystallize in a monoclinic P2{sub 1}/c structure, different from previous experimental and theoretical reports. Here, based on first-principles calculations, we perform a comparative study of geometric and energetic features, mechanical behaviors, electronic property and chemical bonding of the experimentally identified monoclinic MnB{sub 4}, as well as orthorhombic CrB{sub 4} and FeB{sub 4}. The results demonstrate that the presence of distorted rhomboidal-B{sub 4} units and one-dimensional Mn chains in the monoclinic MnB{sub 4} breaks the structural symmetry and lowers the total energy in comparison to the orthorhombic phase. The opening of band gap in MnB{submore » 4} is induced by Peierls-paired Mn atoms, differing from the metallic behaviors of recently studied tetraborides. Specifically, the preservations of covalent bonding in distorted boron-rhomboids in MnB{sub 4} explain the relatively higher incompressibility and hardness. - Graphical abstract: P2{sub 1}/c-type structure for MnB{sub 4} characterizes rhomboid-B{sub 4} units and alternately short and long Mn–Mn chains. - Highlights: • The novel P2{sub 1}/c-type MnB{sub 4} compound is studied by first-principles calculations. • P2{sub 1}/c-type MnB{sub 4} has lower total energy and relatively higher stability. • An energy gap opening is found for P2{sub 1}/c-type MnB{sub 4} induced by Mn atom pairs. • P2{sub 1}/c-type MnB{sub 4} exhibits excellent mechanical properties. • The mechanical properties of TcB{sub 4} and ReB{sub 4} in P2{sub 1}/c structure are also studied.« less

Single-crystal study of the charge density wave metal LuNiC2

NASA Astrophysics Data System (ADS)

Steiner, S.; Michor, H.; Sologub, O.; Hinterleitner, B.; Höfenstock, F.; Waas, M.; Bauer, E.; Stöger, B.; Babizhetskyy, V.; Levytskyy, V.; Kotur, B.

2018-05-01

We report on single-crystal growth, single-crystal x-ray diffraction, physical properties, and density functional theory (DFT) electronic structure as well as Fermi surface calculations for two ternary carbides, LuCoC2 and LuNiC2. Electrical resistivity measurements reveal for LuNiC2 a charge density wave (CDW) transition at TCDW≃450 K and, for T >TCDW , a significant anisotropy of the electrical resistivity, which is lowest along the orthorhombic a axis. The analysis of x-ray superstructure reflections suggest a commensurate CDW state with a Peierls-type distortion of the Ni atom periodicity along the orthorhombic a axis. DFT calculations based on the CDW modulated monoclinic structure model of LuNiC2 as compared to results of the orthorhombic parent type reveal the formation of a partial CDW gap at the Fermi level which reduces the electronic density of states from N (EF)=1.03 states/eV f.u. without CDW to N (EF)=0.46 states/eV f.u. in the CDW state. The corresponding bare DFT Sommerfeld value of the latter, γDFTCDW=0.90 mJ/mol K2, reaches reasonable agreement with the experimental value γ =0.83 (5 ) mJ/mol K2 of LuNiC2. LuCoC2 displays a simple metallic behavior with neither CDW ordering nor superconductivity above 0.4 K. Its experimental Sommerfeld coefficient, γ =5.9 (1) mJ/mol K2, is in realistic correspondence with the calculated, bare Sommerfeld coefficient, γDFT=3.82 mJ/mol K2, of orthorhombic LuCoC2.

Hofstadter butterfly evolution in the space of two-dimensional Bravais lattices

NASA Astrophysics Data System (ADS)

Yılmaz, F.; Oktel, M. Ö.

2017-06-01

The self-similar energy spectrum of a particle in a periodic potential under a magnetic field, known as the Hofstadter butterfly, is determined by the lattice geometry as well as the external field. Recent realizations of artificial gauge fields and adjustable optical lattices in cold-atom experiments necessitate the consideration of these self-similar spectra for the most general two-dimensional lattice. In a previous work [F. Yılmaz et al., Phys. Rev. A 91, 063628 (2015), 10.1103/PhysRevA.91.063628], we investigated the evolution of the spectrum for an experimentally realized lattice which was tuned by changing the unit-cell structure but keeping the square Bravais lattice fixed. We now consider all possible Bravais lattices in two dimensions and investigate the structure of the Hofstadter butterfly as the lattice is deformed between lattices with different point-symmetry groups. We model the optical lattice with a sinusoidal real-space potential and obtain the tight-binding model for any lattice geometry by calculating the Wannier functions. We introduce the magnetic field via Peierls substitution and numerically calculate the energy spectrum. The transition between the two most symmetric lattices, i.e., the triangular and the square lattices, displays the importance of bipartite symmetry featuring deformation as well as closing of some of the major energy gaps. The transitions from the square to rectangular lattice and from the triangular to centered rectangular lattices are analyzed in terms of coupling of one-dimensional chains. We calculate the Chern numbers of the major gaps and Chern number transfer between bands during the transitions. We use gap Chern numbers to identify distinct topological regions in the space of Bravais lattices.

Plaquette order in a dimerized frustrated spin ladder

NASA Astrophysics Data System (ADS)

Shlagman, Ofer; Shimshoni, Efrat

2014-11-01

We study the effect of dimerization (due to, e.g., spin-Peierls instability) on the phase diagram of a frustrated antiferromagnetic spin-1/2 ladder, with weak transverse and diagonal rung coupling. Our analysis focuses on a one-dimensional version of the model (i.e., a single two-leg ladder) where we consider two forms of dimerization on the legs: columnar dimers (CDs) and staggered dimers (SDs). We examine in particular the regime of parameters (corresponding to an intermediate X X Z anisotropy) in which the leg dimerization and the rung coupling terms are equally relevant. In both the CD and SD cases, we find that the effective field theory describing the system is a self-dual sine-Gordon model, which favors ordering and the opening of a gap to excitations. The order parameter, which reflects the interplay between the leg and rung dimerization interactions, represents a crystal of 4-spin plaquettes on which longitudinal and transverse dimers are in a coherent superposition. Depending on the leg dimerization mode, these plaquettes are closed or open, however both types spontaneously break reflection symmetry across the ladder. The closed plaquettes are stable, while the open plaquette order is relatively fragile and the corresponding gap may be tuned to zero under extreme conditions. We further find that a first-order transition occurs from the plaquette order to a valence bond crystal (VBC) of dimers on the legs. This suggests that in a higher-dimensional version of this system, this variety of distinct VBC states with comparable energies leads to the formation of domains. Effectively one-dimensional gapless spinon modes on domain boundaries may account for the experimental observation of spin-liquid behavior in a physical realization of the model.

The influence of rheological weakening and yield stress on the interaction of slabs with the 670 km discontinuity

NASA Astrophysics Data System (ADS)

Čížková, Hana; van Hunen, Jeroen; van den Berg, Arie P.; Vlaar, Nico J.

2002-06-01

Results of high resolution seismic tomography showing subducting slabs deflected in the transition zone and thickened in the lower mantle seem to call for slab material weaker than inferred from mineral physics deformation mechanisms. A possible mechanism suggested by several authors could be the weakening due to grain size reduction, which should occur in the cold portion of fast slabs after an exothermic phase transition at a depth of 400 km. Since the amount of weakening as well as the rate of subsequent strengthening due to the grain growth are not precisely known, we present here a parametric study of slab behavior in the transition zone and upper part of the lower mantle. We simulate a subducting slab in a two-dimensional (2-D) Cartesian box in the numerical model with composite rheology including diffusion creep, dislocation creep and a general stress limiting rheology approximating Peierl's creep. We concentrate on two rheologic effects: the dynamic effect of slab weakening due to grain size reduction at the phase boundary and the effect of yield stress of stress limiting rheology. The effect of trench migration on slab deformation is also included in our study. Results show that the slab ability to penetrate into the lower mantle is not significantly affected by a trench retreat in the absence of grain size weakening. However, in case of a 4 cm/yr trench retreat, grain size weakening provides a viable mechanism to deflect the slab in the transition zone, provided that stress limiting deformation mechanism would limit the effective viscosity outside the areas of grain size weakening to about 1024 Pa s.

Pn anisotropy beneath the South Island of New Zealand and implications for distributed deformation in continental lithosphere

NASA Astrophysics Data System (ADS)

Collins, John A.; Molnar, Peter

2014-10-01

Pn travel times from regional earthquakes recorded both by stations on New Zealand and by ocean bottom seismographs deployed offshore indicate anisotropy in the uppermost mantle beneath the region. The largest anisotropy of ~8% (±2%, 1σ) lies beneath the deforming part of the South Island to just off its West Coast, a zone roughly 100-200 km wide. The fastest propagation is aligned N60°E (±3°), essentially parallel to the largely strike-slip relative plate motion since 20 Ma, also ~ N60°E. The magnitude of anisotropy decreases abruptly northwest and southeast of this zone, and on the southeast side of the island, the orientation of fastest propagation is between N32°W and N-S. The ~ N60°E orientation of fast propagation is consistent with finite strain within the uppermost part of the mantle lithosphere if the measured 850 km of displacement of the Pacific plate past the Australia plate is spread over a region with a width of 100-200 km. The agreement of this orientation of fast propagation with the orientation or relative plate motion suggests the possibility of but does not require some dynamic recrystallization in rock as cold as 500-800°C, where Peierls creep seems to be the likely deformation mechanism. Such a strain distribution matches deformation of a thin viscous sheet that obeys a constitutive relationship of the form ɛ>˙ ~ τn, where ɛ>˙ is the average strain rate and τ is the operative deviatoric stress, with an average value of n ≈ 3-10. Presumably, the NW-SE fast propagation in the region southeast of the island results from strain that precedes the Cenozoic deformation that has shaped the island.

DEFORMATION PROCESSES IN MATERIALS. Final Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Washburn, J.; Parker, E.R.; Tinder, R.F.

1962-08-01

It was found that irreversible plastic deformation occurs in polycrystaliine specimens of zinc, copper and its dilute alloys, and aluminum at room temperature, beginning at stresses indetectably above zero applied stress. Neither Frank-Read source generation nor simple bowing of dislocations between fixed nodes can explain the irreversible plastic behavior observed at small stresses in the metals studied. More extensive rearrangements of the dislocation substructure that probably involve glide of nodes and formation of new nodes seem to be required. Prestrained specimens of copper and its dilute alloys often exhibited bursts of plastic deformation which could possibly be due to cooperativemore » rearrangement of the dislocation substructure in one or a few grains. The introduction, by particle bombardment, of new lengths of dislocations into the gage section surface of specimens of copper and its dilute alloys produced extensive irreversible plastic flow beginning at stresses indetectably above zero applied stress. The effect of prestraln on the shape of the loading and unloading curves for zinc shows that dislocation rearrangements that cause forward and reverse strain can occur simultaneously. The net strain rate can be the algebraic sum of the strain recovery rate and the forward creep rate. The present quantitative theories of the Peierls-Nabarro stress are insufficient to permit an estimate of its magnitude from the results of this investigation. In dilute copper alloys containing up to 0.1 at.% impurity, there were many dislocations in the grown-in networks that were not locked by segregation of the foreign atoms. The study of creep behavior over a range of temperatures and at the same strain sensitivity used in these experiments combined with dislocation etch pit observations of dislocation substructure appears to be a particularly fruitful field for further investigation. (auth)« less

Transfer-Matrix Method for Solving the Spin 1/2 Antiferromagnetic Heisenberg Chain

NASA Astrophysics Data System (ADS)

Garcia-Bach, M. A.; Klein, D. J.; Valenti, R.

Following the discovery of high Tc superconductivity in the copper oxides, there has been a great deal of interest in the RVB wave function proposed by Anderson [1]. As a warm-up exercise we have considered a valence-bond wave function for the one dimensional spin-1/2 Heisenberg chain. The main virtue of our work is to propose a new variational singlet wavefunction which is almost analytically tractable by a transfer-matrix technique. We have obtained the ground state energy for finite as well as infinite chains, in good agreement with exact results. Correlation functions, excited states, and the effects of other interactions (e.g., spin-Peierls) are also accessible within this scheme [2]. Since the ground state of the chain is known to be a singlet (Lieb & Mattis [3]), we write the appropriate wave function as a superposition of valence-bond singlets, |ψ > =∑ limits k C k | k>, where |k> is a spin configuration obtained by pairing all spins into singlet pairs, in a way which is common in valence-bond calculations of large molecules. As in that case, each configuration, |k>, can be represented by a Rümer diagram, with directed bonds connecting each pair of spins on the chain. The ck's are variational co-efficients, the form of which is determined as follows: Each singlet configuration (Rümer diagram) is divided into "zones", a "zone" corresponding to the region between two consecutive sites. Each zone is indexed by its distance from the end of the chain and by the number of bonds crossing it. Our procedure assigns a variational parameter, xij, to the jth zone, when crossed by i bonds. The resulting wavefunction for an N-site chain is written as |ψ > =∑ limits k ∏ M limits { i =1} ∏ { N -1}limits { j =1} X ij{ m ij (k)} | k> where mij(k) equals 1 when zone j is crossed by i bonds and zero otherwise. To make the calculation tractable we reduce the number of variational parameters by disallowing configurations with bonds connecting any two sites separated by more than 2M lattice points. (For simplicity, we have limited ourselves to M=3, but the scheme can be used for any M). With the simple ansatz, matrix elements can be calculated by a transfer-matrix method. To understand the transfer-matrix method note that since only local zone parameters appear in the description of each state |k>, matrix elements and overlaps, < k| bar S q bar S{ q +1} |k'> and , are completely specified by a small number of "local states" associated with each zone. Within a given zone a local state is defined by (i) the number of bonds crossing the zone and (ii), by whether the bonds originate from the initial (|k>) or final (|k'>) state. It is then easy to see that "local states" of consecutive zones are connected by a 15 × 15 transfer matrix (for the case M=3). Furthermore, the overlap matrix element can be written as a product of transfer-matrices associated with each zone of the chain. When calculating matrix elements of the Hamiltonian, an additional matrix, U, must be defined, to represent the particular zone involving the two spins connected by the Heisenberg interaction. The relevant details as well as the comparison with exact results will be given elsewhere. We are planning to ultimately apply this method to the two dimensional case, and hope to include the effects of holes.

Length dependence of electron transport through molecular wires--a first principles perspective.

PubMed

Khoo, Khoong Hong; Chen, Yifeng; Li, Suchun; Quek, Su Ying

2015-01-07

One-dimensional wires constitute a fundamental building block in nanoscale electronics. However, truly one-dimensional metallic wires do not exist due to Peierls distortion. Molecular wires come close to being stable one-dimensional wires, but are typically semiconductors, with charge transport occurring via tunneling or thermally-activated hopping. In this review, we discuss electron transport through molecular wires, from a theoretical, quantum mechanical perspective based on first principles. We focus specifically on the off-resonant tunneling regime, applicable to shorter molecular wires (<∼4-5 nm) where quantum mechanics dictates electron transport. Here, conductance decays exponentially with the wire length, with an exponential decay constant, beta, that is independent of temperature. Different levels of first principles theory are discussed, starting with the computational workhorse - density functional theory (DFT), and moving on to many-electron GW methods as well as GW-inspired DFT + Sigma calculations. These different levels of theory are applied in two major computational frameworks - complex band structure (CBS) calculations to estimate the tunneling decay constant, beta, and Landauer-Buttiker transport calculations that consider explicitly the effects of contact geometry, and compute the transmission spectra directly. In general, for the same level of theory, the Landauer-Buttiker calculations give more quantitative values of beta than the CBS calculations. However, the CBS calculations have a long history and are particularly useful for quick estimates of beta. Comparing different levels of theory, it is clear that GW and DFT + Sigma calculations give significantly improved agreement with experiment compared to DFT, especially for the conductance values. Quantitative agreement can also be obtained for the Seebeck coefficient - another independent probe of electron transport. This excellent agreement provides confirmative evidence of off-resonant tunneling in the systems under investigation. Calculations show that the tunneling decay constant beta is a robust quantity that does not depend on details of the contact geometry, provided that the same contact geometry is used for all molecular lengths considered. However, because conductance is sensitive to contact geometry, values of beta obtained by considering conductance values where the contact geometry is changing with the molecular junction length can be quite different. Experimentally measured values of beta in general compare well with beta obtained using DFT + Sigma and GW transport calculations, while discrepancies can be attributed to changes in the experimental contact geometries with molecular length. This review also summarizes experimental and theoretical efforts towards finding perfect molecular wires with high conductance and small beta values.

Negative Differential Resistance in Insulating Systems: From Molecules to Polymers

NASA Astrophysics Data System (ADS)

Pati, Swapan

2007-03-01

We have developed a microscopic theory to explain the negative differential resistance behavior in molecular bridges. This feature has been observed in many molecules with different on/off ratios, sharpness of the current peak and the critical bias. Our theory, based on simple dimer model (both Peierls and donor/acceptor) together with bias driven conformational/ electronic change, covers almost all the experimental characteristics for a large number of real molecular systems and encompasses all the theory that has been known till date. Similar argument is also extended to Mott insulator, where we find a large number of insulator/quasi-metal transitions in finite size chains and a thermodynamic insulator/metal transition in polymers due to the application of static electric field between two ends of the chain. The interplay between charge inhomogenities and electric field induced polarization will be discussed in a number of cases. We will also show that none of these transitions follow Landau-Zener mechanism. I shall also discuss our theoretical proposal for the experimental strategies to stabilize highly unstable and reactive metal clusters like Al4Li4 and their analogs. Reference: 1. S. Lakshmi and Swapan K. Pati, Phys. Rev. B 72, 193410 (2005). 2. S. Lakshmi, Ayan Datta and Swapan K. Pati, Phys. Rev. B 72, 045131 (2005). 3. S. Lakshmi and Swapan K. Pati, Spl on Nanosc and Tech, Pramana, 65, 593. (2005). 4. S. Sengupta, S. Lakshmi and Swapan K Pati, J. Phys. Cond. Mat. 18, 9189 (2006). 5. Swapan K. Pati and S. Ramasesha, J. Phys. Condens. Matter 16, 989 (2004). 6. S.Lakshmi and Swapan K. Pati, J. Chem. Phys. 121, 11998 (2004). 7. S. Dutta, S. Lakshmi and Swapan K Pati, Submitted (2006). 8. A. Datta and Swapan K. Pati, J. Am. Chem. Soc. 127, 3496 (2005). 9. Sairam S. M., A. Datta and Swapan K. Pati, J. Phys. Chem. B 110, 20098 (2006). 10. A. Datta, Sairam S. M. and Swapan K. Pati, Acc. Chem. Res. (to appear)

New theory for Mode I crack-tip dislocation emission

NASA Astrophysics Data System (ADS)

Andric, Predrag; Curtin, W. A.

2017-09-01

A material is intrinsically ductile under Mode I loading when the critical stress intensity KIe for dislocation emission is lower than the critical stress intensity KIc for cleavage. KIe is usually evaluated using the approximate Rice theory, which predicts a dependence on the elastic constants and the unstable stacking fault energy γusf for slip along the plane of dislocation emission. Here, atomistic simulations across a wide range of fcc metals show that KIe is systematically larger (10-30%) than predicted. However, the critical (crack tip) shear displacement is up to 40% smaller than predicted. The discrepancy arises because Mode I emission is accompanied by the formation of a surface step that is not considered in the Rice theory. A new theory for Mode I emission is presented based on the ideas that (i) the stress resisting step formation at the crack tip creates "lattice trapping" against dislocation emission such that (ii) emission is due to a mechanical instability at the crack tip. The new theory is formulated using a Peierls-type model, naturally includes the energy to form the step, and reduces to the Rice theory (no trapping) when the step energy is small. The new theory predicts a higher KIe at a smaller critical shear displacement, rationalizing deviations of simulations from the Rice theory. Specific predictions of KIe for the simulated materials, usually requiring use of the measured critical crack tip shear displacement due to complex material non-linearity, show very good agreement with simulations. An analytic model involving only γusf, the surface energy γs, and anisotropic elastic constants is shown to be quite accurate, serves as a replacement for the analytical Rice theory, and is used to understand differences between Rice theory and simulation in recent literature. The new theory highlights the role of surface steps created by dislocation emission in Mode I, which has implications not only for intrinsic ductility but also for crack tip twinning and fracture due to chemical interactions at the crack tip.

Observational Constraints on Lithospheric Rheology and Their Implications for Lithospheric Dynamics and Plate Tectonics

NASA Astrophysics Data System (ADS)

Zhong, S.; Watts, A. B.

2014-12-01

Lithospheric rheology and strength are important for understanding crust and lithosphere dynamics, and the conditions for plate tectonics. Laboratory studies suggest that lithospheric rheology is controlled by frictional sliding, semi-brittle, low-temperature plasticity, and high-temperature creep deformation mechanisms as pressure and temperature increase from shallow to large depths. Although rheological equations for these deformation mechanisms have been determined in laboratory settings, it is necessary to validate them using field observations. Here we present an overview of lithospheric rheology constrained by observations of seismic structure and load-induced flexure. Together with mantle dynamic modeling, rheological equations for high-temperature creep derived from laboratory studies (Hirth and Kohlstedt, 2003; Karato and Jung, 2003) satisfactorily explain the seismic structure of the Pacific upper mantle (Hunen et al., 2005) and Hawaiian swell topography (Asaadi et al., 2011). In a recent study that compared modeled surface flexure and stress induced by volcano loads in the Hawaiian Islands region with the observed flexure and seismicity, Zhong and Watts (2013) showed that the coefficient of friction is between 0.25 and 0.7, and is consistent with laboratory studies and also in-situ borehole measurements. However, this study indicated that the rheological equation for the low-temperature plasticity from laboratory studies (e.g., Mei et al., 2010) significantly over-predicts lithospheric strength and viscosity. Zhong and Watts (2013) also showed that the maximum lithospheric stress beneath Hawaiian volcano loads is about 100-200 MPa, which may be viewed as the largest lithospheric stress in the Earth's lithosphere. We show that the relatively weak lithospheric strength in the low-temperature plasticity regime is consistent with seismic observation of reactivated mantle lithosphere in the western US and the eastern North China. We discuss here the causes of this weakening in the context of the potential effects on laboratory studies of reduced grain size and Peierls stress on the low-temperature deformation regime.

Fluctuations quantiques et instabilites structurales dans les conducteurs a basse dimensionalite

NASA Astrophysics Data System (ADS)

Dikande, Alain Moise

Un engouement particulier s'est manifeste ces dernieres annees pour les systemes electroniques fortement correles, ce en rapport avec l'immense richesse de leurs proprietes physiques. En general, ces proprietes sont induites par la presence d'interactions entre electrons qui, combinees a la structure du reseau moleculaire, donnent parfois lieu a une tres grande variete de phases electroniques et structurales ayant des incidences directes sur les phenomenes de transport dans ces materiaux. Les systemes electroniques couples a un reseau moleculaire et designes systemes electron-phonon font partie de cette classe de materiaux qui ont recemment capte l'attention, en raison notamment de la competition entre plusieurs echelles d'energie dans un environnement caracterise par une forte anisotropie cristalline et une dynamique moleculaire assez importante. En effet, en plus des proprietes electroniques et structurales particulieres la dimensionalite de ces systemes contribue egalement a leur richesse. Ainsi, une tres forte anisotropie structurale peut rehausser de facon considerable l'importance des interactions entre electrons et entre molecules constituant le reseau au point ou la physique du systeme soit regie par de tres fortes fluctuations. Ce dernier contexte est devenu un domaine a part de la physique des systemes fortement correles, a savoir celui des les phenomenes critiques quantiques . Parmi les systemes electron-phonon, on retrouve les composes inorganique KCP et organique TTF-TCNQ decouverts durant les annees 70, et explores en profondeur a cause de leur tendance vers une instabilite du type onde de densite de charge a basse temperature. Ces composes, en general designes systemes de Peierls en reference a l'instabilite de leurs structures electroniques regie par le reseau moleculaire, ont recemment connu un regain d'interet a la lumiere des nouveaux developpements dans les techniques de caracterisation des structures electroniques ainsi que sur le plan de concepts tel le Liquide de Luttinger, propres aux systemes electroniques a une dimension. (Abstract shortened by UMI.)

Femtosecond Dynamics of the Photo-Induced Lattice Rearrangements in Quasi-One Halogen-Bridged Platinum Complexes

NASA Astrophysics Data System (ADS)

Suemoto, Tohru; Tomimoto, Shinichi; Matsuoka, Taira

Recent developments in femtosecond dynamics of the photoexcited state in quasi-one-dimensional platinum complexes [Pt(en)2][Pt(en)2X2] (ClO4)4 with X = Cl, Br and I are reviewed. The experimental results of time-resolved luminescence spectroscopy based on up-conversion technique are presented and analyzed in terms of a theory of wave-packet motion. An attempt to make a movie of wave-packet motion is mentioned. In Sec. 1, a brief introduction to the dynamics of the excited states in quasi-one-dimensional platinum complexes is given. It is stressed that this system can be a good model system for investigating the photo-induced structural phase transition. In order to describe a one-dimensional chain consisting of metal ions and halogen ions, the extended Peierls-Hubbard model is introduced in Sec. 2. The theoretical model of the relaxation dynamics in the excited states with a strong electron-lattice coupling is given in Sec. 3. The model is based on the interaction mode, which is appropriate for understanding the vibrational relaxation of localized centers in solids. Experimental backgrounds with some historical survey are given in Sec. 4. The recent experimental results of time-resolved luminescence for Pt-Cl, Pt-Br and Pt-I systems are presented in Secs. 5 to 8. The main result contains the direct observation of the wave-packet oscillation in the self-trapped excitons. The relaxation process observed in experiments has been successfully interpreted in terms of the model based on the interaction mode and the dynamical aspects are compared with the transient absorption measurements. The lifetime of the STE is shorter in Pt-X with heavier halogen ions. This behavior is discussed in relation with the non-radiative process leading to lattice rearrangements. In Secs. 9 and 10, visualization of the wave-packet form is presented. The basic behavior of the wave-packet is well understood in terms of a harmonic oscillator model. A non-exponential decay profiles are revealed from the center of gravity motion of the wave-packets. The exciton localization process is also discussed in the last section.

Temperature Dependence of the Mechanical Properties of Equiatomic Solid Solution Alloys with FCC Crystal Structures

DOE PAGES

Wu, Zhenggang; Bei, Hongbin; Pharr, George M.; ...

2014-10-03

We found that compared to decades-old theories of strengthening in dilute solid solutions, the mechanical behavior of concentrated solid solutions is relatively poorly understood. A special subset of these materials includes alloys in which the constituent elements are present in equal atomic proportions, including the high-entropy alloys of recent interest. A unique characteristic of equiatomic alloys is the absence of “solvent” and “solute” atoms, resulting in a breakdown of the textbook picture of dislocations moving through a solvent lattice and encountering discrete solute obstacles. Likewise, to clarify the mechanical behavior of this interesting new class of materials, we investigate heremore » a family of equiatomic binary, ternary and quaternary alloys based on the elements Fe, Ni, Co, Cr and Mn that were previously shown to be single-phase face-centered cubic (fcc) solid solutions. The alloys were arc-melted, drop-cast, homogenized, cold-rolled and recrystallized to produce equiaxed microstructures with comparable grain sizes. Tensile tests were performed at an engineering strain rate of 10 -3 s -1 at temperatures in the range 77–673 K. Unalloyed fcc Ni was processed similarly and tested for comparison. The flow stresses depend to varying degrees on temperature, with some (e.g. NiCoCr, NiCoCrMn and FeNiCoCr) exhibiting yield and ultimate strengths that increase strongly with decreasing temperature, while others (e.g. NiCo and Ni) exhibit very weak temperature dependencies. Moreover, to better understand this behavior, the temperature dependencies of the yield strength and strain hardening were analyzed separately. Lattice friction appears to be the predominant component of the temperature-dependent yield stress, possibly because the Peierls barrier height decreases with increasing temperature due to a thermally induced increase of dislocation width. In the early stages of plastic flow (5–13% strain, depending on material), the temperature dependence of strain hardening is due mainly to the temperature dependence of the shear modulus. In all the equiatomic alloys, ductility and strength increase with decreasing temperature down to 77 K. Keywords« less

Limits on rock strength under high confinement

NASA Astrophysics Data System (ADS)

Renshaw, Carl E.; Schulson, Erland M.

2007-06-01

Understanding of deep earthquake source mechanisms requires knowledge of failure processes active under high confinement. Under low confinement the compressive strength of rock is well known to be limited by frictional sliding along stress-concentrating flaws. Under higher confinement strength is usually assumed limited by power-law creep associated with the movement of dislocations. In a review of existing experimental data, we find that when the confinement is high enough to suppress frictional sliding, rock strength increases as a power-law function only up to a critical normalized strain rate. Within the regime where frictional sliding is suppressed and the normalized strain rate is below the critical rate, both globally distributed ductile flow and localized brittle-like failure are observed. When frictional sliding is suppressed and the normalized strain rate is above the critical rate, failure is always localized in a brittle-like manner at a stress that is independent of the degree of confinement. Within the high-confinement, high-strain rate regime, the similarity in normalized failure strengths across a variety of rock types and minerals precludes both transformational faulting and dehydration embrittlement as strength-limiting mechanisms. The magnitude of the normalized failure strength corresponding to the transition to the high-confinement, high-strain rate regime and the observed weak dependence of failure strength on strain rate within this regime are consistent with a localized Peierls-type strength-limiting mechanism. At the highest strain rates the normalized strengths approach the theoretical limit for crystalline materials. Near-theoretical strengths have previously been observed only in nano- and micro-scale regions of materials that are effectively defect-free. Results are summarized in a new deformation mechanism map revealing that when confinement and strain rate are sufficient, strengths approaching the theoretical limit can be achieved in cm-scale sized samples of rocks rich in defects. Thus, non-frictional failure processes must be considered when interpreting rock deformation data collected under high confinement and low temperature. Further, even at higher temperatures the load-bearing ability of crustal rocks under high confinement may not be limited by a frictional process under typical geologic strain rates.

Letters

NASA Astrophysics Data System (ADS)

2001-01-01

The Editor welcomes letters, by e-mail to ped@iop.org or by post to Dirac House, Temple Back, Bristol BS1 6BE, UK. Contents: Maths for physics? Help! Fire! Energy and mass Maths for physics? As a maths graduate working as a university research associate I should be well qualified to support my daughter, who has just started AS-level physics, with the maths she needs for the course. There seems to be little integration between the maths and physics departments, so that maths needed for physics has not yet been covered in maths lessons. This is a problem I remember from my own school days, but the shorter timescale and modular nature of the AS and A2 levels means that it is essential that this mismatch of knowledge is resolved now. I would like to know whether physics teachers in the UK have encountered this problem and whether there is a deficiency in the maths syllabus in relation to the requirements of the AS and A2 levels in Physics or whether this is a problem peculiar to my daughter's school. Eleanor Parent of A-level student, Sheffield, UK Help! Fire! Is there a crisis in physics education? Is physics didactics coming to an end? Yes and no. Being a delegate from Norway at the on-going conference Physics on Stage (6-10 November 2000) at CERN in Geneva, I have had the opportunity to discuss this with people from all over Europe. Yes, there is a crisis. (Look at the proceedings for details on this.) I'd like to take a broader look at this situation. Like Hari Seldon in Isaac Asimov's Foundation Trilogy, I believe that there is nothing like a real crisis to get things going... Famous is the quote from the American Patent Office around 1890: 'Everything has been invented that could be invented'. Fortunately, this spurred action. The Michelson and Morley experiment heralded a most exciting period for physics. Just a cosmic blink later we put a person on the Moon. Coming back to the crisis - I am certain that in the near future we will see an interesting development within curriculum, presentation, outlook and attitude towards physics. Vegard Engstrom Physics Education Student Trondheim, Norway Energy and mass I stand accused [1] of 'adding to the confusion which is rife in this topic area'. The topic in question is E = mc2, which is being discussed in connection with its appearance in A-level syllabuses. One may (as I sometimes do) have qualms that such a topic (with numerical questions) be taught to children with a background of classical physics only. However, it is there, and the article under discussion [2] was meant to provide a meaningful and helpful insight into an experiment that (a) cannot be described by Newtonian mechanics, and (b) prepares the ground for relativity. Cockroft and Walton, in the first transmutation of a nucleus by an accelerated proton, observed the following reaction: _1^1H + _3^7Li rightarrow _2^4He + _2^4He + 17 MeV The masses of the nuclei involved were known (measured by Aston [3]), the kinetic energy of the proton beam known, and the kinetic energies of the helium nuclei were measured. Even if relativity had not been invented, a classical physicist would have noticed that something non-Newtonian was going on-and come up with the observation that the kinetic energy 'gained' (ΔE) was related to the mass 'loss' (Δm) by c2. Further experimentation with other nuclei would have revealed the same connection: ΔE = (Δm)c2. This is a very clear, insightful, experimental example of a breakdown of Newtonian mechanics, one that an A-level student could appreciate with understanding and interest. Since the models/theories of physics are designed to describe experimental results and observations, he or she would be wanting to know what was happening to Newtonian physics. Whether or not the student was capable of appreciating relativity at this point, the insight that something is wrong with Newtonian mechanics would be firmly established. The points raised by Keith Atkin belong, in my opinion, at the later stage, when the first relativity course is being presented, and the relationship between mass and energy developed. His reference [4], 'Energy has mass' by Bondi and Spurgin, and a letter [5], 'Mass and energy' by Peierls, presenting a different point of view, provide food for thought. References [1] Atkin K 2000 Clarifying the concept Phys. Educ. 35 319 [2] Tudor Jones G 2000 Concern about post-16 A-level Phys. Educ. 35 250 [3] Aston F W 1927 Bakerian Lecture-A new mass-spectrograph and the whole number rule Proc. Roy. Soc. 115A 487 [4] Bondi H and Spurgin C B 1987 Energy has mass Phys. Bull. 38 62 [5] Peierls R 1987 Mass and energy Phys. Bull. 38 127 Goronwy Tudor Jones Lecturer School of Continuing Studies, The University of Birmingham

Nouvelles approches en theorie du champ moyen dynamique: le cas du pouvoir thermoelectrique et celui de l'effet orbital d'un champ magnetique

NASA Astrophysics Data System (ADS)

Arsenault, Louis-Francois

Les applications reliees a la generation d'energie motivent la recherche de materiaux ayant un fort pouvoir thermoelectrique (S). De plus, S nous renseigne sur certaines proprietes fondamentales des materiaux, comme, par exemple, la transition entre l'etat coherent et incoherent des quasi-particules lorsque la temperature augmente. Empiriquement, la presence de fortes interactions electron-electron peut mener a un pouvoir thermoelectrique geant. Nous avons donc etudie le modele le plus simple qui tient compte de ces fortes interactions, le modele de Hubbard. La theorie du champ moyen dynamique (DMFT) est tout indiquee dans ce cas. Nous nous sommes concentres sur un systeme tridimensionnel (3d) cubique a face centree (fcc), et ce, pour plusieurs raisons. A) Ce type de cristal est tres commun dans la nature. B) La DMFT donne de tres bons resultats en 3d et donc ce choix sert aussi de preuve de principe de la methode. C) Finalement, a cause de la frustration electronique intrinseque au fcc, celui-ci ne presente pas de symetrie particule-trou, ce qui est tres favorable a l'apparition d'une grande valeur de S. Ce travail demontre que lorsque le materiau est un isolant a demi-remplissage a cause des fortes interactions (isolant de Mott), il est possible d'obtenir de grands pouvoirs thermoelectriques en le dopant legerement. C'est un resultat pratique important. Du point de vue methodologique, nous avons montre comment la limite de frequence infinie de S et l'approche dite de Kelvin, qui considere la limite de frequence nulle avant la limite thermodynamique pour S, donnent des estimations fiables de la vraie limite continue (DC) dans les domaines de temperature appropriee. Ces deux approches facilitent grandement les calculs en court-circuit ant la necessite de recourir a de problematiques prolongements analytiques. Nous avons trouve que la methode de calcul a frequence infinie fonctionne bien lorsque les echelles d'energie sont relativement faibles. En d'autres termes, cette approche donne une bonne representation de S lorsque le systeme devient coherent. Les calculs montrent aussi que la formule Kelvin est precise lorsque la fonction spectrale des electrons devient incoherente, soit a plus haute temperature. Dans la limite Kelvin, S est essentiellement l'entropie par particule, tel que propose il y a longtemps. Nos resultats demontrent ainsi que la vision purement entropique de S est la bonne dans le regime incoherent, alors que dans le regime coherent, l'approche a frequence infinie est meilleure. Nous avons utilise une methode a la fine pointe, soit le Monte-Carlo quantique en temps continu pour resoudre la DMFT. Pour permettre une exploration rapide du diagramme de phase, nous avons du developper une nouvelle version de la methode des perturbations iterees pour qu'elle soit applicable aussi a forte interaction au-dela de la valeur critique de la transition de Mott. Un autre sujet a aussi ete aborde. L'effet orbital du champ magnetique dans les systemes electroniques fortement correles est une question tres importante et peu developpee. Cela est d'autant plus essentiel depuis la decouverte des oscillations quantiques dans les supraconducteurs a haute temperature (haut- Tc). Par desir de developper une methode la moins biaisee possible, nous avons derive la DMFT lorsqu'un champ se couplant a l'operateur energie cinetique par la substitution de Peierls est present. Ce type d'approche est necessaire pour comprendre entre autres l'effet de la physique de Mott sur des phenomenes tels que les oscillations quantiques. Nous avons obtenu un resultat tres important en demontrant rigoureusement que la relation d'auto-coherence de la DMFT et le systeme intermediaire d'impurete quantique restent les memes. L'effet du champ peut etre contenu dans la fonction de Green locale, ce qui constitue la grande difference avec le cas habituel. Ceci permet de continuer a utiliser les solutionneurs d'impuretes standards, qui sont de plus en plus puissants. Nous avons aussi developpe la methode pour le cas d'un empilement de plans bidimensionnels selon z, ce qui permet d'etudier l'effet orbital du champ dans des nanostructures et meme dans les materiaux massifs, si le nombre de plans est suffisant pour obtenir la limite tridimensionnelle. Mots cles : Pouvoir thermoelectrique, Theorie du Champ Moyen Dynamique, Modele de Hubbard, Effet orbital du champ magnetique, Electrons fortement correles, Materiaux quantiques, Theorie des perturbations iterees

Book Review:

NASA Astrophysics Data System (ADS)

Folacci, Antoine; Jensen, Bruce

2003-12-01

Thanks to its impressive success in the second half of the 20th century, both in high-energy physics and in critical phenomena, quantum field theory has enjoyed an abundant literature. We therefore greet yet another book on this subject with caution: what can a monograph on quantum field theory bring now that is new, either conceptually or pedagogically? But when it is written by a physicist such as Bryce DeWitt, who has made his own contribution to the collection of field theory books with The Global Approach to Quantum Field Theory, all suspicion is naturally abandoned. One knows in advance that this book can only lead to a genuine enrichment of the literature. DeWitt has made a formidable contribution to various areas of physics: general relativity, the interpretation of quantum mechanics, and most of all the quantization of non-Abelian gauge theories and quantum gravity. In addition, his pedagogical publications, especially the Les Houches schools of 1963 and 1983 [1, 2], have had a great impact on quantum field theory. All this makes the reader keen to pick up his new work and a deeper reading confirms the reviewer's initial enthusiasm. We must begin by alerting the potential readers of this book that it cannot be compared to any other book in the field (unless of course we are talking about references [1] and [2], of which the book under review is an extension and reworking). This uniqueness applies to both the scientific content and the way the ideas are presented. A quick description of this book and a brief explanation of its title should convince the reader of the book's unique quality. For DeWitt, a central concept of field theory is that of `space of histories'. For a field varphii defined on a given spacetime M, the set of all varphii(x) for all x in all charts of M defines its history. It is the space Phi of all possible histories (dynamically allowed or not) of the fields defined on M which is called the `space of histories' by DeWitt. If only bosonic fields are considered, the space of histories is an infinite-dimensional manifold and if fermionic fields are also present, it must be viewed as an infinite-dimensional supermanifold [3]. The fields can then be regarded as coordinates on these structures, and the geometrical notions of differentiation, metric, connections, measure, as well as the geodesics which can be defined on it, are of fundamental importance in the development of the formalism of quantum field theory. This is the so-called global approach to quantum field theory where time does not play any particular role, and quantization is then naturally realized covariantly using tools such as the Peierls bracket (a covariant generalization of Poisson bracket), the Schwinger variational principle and Feynman sums over histories. However, it should be noted that the boycott of canonical methods by DeWitt is not total: when he judges they genuinely illuminate the physics of a problem, he does not hesitate to descend from the global point of view and to use them. In a few words, we have in fact described the research program initiated by DeWitt forty years ago, which has progressively evolved in order to take into account the latest development of gauge theories. While the Les Houches Lectures of 1963 [1] were mainly concentrated on the formal structure and the quantization of Yang--Mills and gravitational fields, the present book also deals with more general gauge theories including those with open gauge algebras and structure functions, and therefore supergravity theories. More precisely, the book, more than a thousand pages in length, consists of eight parts and is completed by six appendices where certain technical aspects are singled out. An enormous variety of topics is covered, including the invariance transformations of the action functional, the Batalin--Vilkovisky formalism, Green's functions, the Peierls bracket, conservation laws, the theory of measurement, the Everett (or many worlds) interpretation of quantum mechanics, decoherence, the Schwinger variational principle and Feynman functional integrals, the heat kernel, aspects of quantization for linear systems in stationary and non-stationary backgrounds, the S-matrix, the background field method, the effective action and the Vilkovisky--DeWitt formalism, the quantization of gauge theories without ghosts, anomalies, black holes and Hawking radiation, renormalization, and more. It should be noted that DeWitt's book is rather difficult to read because of its great breadth. From the start he is faithful to his own view of field theory by developing a powerful formalism which permits him to discuss broad general features common to all field theories. He demands a considerable effort from the reader to penetrate his formalism, and a reading of Appendix~A which presents the basics of super-analysis is a prerequisite. To keep the reader on course, DeWitt offers a series of exercises on applications of global formalism in Part 8, nearly 200 pages worth. The exercises are to be worked in parallel with reading the text, starting from the beginning. It should be noted that these exercises previously appeared in references [1], [2] and [3], but here they have been worked out in some detail by the author. Before concluding, some criticisms. DeWitt has anticipated some criticism himself in the Preface, where he warns the reader that `this book is in no sense a reference book on quantum field theory and its application to particle physics. The selection of topics is idiosyncratic.' But the reviewers should add a few more remarks: (1) There are very few references. Of course, this is because the work is largely original. Even where the work of other researchers is presented, it has mostly been transformed by the DeWittian point of view. (2) There are very few diagrams, which sometimes hinders the exposition. In summary, in our opinion, this is one of the best books dealing with quantum field theory existing today. It will be of great interest for graduate and postgraduate students as well as workers in the domains of quantum field theory in flat and in curved spacetime and string theories. But we believe that the reader must have previously studied standard textbooks on quantum field theory and general relativity. Even with this preparation, it is by no means an easy book to read. However, the reward is to be able to share the deep and unique vision of the quantum theory of fields and its formalism by one of its greatest expositors. References [1] DeWitt B S 1965 Dynamical Theory of Groups and Fields (Les Houches Lectures 1963) (New York: Gordon and Breach) [2] DeWitt B S 1984 Relativity, Groups and Topology II (Les Houches Lectures 1983) ed R Stora and B S DeWitt (Amsterdam: North-Holland) [3] DeWitt B S 1994 Supermanifolds (Cambridge: Cambridge University Press)

Numerical modelling of lithospheric flexure in front of subduction zones in Japan and its role to initiate melt extraction from the LVZ.

NASA Astrophysics Data System (ADS)

Bessat, A.; Pilet, S.; Duretz, T.; Schmalholz, S. M.

2017-12-01

Petit-spot volcanoes were found fifteen years ago by Japanese researchers at the top of the subducting plate in Japan (Hirano 2006). This discovery is of great significance as it highlights the importance of tectonic processes for the initiation of intraplate volcanism. The location of these small lava flows is unusual and seems to be related to the plate flexure, which may facilitate the extraction of low degree melts from the base of the lithosphere, a hypothesis previously suggested to explain changes in electric and seismic properties at 70-90 km depth, i.e. within the low velocity zone (LVS) (Sifré 2014). A critical question is related to the process associated with the extraction of this low degree melts from the LVZ. First models suggested that extension associated to plate bending allows large cracks to propagate across the lithosphere and could promote the extraction of low degree melts at the base of the lithosphere (Hirano 2006 & Yamamoto 2014). However, the study of petit-spot mantle xenoliths from Japan (Pilet 2016) has demonstrated that low degree melts are not directly extracted to the surface but percolate, interact and metasomatize the oceanic lithosphere. In order to understand the melt extraction process in the region of plate bending, we performed 2D thermo-mechanical simulations of Japanese-type subduction. The numerical model considers viscoelastoplastic deformation. This allows the quantification of state of the stress, strain rates, and viscosities which will control the percolation of melt initially stocked at the base of the lithosphere. Initial results show that plate flexure changes the distribution of the deformation mechanism in the flexure zone, between 40 km to 80 km depth. A change of the dominant deformation mechanism from diffusion creep to dislocation creep and from there to Peierls creep was observed about 200 to 300 km from the trench. These changes are linked to the augmentation of the stresses in the flexure zone. At the base of the lithosphere diffusion creep is observed as a thin layer (20 km), which becomes smaller (10 km) as the subduction progresses in favour of the dislocation creep. Further work will be necessary to prove whether the associated stress distributions is compatible with the development of porosity waves, a critical process to extract melts in low porosity media.

Why Quark Rhymes with Pork

NASA Astrophysics Data System (ADS)

Mermin, N. David

2016-03-01

Part I. Reference Frame Columns, Physics Today, 1988-2009: 1. What's wrong with this Lagrangean? April 1988; 2. What's wrong with this library? August 1988; 3. What's wrong with these prizes? January 1989; 4. What's wrong with this pillow? April 1989; 5. What's wrong with this prose? May 1989; 6. What's wrong with these equations? October 1989; 7. What's wrong with these elements of reality? June 1990; 8. What's wrong with these reviews? August 1990; 9. What's wrong with those epochs? November 1990; 10. Publishing in computopia, May 1991; 11. What's wrong with those grants, June 1991; 12. What's wrong in computopia, April 1992; 13. What's wrong with those talks? November 1992; 14. Two lectures on the wave-particle duality, January 1993; 15. A quarrel we can settle, December 1993; 16. What's wrong with this temptation, June 1994; 17. What's wrong with this sustaining myth, March 1996; 18. The golemization of relativity, April 1996; 19. Diary of a Nobel guest, March 1997; 20. What's wrong with this reading, October 1997; 21. How not to create tigers, August 1999; 22. What's wrong with this elegance? March 2000; 23. The contemplation of quantum computation, July 2000; 24. What's wrong with these questions? February 2001; 25. What's wrong with this quantum world? February 2004; 26. Could Feynman have said this? May 2004; 27. My life with Einstein, December 2005; 28. What has quantum mechanics to do with factoring? April 2007; 29. Some curious facts about quantum factoring, October 2007; 30. What's bad about this habit, May 2009; Part II. Shedding Bad Habits: 31. Fixing the shifty split, Physics Today, July 2012; 32. What I think about Now, Physics Today, March 2014; 33. Why QBism is not the Copenhagen interpretation, lecture, Vienna, June 2014; Part III. More from Professor Mozart: 34. What's wrong with this book? Unpublished, 1992; 35. What's wrong with these stanzas? Physics Today, July 2007; Part IV. More to be said: 36. The complete diary of a Nobel guest, unpublished, 1996; 37. Elegance in physics, unpublished lecture, Minneapolis, 1999; 38. Questions for 2105, unpublished lecture, Zurich, 2005; Part V. Some People I've Known: 39. My life with Fisher, lecture, Rutgers University, 2001; 40. My life with Kohn, 2003, updated 2013; 41. My life with Wilson, lecture, Cornell University, 2014; 42. My life with Peierls, unpublished lecture, Santa Barbara, 1997; Part VI. Summing It Up: 43. Writing physics, lecture, Cornell University, 1999.

Numerical modelling of lithospheric flexure at subduction zones: what controls the formation of petit-spot volcanoes?

NASA Astrophysics Data System (ADS)

Bessat, Annelore; Pilet, Sébastien; Duretz, Thibault; Schmalholz, Stefan M.

2017-04-01

Petit-spot volcanoes were discovered fifteen years ago by Japanese researchers at the top of the down going plate in front of Japan (1). The location of these small lava flows is unusual, and seems related to the plate flexure in front of the subduction zone. Their formation seems, therefore, not to correspond to any classical type of volcanism such as MORB generation at mid ocean ridges, arc volcanism in subduction zones or intraplate volcanoes classically associated to deep mantle plumes. The discovery of petit-spot volcanoes is of great significance as it demonstrates, for the first time, that tectonic processes could generate intraplate volcanism and supports the existence of small-degree melts at the base of the lithosphere. First models for the formation of petit-spot volcanoes suggest that plate bending produces extension at the base of the lithosphere, thus allowing large cracks to propagate across the lithosphere. These cracks promote the extraction of low degree melts from the base of the lithosphere (2). However, the study of petit-spot mantle xenoliths from Japan (3) demonstrates that low degree melts are not directly extracted to the surface, but percolate and metasomatize the oceanic lithosphere. The aim of this study is to better understand the physical processes associated with the formation of petit-spot volcanoes. These thermo-mechanical processes will be studied using upper-mantle scale numerical simulations based on a 2D finite difference code. The numerical model considers viscoelastoplastic deformation; combination of laboratory-derived flow laws (e.g. diffusion and dislocation creep, Peierls creep) and heat transfer. The first step is to quantify the deformation processes that occur in the lithosphere and at the Lithosphere-Asthenosphere Boundary (LAB). The aims are to investigate, in particular, extensional deformation at the base of the lithosphere which is induced by plate flexure in front of a subduction zone. This study focuses on quantifying stresses, strain rates, and viscosities to evaluate the thermo-mechanical conditions which are important for the percolation of melt initially stocked at the base of the lithosphere. References (1) Hirano et al., 2006. Science 313, 1426-1428. (2) Yamamoto et al., 2014, Geology 42, 967-970. (3) Pilet et al., 2016, Nature Geoscience 9, 898-903.

Mirror Buckling Transitions in Freestanding Graphene Membranes Induced through Scanning Tunneling Microscopy

NASA Astrophysics Data System (ADS)

Schoelz, James K.

Graphene has the ability to provide for a technological revolution. First isolated and characterized in 2004, this material shows promise in the field of flexible electronics. The electronic properties of graphene can be tuned by controlling the shape of the membrane. Of particular interest in this endeavor are the thermal ripples in graphene membranes. Years of theoretical work by such luminaries as Lev Landau, Rudolf Peierls, David Mermin and Herbert Wagner have established that 2D crystals should not be thermodynamically stable. Experimental research on thin films has supported this finding. Yet graphene exists, and freestanding graphene films have been grown on large scales. It turns out that coupling between the bending and stretching phonons can stabilize the graphene in a flat, albeit rippled phase. These ripples have attracted much attention, and recent work has shown how to arrange these ripples in a variety of configurations. In this thesis, I will present work done using a scanning tunneling microscope (STM) to interact with freestanding graphene membranes. First I will present STM images of freestanding graphene and show how these images show signs of distortion under the electrostatic influence of the STM tip. This electrostatic attraction between the STM tip and the graphene sample can be used to pull on the graphene sample. At the same time, by employing Joule heating in order to heat graphene using the tunneling current, and exploiting the negative coefficient of thermal expansion, a repulsive thermal load can be generated. By repeatedly pulling on the graphene using the electrostatic potential, while sequentially increasing the setpoint current we can generate a thermal mirror buckling event. Slowly heating the graphene using the tunneling current, prepares a small convex region of graphene under the tip. By increasing thermal stress, as well as pulling using the out of plane electrostatic force, the graphene suddenly and irreversibly switches the sign of its curvature. This event is discovered using STM measurements and supplemented by molecular dynamics simulations. Finally, I will show how to characterize this transition using the famed Ising model. The ripples are modeled as individual Ising spins, which at low temperature exhibit antiferromagnetic coupling. By heating the graphene membrane, the strain increases, changing the antiferromagnetic coupling to ferromagnetic coupling, which characterizes the irreversible transition from a soft, flexible state to a rigid configuration.

Predicting seismic anisotropy in D'' from global mantle flow models

NASA Astrophysics Data System (ADS)

Nowacki, A. J.; Walker, A.; Forte, A. M.; Wookey, J.; Kendall, J. M.

2010-12-01

The strong seismic anisotropy of D'' revealed by measurement of shear wave splitting is commonly considered a signature of convectional flow in the lowermost mantle. However, the relationship between the nature of mantle flow and the seismic observations is unclear. In order to test the hypothesis that anisotropy is caused by a deformation-induced crystallographic preferred orientation, we combine 3D models of mantle flow, simulations of the deformation of polycrystalline composites, and new seismic data. We make use of an emerging suite of models of mantle dynamics, which invert data from mineral physics experiments, seismic P- and S-wave travel times, and geodynamic surface observations, to produce an estimate of the current global scale 3D flow in the silicate Earth. Seismic tomography---and hence these dynamic models---is particularly well-constrained beneath Central America because of fortuitous earthquake and seismometer locations. We trace particles through the flow models within three different regions of D'' beneath Central and North America and use the strain field from this tracing as boundary conditions for visco-plastic modelling of texture development in representative polycrystalline samples. In order to simulate texture development we calculate the orientation of each crystal in each sample at each step in the flow. Grain interactions are described using a self-consistent approach, where the crystal is considered embedded in a homogenous effective medium, representing the surrounding grains as an average of the whole sample. Parameters describing the single crystal plasticity (e.g. slip system activities) are chosen to agree with existing experimental results for the deformation of lower mantle minerals, or are taken from parameterisations of the Peierls-Nabarro model of dislocations parameterised using density functional theory. The calculated textures are then used to predict the elastic properties of the deforming lowermost mantle, and thus the magnitude and orientation of shear wave splitting accrued by S waves traversing this region in different directions. We present the first results, and compare them to recent multi-azimuth observations. This allows us to test the efficacy of proposed phase assemblages and slip systems to explain D'' anisotropy. Whilst there are large uncertainties in physical parameters of the deep Earth, we anticipate that the constraints we are able to place on these may allow us in the future to directly map deformation in D'' with anisotropy measurements, hence testing models of deep mantle thermodynamics.

Water-rich Martian mantle can account for the elastic thickness in Amazonian era

NASA Astrophysics Data System (ADS)

Katayama, I.; Matsuoka, Y.; Azuma, S.

2016-12-01

Although high water content in the Martian mantle is inferred from cosmochemistry, the direct measurements of water in the SNC meteorites are controversial, because hydrogen is a highly mobile element and the later terrestrial alteration can modify the primarily concentration in the Mars. On the one hand, water has a significant effect on the rock strength in both brittle and ductile fields; consequently, the presence of water can influence the elastic thickness that is primary controlled by stress distribution in the lithosphere. The Martian elastic lithosphere estimated from gravity and topography data indicates different thickness at the time of loading (e.g. McGovern et al. 2002). The increase of elastic thickness from Noachian to Hesperian is most likely related to the secular cooling in the Mars; however, the nearly constant elastic lithosphere in Amazonian cannot be explained by the thermal evolution alone. In this study, we applied recent rheological data to the Martian lithosphere and tested whether water can account for the elastic thickness seen in the Amazonian era. We incorporated the effect of pore fluid pressure in the brittle regime and Peierls mechanism in the ductile regime in the rheological model, which are not applied in the most previous calculation (e.g. Grott and Breuer 2008) but have a significant influence on the stress distribution in the lithosphere. Since the pore pressure reduces the effective normal stress on the fault plane, the maximum stress in the brittle regime is markedly decreased by the presence of pore fluid. The estimate of elastic lithosphere is dependent on thermal structure, and we used the heat production rate obtained from the Mars Odyssey spectrometry as thermal model (Hahn et al. 2011). Our results indicate the elastic thickness in Amazonian era of 120-170 km for dry condition and 80-110 km for wet condition. The thin elastic thickness calculated under wet environments is a result of significant reduction of flexure moment in the lithosphere. Our model indicates that water-rich Martian lithosphere can be responsible for the observed elastic thickness in Amazonian. However, the model is highly sensitive to the thermal structure and curvature, and more realistic data of heat flow targeted by the Insight mission would provide the robust water concentration in the Martian mantle.

Chain Dynamics in Magnetorheological Suspensions

NASA Technical Reports Server (NTRS)

Gast, A. P.; Furst, E. M.

1999-01-01

Magnetorheological (MR) suspensions are composed of colloidal particles which acquire dipole moments when subjected to an external magnetic field. At sufficient field strengths and concentrations, the dipolar particles rapidly aggregate to form long chains. Subsequent lateral cross-linking of the dipolar chains is responsible for a rapid liquid-to-solid-like rheological transition. The unique, magnetically-activated rheological properties of MR suspensions make them ideal for interfacing mechanical systems to electronic controls. Additionally, the ability to experimentally probe colloidal suspensions interacting through tunable anisotropic potentials is of fundamental interest. Our current experimental work has focused on understanding the fluctuations of dipolar chains. It has been proposed by Halsey and Toor (HT) that the strong Landau-Peierls thermal fluctuations of dipolar chains could be responsible for long-range attractions between chains. Such interactions will govern the long-time relaxation of MR suspensions. We have synthesized monodisperse neutrally buoyant MR suspensions by density matching stabilized ferrofluid emulsion droplets with D2O. This allows us to probe the dynamics of the dipolar chains using light scattering without gravitational, interfacial, and polydispersity effects to resolve the short-wavelength dynamics of the dipolar chains. We used diffusing wave spectroscopy to measure these dynamics. The particle displacements at short times that show an independence to the field strength, but at long times exhibit a constrained, sub-diffusive motion that slows as the dipole strength is increased. The experiments are in good qualitative agreement with Brownian dynamics simulations of dipolar chains. Although there have been several important and detailed studies of the structure and interactions in MR suspensions, there has not been conclusive evidence that supports or contradicts the HT model prediction that long-range interactions exist between fluctuating chains of dipolar particles. Resolving this issue would contribute greatly to the understanding of these interesting and important materials. We have begun to test the predictions of the HT model by both examining the dynamics of individual chains and by measuring the forces between dipolar chains directly to accurately and quantitatively assess the interactions that they experience. To do so, we employ optical trapping techniques and video-microscopy to manipulate and observe our samples on the microscopic level. With these techniques, it is possible to observe chains that are fluctuating freely in three-dimensions, independent of interfacial effects. More importantly, we are able to controllably observe the interactions of two chains at various separations to measure the force-distance profile. The techniques also allow us to study the mechanical properties of individual chains and chain clusters. Our work to this point has focused on reversibly-formed dipolar chains due to field induced dipoles where the combination of this chaining, the dipolar forces, and the hydrodynamic interactions that dictate the rheology of the suspensions. One can envision, however, many situations where optical, electronic, or rheological behavior may be optimized with magneto-responsive anisotropic particles. Chains of polarizable particles may have the best properties as they can coil and flex in the absence of a field and stiffen and orient when a field is applied. We have recently demonstrated a synthesis of stable, permanent paramagnetic chains by both covalently and physically linking paramagnetic colloidal particles. The method employed allows us to create monodisperse chains of controlled length. We observed the stability, field-alignment, and rigidity of this new class of materials. The chains may exhibit unique rheological properties in an applied magnetic field over isotropic suspensions of paramagnetic particles. They are also useful rheological models as bead-spring systems. These chains form the basis for our current experiments with optical traps.

High attenuation in MgSiO3 post-perovskite due to [100] dislocation glide under D'' conditions: an atomic scale study

NASA Astrophysics Data System (ADS)

Cordier, P.; Goryaeva, A.; Carrez, P.

2016-12-01

Dislocation motion in crystalline materials represents one of the most efficient mechanisms to produce plastic shear, the key mechanism for CPO development. Previous atomistic simulations show that MgSiO3 ppv is characterized by remarkably low lattice friction opposed to the glide of straight [100] screw dislocations in (010), while glide in (001) requires one order of magnitude larger stress values [1]. At finite temperature, dislocation glide occurs through nucleation and propagation of kink-pairs, i.e. dislocation does not move as a straight line, but partly bows out over the Peierls potential. We propose a theoretical study of a kink-pair formation mechanism for [100] screw dislocations in MgSiO3 ppv employing the line tension (LT) model [2] in conjunction with ab-initio atomic-scale modeling. The dislocation line tension, which plays a key role in dislocation dynamics, is computed at atomic scale as the energy increase resulting from individual atomic displacements due to the nucleation of a bow out. The estimated kink-pair formation enthalpy gives an access to evolution of critical resolved shear stress (CRSS) with temperature. Our results clearly demonstrate that at the lower mantle conditions, lattice friction in ppv vanishes for temperatures above ca. 600 K, i.e. ppv deforms in the athermal regime in contrast to the high-lattice friction bridgmanite [3]. Moreover, in the Earth's mantle, high-pressure Mg-ppv can be expected to be as ductile as MgO. Our simulations demonstrate that ppv contributes to a weak layer at the base of the mantle which is likely to promote alignment of (010) planes. In addition to that, we show that the high mobility of [100] dislocations results in a decrease of the apparent shear modulus (up to 15%) which contributes to a decrease of the shear wave velocity of about 7% and suggest that ppv induces energy dissipation and strong seismic attenuation in the D" layer. References[1] Goryaeva A, Carrez Ph & Cordier P (2015) Modeling defects and plasticity in MgSiO3 post-perovskite: Part 2 - screw and edge [100] dislocations. Phys. Chem. Miner. 45:793-803 [2] Seeger A (1984) in "Dislocations", CNRS, Paris, p. 141. [3] Kraych A, Carrez Ph & Cordier P (2016) On dislocation glide in MgSiO3 bridgmanite at high pressure and high-temperature. Earth Planet. Sci. Lett. submitted.

Physics in one dimension

NASA Astrophysics Data System (ADS)

van Houselt, A.; Schäfer, J.; Zandvliet, H. J. W.; Claessen, R.

2013-01-01

With modern microelectronics moving towards smaller and smaller length scales on the (sub-) nm scale, quantum effects (apart from band structure and band gaps) have begun to play an increasingly important role. This especially concerns dimensional confinement to 2D (high electron mobility transistors and integer/fractional quantum Hall effect physics, graphene and topological insulators) and 1D (with electrical connections eventually reaching the quantum limit). Recent developments in the above-mentioned areas have revealed that the properties of electron systems become increasingly exotic as one progresses from the 3D case into lower dimensions. As compared to 2D electron systems, much less experimental progress has been achieved in the field of 1D electron systems. The main reason for the lack of experimental results in this field is related to the difficulty of realizing 1D electron systems. Atom chains created in quantum mechanical break junction set-ups are too short to exhibit the typically 1D signatures. As an alternative, atomic chains can be produced on crystal surfaces, either via assembling them one-by-one using a scanning tunnelling microscope or via self-assembly. The drawback of the latter systems is that the atomic chains are not truly 1D since they are coupled to the underlying crystal and sometimes even to the neighbouring chains. In retrospect, this coupling turns out to be an absolute necessity in the experiment since true 1D systems are disordered at any non-zero temperature [1]. The coupling to the crystal and/or neighbouring chains shifts the phase transition, for example, a Peierls instability, to a non-zero temperature and thus allows experiments to be performed in the ordered state. Here, we want to emphasize that the electronic properties of the 1D electron system are fundamentally different from its 2D and 3D counterparts. The Fermi liquid theory, which is applicable to 2D and 3D electron systems, breaks down spectacularly in the 1D case and should be replaced by the Luttinger liquid theory [2, 3]. In 1D electron systems electron-electron interactions play a very prominent role, and one of the most exciting predictions is that the electron loses its identity and separates into two collective excitations of the quantum mechanical many body system: a spinon that carries spin without charge, and a holon that carries the positive charge of a hole without its spin. In this special section, we have attempted to collect a series of papers that gives an impression of the current status of this rapidly evolving field. The first article is a comprehensive review by Kurt Schönhammer that provides the reader with an introduction into the exciting theory of the 1D electron system as well as its mathematical formalism. Acknowledgments We would like to thank the editorial staff of Journal of Physics: Condensed Matter for their help in producing this special section. We hope that it conveys some of the excitement and significance of this rapidly emerging field. References [1]Mermin N D and Wagner H 1966 Phys. Rev. Lett. 17 1133 [2]Haldane F D M 1981 J. Phys. C: Solid State Phys. 14 2585 [3]Voit J 1995 Rep. Prog. Phys. 58 977 Physics in one dimension contents Physics in one dimensionA van Houselt, J Schäfer, H J W Zandvliet and R Claessen Physics in one dimension: theoretical concepts for quantum many-body systemsK Schönhammer Local density of states of the one-dimensional spinless fermion modelE Jeckelmann Local spectral properties of Luttinger liquids: scaling versus nonuniversal energy scalesD Schuricht, S Andergassen and V Meden Spin ladders and quantum simulators for Tomonaga-Luttinger liquidsS Ward, P Bouillot, H Ryll, K Kiefer, K W Krämer, Ch Rüegg, C Kollath and T Giamarchi Peierls to superfluid crossover in the one-dimensional, quarter-filled Holstein modelM Hohenadler and F F Assaad Pressure-dependent structural and electronic properties of quasi-one-dimensional (TMTTF)2PF6E Rose, C Loose, J Kortus, A Pashkin, C A Kuntscher, S G Ebbinghaus, M Hanfland, F Lissner, Th Schleid and M Dressel Photoemission spectroscopy and the unusually robust one-dimensional physics of lithium purple bronzeL Dudy, J D Denlinger, J W Allen, F Wang, J He, D Hitchcock, A Sekiyama and S Suga Luttinger liquid behaviour of Li0.9Mo6O17 studied by scanning tunnelling microscopyT Podlich, M Klinke, B Nansseu, M Waelsch, R Bienert, J He, R Jin, D Mandrus and R Matzdorf Mn-silicide nanostructures aligned on massively parallel silicon nano-ribbonsPaola De Padova, Carlo Ottaviani, Fabio Ronci, Stefano Colonna, Bruno Olivieri, Claudio Quaresima, Antonio Cricenti, Maria E Dávila, Franz Hennies, Annette Pietzsch, Nina Shariati and Guy Le Lay Iridium silicide nanowires on Si(001) surfacesNuri Oncel and Dylan Nicholls Structure and growth of quasi-one-dimensional YSi2 nanophases on Si(100)V Iancu, P R C Kent, S Hus, H Hu, C G Zeng and H H Weitering Metallic rare-earth silicide nanowires on silicon surfacesMario Dähne and Martina Wanke One-dimensional collective excitations in Ag atomic wires grown on Si(557)U Krieg, C Brand, C Tegenkamp and H Pfnür Interfering Bloch waves in a 1D electron systemR Heimbuch, A van Houselt, M Farmanbar, G Brocks and H J W Zandvliet Au-induced quantum chains on Ge(001)—symmetries, long-range order and the conduction pathC Blumenstein, S Meyer, S Mietke, J Schäfer, A Bostwick, E Rotenberg, R Matzdorf and R Claessen

Seasonal Changes in Estuarine Dissolved Organic Matter Due to Variations in Discharge, Flushing Times and Wind-driven Mixing Events

NASA Astrophysics Data System (ADS)

Dixon, Jennifer Louise

Estuaries are highly productive habitats that transport and transform organic matter (OM), experience large changes in ionic composition and act as a transition zone between terrestrial and marine environments (Paerl et al. 1998; Markager et al. 2011; Osburn et al. 2012). OM source and matrix effects (such as salinity and pH) influence the chemical structure of DOM in estuaries and therefore affect its bioavailability, photo-reactivity, and its overall fate in these systems (Jaffe et al. 2004; Boyd et al. 2010; Pace et al. 2012; Osburn et al. 2012; Cawley et al. 2013). Within estuaries, dissolved organic matter (DOM) is a heterogeneous mixture of aromatic and aliphatic compounds, and its composition in aquatic systems varies spatially and temporally with source (Bauer and Bianchi 2011). However, the main source of DOM in estuaries, rivers and other aquatic systems, originates from vascular plant detritus, soil humus, older fossil (i.e., petrogenic) organic carbon, black carbon, marine OM and in situ production (Hedges 2002; Houghton 2007; Bauer and Bianchi 2011). Chromophoric dissolved organic matter (CDOM), the light absorbing fraction of DOM, can be characterized using optical methods such as absorption and fluorescence spectroscopy (e.g. Coble, 1996; Stedmon and Markager, 2003). By analyzing the spatial and temporal variability of DOM and CDOM within estuaries, information pertaining to OM source and fate across the freshwater-marine continuum can be obtained. These methods offer an inexpensive, non-destructive means for obtaining sensitive measurements of a diverse group of organic compounds. By using this technology to analyze the spatial and temporal variability of CDOM within estuaries, information pertaining to OM source and fate across the freshwater-marine continuum can be obtained (Fellman et al. 2011; Osburn et al. 2012; Murphy et al. 2014). Chemical biomarkers are also routinely used to identify DOM sources in coastal waters. Examples are carbon stable isotopes (Bauer, 2002) and lignin (e.g., Benner and Opsahl, 2001; Harvey and Mannino, 2001). Marine DOM derived from phytoplankton typically has carbon stable isotope (delta13C) values that range from --20 to --22‰, while terrestrial DOM derived from C3 land plants typically have delta13C values that range from --26 to --28‰ (Bauer, 2002). Lignin is an important component of vascular plants, thus making it a unique geochemical biomarker, which can be used to trace the fate of terrestrial DOM in coastal seawater (e.g., Hernes and Benner, 2003; Walker et al. 2009; Osburn and Stedmon, 2011). Further, the ratios of the different phenolic compounds derived from the oxidation of lignin can be used to distinguish between plant sources (e.g. angiosperm vs. gymnosperm, or woody vs. non-woody tissue) and the extent of exposure to degradation (Hedges et al. 1988). The highly productive, eutrophic waters of the Neuse River Estuary (NRE), in eastern North Carolina, USA, serve as a transition zone for terrigenous DOM between the head of the Neuse River and Pamlico Sound. Previous studies have determined that the NRE is dominated by inputs from riverine discharge, yet very clear shifts in DOM quality are apparent as discharge varied (Paerl et al. 1998; Osburn et al. 2012). Furthermore, flushing times within the NRE will aid in determining whether DOM is primarily autochthonous or allochthonous and if it is processed internally or transported downstream to the Pamlico Sound (Paerl et al. 1998; Mari et al. 2007, Peierls et al. 2012). Therefore, the main sources of DOM and its composition can change throughout an estuary depending on the hydrodynamic conditions. For example, increases in flushing time may allow for the accumulation of autochthonous DOM because of (1) planktonic communities within the water column having more time to utilize nutrients within the system, resulting in phytoplankton blooms and (2) lower inputs of allochthonous OM from the NRE's watershed (Dixon et al. accepted). Therefore, the main sources of DOM and its composition can change throughout an estuary depending on the hydrodynamic conditions.

Monte Carlo and mean-field studies of phase evolution in concentrated surfactant solutions

NASA Astrophysics Data System (ADS)

Bohbot, Yardena; Ben-Shaul, Avinoam; Granek, Rony; Gelbart, William M.

1995-11-01

A two-dimensional lattice model, originally introduced by Granek et al. [J. Chem. Phys. 101, 4331 (1994)], is used to demonstrate the intricate coupling between the intramicellar interactions that determine the optimal aggregation geometry of surfactant molecules in dilute solution, and the intermicellar interactions that govern the phase behavior at higher concentrations. Three very different scenarios of self-assembly and phase evolution are analyzed in detail, based on Monte Carlo studies and theoretical interpretations involving mean-field, Landau-Ginzburg, Bethe-Peierls, and virial expansion schemes. The basic particles in the model are ``unit micelles'' which, due to spontaneous self-assembly or because of excluded area interactions, can fuse to form larger aggregates. These aggregates are envisaged as flat micelles composed of a bilayerlike body surrounded by a curved semitoroidal rim. The system's Hamiltonian involves one- through four-body potentials between the unit micelles, which account for their tendency to form aggregates of different shapes, e.g., elongated vs disklike micelles. Equivalently, the configurational energy of the system is a sum of micellar self-energies involving the packing free energies of the constituent molecules in the bilayer body and in rim segments of different local curvature. The rim energy is a sum of a line tension term and a 1D curvature energy which depends on the rim spontaneous curvature and bending rigidity. Different combinations of these molecular parameters imply different optimal packing geometries and hence different self-assembly and phase behaviors. The emphasis in this paper is on systems of ``curvature loving'' amphiphiles which, in our model, are characterized by negative line tension. The three systems studied are: (i) A dilute solution of stable disklike micelles which, upon increasing the concentration, undergoes a first-order phase transition to a continuous bilayer with isolated hole defects. An intermediate modulated ``checkerboard'' phase appears under certain conditions at low temperatures. (ii) A system of unit micelles which in dilute solution tend to associate into linear micelles. These micelles are rodlike at low temperatures, becoming increasingly more flexible as the temperature increases. Upon increasing the concentration the micelles grow and undergo (in 2D) a continuous transition into nematic and ``stripe'' phases of long rods. At still higher concentrations the micellar stripes fuse into continuous sheets with line defects. (iii) A system in which, already in dilute solution, the micelles favor the formation of branched aggregates, analogous to the branched cylindrical micelles recently observed in certain surfactant solutions. As the concentration increases the micelles associate into networks (``gels'') composed of a mesh of linear micelles linked by ``T-like'' intermicellar junctions. The network may span the entire system or phase separate and coexist with a dilute micellar phase, depending on the details of the molecular packing parameters.

Symmetry-Breaking Transitions in RECuAs 2-xP x (RE=Sm, Gd, Ho, and Er)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mozharivskyj, Yurij

Structural changes resulting in lower symmetries can be understood in terms of electronic instabilities and Coulomb interactions. The interplay of these two interrelated factors is complicated and difficult to analyze. The RECuAs 2-xP x phases, because of the variation in the chemical content (As/P substitution), allow, with the aid of band structures, Madelung energies and Landau theory, a partial unraveling of the forces important in the symmetry-breaking transitions in RECuAs 2-xP x (RE = Sm, Gd, Ho and Er). Distortions of the P layers in SmCu 1.15P 2, GdCuP 2.20 and ErCuP 2 are usefully thought of asmore » generalized Peierls distortions, i.e., they lower the electronic (and total) energy and lead to more stable structures. On the other hand, the P4/nmm → Pmmn transitions, which are observed in all studied arsenophosphide series and occur upon substitution of P for As, originate from the B1g vibrational mode and are structural adaptations to smaller P atoms. These transitions provide tighter atomic packing and better Coulomb interactions. Configurational contribution to the entropy becomes important in stabilizing the mixed occupancy in the RECuAs 2-xP x arsenophosphides. While geometric and electronic factors favor separation of the As and P atoms over two different crystallographic sites, configurational entropy stabilizes the As/P mixing on these two sites.;Progress in the research on RECuAs 2-xP x was dependent upon the ability of Landau theory to predict, explain and dismiss structural models and transitions. The space group Pmmn (arising from the B 1g vibrational mode) in all mixed arsenophosphides and the existence of these mixed arsenophosphides followed from the analysis of GdCuAs 2 and GdCuP 2, using Landau theory. The impossibility of obtaining the high-symmetry structure (P4/nmm) and the low symmetry structure (Pnmm) at the same temperature for the displacive continuous symmetry-breaking transition P4/ nmm → Pmmn led to the conclusion, later experimentally proven, that the tetragonal structures of the SmCu 1+δAs 2-xP x arsenophosphides are stabilized by additional Cu atoms. On the other hand, the coexistence of the two structures with the P2/ n and Cmmm symmetries at two samples indicated that the structural change from the SmCuP 2 structure (P2/ n) to the SmCu 1.15P 2 (Cmmm) structure is first-order and that this transition does not occur continuously upon introducing Cu atoms into the SmCuP 2 structure.« less

Light harvesting for quantum solar energy conversion

NASA Astrophysics Data System (ADS)

Markvart, Tomas

2000-05-01

Despite wide structural and functional differences, the laws that govern quantum solar energy conversion to chemical energy or electricity share many similarities. In the photosynthetic membrane, in common with semiconductor solar cells, the conversion process proceeds from the creation of electron-hole pairs by a photon of light, followed by charge separation to produce the required high-energy product. In many cases, however, mechanisms are needed to enhance the optical absorption cross-section and extend the spectral range of operation. A common way of achieving this is by light harvesting: light absorption by a specialised unit which transfers the energy to the conversion apparatus. This paper considers two examples of light harvesting - semiconductor solar cells and the photosynthetic apparatus - to illustrate the basic operation and principles that apply. The existence of a light harvesting unit in photosynthesis has been known since the early 1930's but details of the process - relating, in particular, to the relationship between the structure and spectral properties - are still being unravelled. The excitation energy carriers are excitons but the precise nature of the transport - via the solid state Frenkel-Peierls variety or by Förster's resonant energy transfer - is still subject to debate. In semiconductor solar cells, the energy of the absorbed photon is collected by minority carriers but the broad principles remain the same. In both cases it is shown that the rate of energy conversion is described by a law which parallels the Shockley's solar cell equation, and the light harvesting energy collection is subject to reciprocity relations which resemble Onsager's reciprocity relations between coefficients which couple appropriate forces and flows in non-equilibrium thermodynamics. Differences in the basic atomic make-up in the two systems lead to different energy transport equations. In both cases, however, similar mathematical techniques based on Green's functions can be used to advantage. The Green's function provides a convenient vehicle for the determination of the probability of energy collection - known as the trapping probability in the photosynthetic unit. Using the reciprocity relation, both quantities are shown to be closely related to the distribution of the energy carriers in the dark. The collection probability can then be discussed in detail, by solving the semiconductor device equations in the case of solar cell, and by linking the Green's function formalism to the random walk model in the case of the photosynthetic unit. The concept of resonant energy transfer is beginning to enter the arena of solid-state optoelectronics. It is an aim of this paper to show that similar phenomena - which exist in the domain of bioenergetics - can throw new light on a range of energy transfer and collection processes that are of considerable importance in many modern optoelectronic devices.

Applications of zeta functions and other spectral functions in mathematics and physics: a special issue in honour of Stuart Dowker's 75th birthday Applications of zeta functions and other spectral functions in mathematics and physics: a special issue in honour of Stuart Dowker's 75th birthday

NASA Astrophysics Data System (ADS)

Dowker, Fay; Elizalde, Emilio; Kirsten, Klaus

2012-09-01

John Stuart Dowker was born in Sheffield, Yorkshire, on 18 March 1937. His life, therefore, was very much influenced by the Second World War. This is evident as his father died on active service in 1945, after being called up in 1941. His grandfather also died shortly afterwards, so he did not know either of them very well. Nevertheless, it seems that he picked up a positive attitude towards natural sciences as both were technically minded. His mother later provided, often from borrowed money, all the necessary intellectual food in forms of chemistry sets, slide rules and other things that a boy needed to develop his interests. Stuart scored excellently in the 11-plus exam, which was used to decide the type of school a pupil should attend after primary school. Although Stuart was generally allowed to do what he wanted, his mother insisted that he chose King Edward VII Grammar School (KES), the top school in Sheffield at the time. KES allowed Stuart to fully develop his intellectual abilities, and after the S-level exam he received a prestigious state scholarship which allowed him to study at any university in the country. He picked Nottingham over other possibilities, mainly because of his interest in electronics and because of the relative proximity to his family. In Nottingham, where he stayed from 1955 to 1958, his research concentration turned out to be mostly solid state physics. But with time on his hands, Stuart raided the library and taught himself things like complex analysis and quantum mechanics, with de Broglie's La mécanique ondulatoire [1] as one of his favorites. Remarkably, this book already contains a discussion of quantization on curved configuration spaces, a setting so relevant in Stuart's later career. Stuart wanted to investigate quantum field theory for his doctoral thesis. So he wrote, among others, to Rudolph Peierls in Birmingham, and, after being interviewed by Peierls himself and J G Valatin, he received an offer of a PhD position. He went to Birmingham in 1958, where his supervisor was Leonardo Castillejo, best known from the Castillejo-Dalitz-Dyson-ambiguity see [2]. His thesis involved stripping theory, and on this topic he wrote his first ever publication [3]. Takeaways from that time were that sometimes one simply has to do what one is told, and even more importantly, sometimes one has to get on with a calculation and 'just roll through it'. It was also around that period that Stuart started to learn quantum field theory properly following the developments of Feynman. After his PhD, it was Peierls who helped him to find a position at the University of Pennsylvania in Philadelphia in 1961, which he accepted before he received an offer from CERN. In retrospect, this was probably fortunate as it is where he met his wife, Pwu Yih, to whom he has been married for nearly 50 years. Scientifically he remained somewhat isolated there and spent much of his time learning more about quantum field theory, for example by reading Bogoliubov and Shirkov [4]. His entry point for general relativity was Eddington's The Mathematical Theory of Relativity [5], which together with the works of Julian Schwinger and Bryce de Witt were the most influential ones at that time. A shift of focus to questions in quantum field theory in curved space time took place. After his stay in Philadelphia, in 1963, helped by connections between Abe Klein and Brian Flowers, he went to the University of Manchester, where he remains to this day. This period was only briefly interrupted by a sabbatical in 1978 to 1979 at Austin following an invitation by Bryce de Witt. Looking back, it seems there were two major driving forces or principles that determined much of Stuart's selection of research projects. One of them is the method of images, about which he says: '...it intrigued me that one problem (charge + plane) could be got from another (just charge) by geometrical reasoning plus uniqueness. Thomson's book [6] took this further. Chapter 5 is devoted to the image and inversion methods and I must have read this closely as there are lots of marginal notes...' The second principle can be read off from the following quote: 'After reading Eddington circa 1960 it was clear to me (and others of course) there is a strong analogy (at least) between gravitation and electromagnetism ... (His work has very strongly influenced me.) So I played a game of asking for the gravitational analogues of existing electromagnetic concepts. The basic analogue is between field strength/charge and curvature/spin... [in that] ...spin, in general relativity, plays the passive role that charge plays in electromagnetism in the sense that it is the spin-curvature coupling that knocks a particle off a geodesic.' It is quite amazing how much of Stuart's work can be traced back to these principles. This is briefly explained in the following by describing some of his most important works. His most cited work [7] fits this bill and can be seen as doing what Julian Schwinger did in [8], for a constant electromagnetic field in the gravitational setting. In more detail he noticed Schulman's work on propagators on the three sphere [9], which he extended to Lie groups; see [10, 11]. He then noticed that having exact propagators, work like Schwinger's could be done and de Sitter space was a natural 'curved' candidate. The paper is best known for the mathematical technique introduced, namely for the zeta function method much used since for the computation of singular quantum field theoretic quantities like effective actions and the Casimir energy. The motivation for introducing this scheme goes back to reading an article of I M Gel'fand about some number theory problem involving zeta functions, image sums, propagators etc. How could an object occurring with other objects physicists were using all the time not be useful? It turned out to be very useful, although in this paper the method was only introduced but actually not used! This is probably the reason that his paper did not receive the same recognition as the one by Hawking [12], where zeta function regularization was mentioned in the title and where it was actually applied to examples in the article. Of course, Stuart's and Raymond's paper hit the pulse of the time in that after Stephen Hawking's announcement about Hawking radiation [13], the quantum field theory in curved space-time frenzy began. He had been interested in that subject for a while, the most important influence being de Witt's Les Houches lectures and also Chris Isham, who introduced him to Dennis Sciama's Oxford group, including Philip Candelas and Derek Raine, in 1973. The project about de Sitter space got somewhat delayed by work on path integrals and the ordering problem until Ray Critchley came by looking for a PhD topic. Several more of his best known papers are in the context of quantum field theory in curved spacetime. In the article [14], conformal transformations play a fundamental role. They are used to transform static manifolds to ultra-static ones where a high-temperature expansion of the effective action can be done. The result has since been rediscovered many times for special cases. In the process they also showed results about the conformal transformation of heat kernel coefficients claimed later on by mathematicians. The paper by Kennedy, Critchley and Dowker [15] belongs in the same context. Deutsch and Candelas had shown the occurrence of non-integrable singularities near boundaries of the Casimir energy densities, which made it impossible to obtain global energies by naively integrating local quantities. To resolve that problem, the needed surface counterterms for an arbitrarily shaped smooth boundary in curved space were computed. How does the paper [16] fit into the general scheme? The seed to considering this topic was probably planted when Yakir Aharonov was visiting Birmingham in 1958. In the Aharonov-Bohm effect we have an electromagnetic field with finite extension that impacts particles never entering that region. What is the gravitational analogue for that situation? The analogue concerns the impact a localized curvature has, and the cone is an excellent example to shed light on that question. Related to the method of images, Stuart has done an enormous amount of work on the influence of topology and curvature on quantum field theory. An example is [17], where the vacuum stress-energy tensor for Clifford-Klein forms of the flat or spherical type were computed. Another strand we would like to mention is Stuart's interest in higher spin equations. In [18], Steven Weinberg wrote down a set of higher spin equations that took his fancy. They involved angular momentum theory, which has always pleased Stuart, and the description was an alternative to Roger Penrose's use of two-spinors. Investigating the inconsistencies that arose on coupling to gauge theories, Stuart extended the classic results in [19], from electromagnetism to gravity in accordance with his general philosophy; see, e.g., [20, 21, 22]. Lately, Stuart is best known for his many applications in the context of zeta function regularization and its applications to quantum field theory under external conditions and spectral theory. He can be considered the world expert on particular case calculations with a knowledge of the literature, old and recent, that is not seen very often and which originated in the many hours spent at different (mostly British) libraries. His attitude towards explicit computations is nicely summarized by himself: 'I have always been interested in exact solutions, even if unphysical, so long as they are pretty. They seem to be working mechanisms that fit together, complete in themselves, like a watch.' The following issue in honour of Stuart's 75th birthday contains contributions that touch upon the various topics he has worked on. References [1] de Broglie L 1928 La mécanique ondulatoire (Paris: Gauthier-Villars) [2] Castillejo L, Dalitz R H and Dyson F J 1956 Low's scattering equation for the charged and neutral scalar theories Phys. Rev. 101 453 [3] Dowker J S 1961 Application of the Chew and Low extrapolation procedure to K- + d → Y + N + π absorption reactions Il Nuovo Cimento 10 182 [4] Bogoliubov N N and Shirkov D V 1959 Introduction to the Theory of Quantized Fields (New York: Interscience) [5] Eddington A S 1923 The Mathematical Theory of Relativity (Cambridge: Cambridge University Press) [6] Thomson J J 1909 Elements of Electricity and Magnetism 4th edn (Cambridge: Cambridge University Press) [7] Dowker J S and Critchley R 1976 Effective Lagrangian and energy momentum tensor in de Sitter space Phys. Rev. D 13 3224 [8] Schwinger J 1951 On gauge invariance and vacuum polarization Phys. Rev. 82 664 [9] Schulman L S 1968 A path integral for spin Phys. Rev. 176 1558 [10] Dowker J S 1970 When is the sum over classical paths exact? J. Phys. A: Math. Gen. 3 451 [11] Dowker J S 1971 Quantum mechanics on group space and Huygens' principle Ann. Phys. 62 361 [12] Hawking S W 1977 Zeta function regularization of path integrals in curved space-time Comm. Math. Phys. 55133 [13] Hawking S W 1974 Black hole explosions Nature 248 30 [14] Dowker J S and Kennedy G 1978 Finite temperature and boundary effects in static space-times J. Phys. A: Math. Gen. 11 895 [15] Kennedy G, Critchley R and Dowker J S 1980 Finite temperature field theory with boundaries: stress tensor and surface action renormalization Ann. Phys. 125 346 [16] Dowker J S 1977 Quantum field theory on a cone J. Phys. A: Math. Gen. 10 115 [17] Dowker J S and Banach R 1978 Quantum field theory on Clifford-Klein space-times. The effective Lagrangian and vacuum stress-energy tensor J. Phys. A: Math. Gen. 11 2255 [18] Weinberg S 1964 Feynman rules for any spin Phys. Rev. 133 B1318 [19] Fierz M and Pauli W 1939 On relativistic wave equations for particles of arbitrary spin in an electromagnetic field Proc. Roy. Soc. A 173 221 [20] Dowker J S and Dowker Y P 1966 Particles of arbitrary spin in curved spaces Proc. Phys. Soc. (Lond.) 87 65 [21] Dowker J S and Dowker Y P 1966 Interactions of massless particles of arbitrary spin Proc. Roy. Soc. A 294 175 [22] Dowker J S 1972 Propagators for arbitrary spin in an Einstein universe Ann. Phys. 71 577

People

NASA Astrophysics Data System (ADS)

2001-11-01

Sir Fred Hoyle, 1915 2001 Astronomer, author and popularizer of science 'There is a coherent plan in the universe, but I don't know what it's a plan for...' Sir Fred Hoyle, 1915 2001 Fred Hoyle, who passed away on 20 August 2001, was one of the most important figures in 20th century physics and astronomy. He is most famous for coining the term 'Big Bang' in a BBC radio broadcast in 1950, even though the fact that his comment was an insult seems to have been lost in time. He left behind a lasting body of work, foremost of which is his work with Willy Fowler and the Burbidges on the origin of the chemical elements in the 1950s. Sir Martin Rees, Astronomer Royal and Professor at the Institute of Astronomy in Cambridge, speaking to Physics Education said 'Hoyle was a great astrophysicist, who from 1945 to 1970 contributed more good creative ideas than anyone else in the world.' Fred Hoyle was born at Bingley in the West Riding of Yorkshire in June 1915. A precocious child who knew his 12 times table aged 4 and could navigate by the stars before he was 10, he won a scholarship to Bingley Grammar School and from there moved on to Emmanuel College, Cambridge. Hoyle excelled at mathematics and won several prizes before he graduated in 1936. He became fascinated by the work of physicist Rudolf Peierls, who became his PhD supervisor, before being replaced by Maurice Pryce when Peierls departed for Birmingham. Hoyle became a fellow of St John's College, Cambridge in 1939. During the war Hoyle worked at an Admiralty radar establishment on the south coast and met Eastern European émigrés Thomas Gold and Hermann Bondi. During this time they developed the theory of continuous creation known as the Steady State Theory of the universe. This states that matter is continuously created at a small rate to replace the matter lost to the expanding universe. Around this same time Ralph Alpher, Hans Bethe and George Gamow postulated the idea of a Universe forged in a hot explosion. After the war Hoyle returned to Cambridge, but kept in close contact with his collaborators. Fred Hoyle was a canny and media-savvy scientist, 40 years before such things were recognized. Martin Rees said after his death '[He] also had other dimensions to his career, his inventiveness and skill as a communicator'. It is hard to realize now the impact that Hoyle's broadcasts had in post-war Britain. His programmes for the BBC on The Nature of the Universe won greater audiences than such unlikely rivals as Bertrand Russell and Tommy Handley. Even today many people recall how they were affected by listening to these broadcasts. Hoyle used one of his broadcasts to ridicule the hot explosion theory. He referred to the idea of a 'big bang as fanciful'. Unfortunately the name stuck, much to Hoyle's chagrin. In the 1950s Hoyle began a fruitful collaboration with Willy Fowler of the California Institute of Technology in Pasadena. Hoyle was interested in the origin of the chemical elements. Hans Bethe, Charles Critchfield and Karl-Frederich von Weizsäcker had calculated in 1939 how stars could turn protons into helium nuclei by nuclear fusion. Part of the Vela supernova remmant, the debris left after the type of massive explosion in which Hoyle predicted that heavy nuclei were formed. (© Royal Observatory, Edinburgh, Anglo-Australian Observatory.) Building on earlier collaboration with Ed Saltpeter, Hoyle used data supplied by Geoffrey and Margaret Burbidge and, working with Fowler, began to piece together how the elements were formed. By looking at very large stars near the end of their lives and examining their chemical composition, they noticed that the abundances of elements almost exactly corresponded to those with a low nuclear capture cross section. Hoyle argued that all of the elements in our bodies had been formed in stars that had been and gone before our solar system had even formed. In their classic paper the elements are produced by three basic methods. The α-process, which formed elements up to and including iron using building blocks of protons, alpha particles and light elements like carbon and nitrogen. The s-process, which involved the slow capture of neutrons and then β-decay to form protons. This formed heavy elements. The r-process, where neutrons are rapidly captured by nuclei in supernovae. This mammoth paper was a milestone in our understanding of stars and of the origin of all the elements from which we are made. Later work has tidied up loose ends and explained a few anomalies but the bulk of the work stands today. Fowler received the Nobel Prize for this (and other) work in 1983 and there was widespread disbelief when Hoyle did not share the prize with him. In the early 1960s Hoyle and Roger Tayler produced a seminal paper explaining how the overly large abundance of helium (there is too much about to have been formed exclusively in stars) could be explained by its nucleosynthesis in the early universe. Ironically this is now one of the key pieces of evidence for a Big Bang. As the evidence for the Big Bang grew Hoyle never accepted the defeat of the Steady State Theory, and long after the Big Bang became conventional wisdom he continued to pick and probe at its defects. In 1972, following an acrimonious dispute with the Cambridge University authorities, he tendered his resignation, retiring to first the Lake District and then the South Coast. Hoyle, by this time knighted, was held in great esteem and held many honorary research professorships, both in the UK and in the USA, notably at Caltech and Cornell. Hoyle became increasingly involved in diverse interests away from his previous work. He wrote how life had been (and still is) transported to Earth on comets. This modern version of the Panspermia theory was one of a number of projects undertaken with Chandra Wickramasinge, Professor of Mathematics at University College, Cardiff, a former student of Hoyle's. He also suggested that viral agents were travelling through the atmosphere from space and causing epidemics. Hoyle also wrote science fiction, which he believed complemented his more serious work. His works included The Black Cloud, A for Andromeda and the children's play Rockets for Ursa Major. He also wrote a series of popular science books about cosmology and astronomy, long before every bookshop had a science section. Many generations of scientists were influenced by and benefited from Hoyle and his work and he leaves a lasting legacy not only in the field of astrophysics but also in the popularization and promotion of science. Acknowledgment The author is grateful to the staff of the Royal Astronomical Society Library for their help in finding material, to Martin Rees for finding time to talk at the busy BA Festival and to the late Roger Tayler for teaching me everything I know about the origin of the elements. References Burbidge E M, Burbidge G R, Fowler W A and Hoyle F 1957 Synthesis of the elements in stars Rev. Mod. Phys. 29 (4) 547 650 Chown M 2000 The Magic Furnance (Vintage) Hoyle F 1987 The Small World of Fred Hoyle (Marcus Joseph) Tayler R 1972 The Origin of the Chemical Elements (Wyndham) Steven Chapman British Association for the Advancement of Science

Obituary: Edwin E. Salpeter (1924-2008)

NASA Astrophysics Data System (ADS)

Trimble, Virginia; Terzian, Yervant

2009-12-01

Edwin E. Salpeter, who died 26 November 2008 at his home in Ithaca, NY, belonged to the "second wave" of Jewish scientific refugees from Nazi-dominated Europe, those who left as children just before the onset of WWII and so completed their educations elsewhere. Salpeter was born in Vienna on 3 December 1924, and arrived with his family in Australia in 1939, his father was a physicist and a close friend of Erwin Schrodinger. In Australia, he finished high school, and he entered the University of Sydney at the early age of 16. He received his BS and MSc degrees in physics and mathematics from the University of Sydney, before moving on to a PhD from the University of Birmingham in 1948, for work with Rudolf Peierls on the electrodynamic self-energy of the electron, the first of more than 380 inventoried publications. He had chosen Birmingham over Cambridge or Oxford because of Peierls, and then chose Cornell over Princeton because of Hans Bethe's presence there. His autobiography describes those as two of his very best decisions ever. Marrying psychobiology student Miriam (Mika) Mark less than a year after arriving at Cornell was surely the third, and they remained in Ithaca the rest of their lives, eventually collaborating on some projects in neurobiology before her death in 2000. Their household was a secular one, but (Ed told a colleague) their two daughters received a basic Jewish education "just in case." Daughter Shelley Salpeter and her son Nicholas Buckley were also collaborators with Salpeter on 21st century projects in meta-analysis, epidemiology, and other statistics-heavy problems in biomedicine. Ed Salpeter is survived by his second wife, Antonia (Lhamo) Shouse. Astronomers may be interested to learn that the Cornell press release announcing his death was prepared by Lauren Gold, daughter of Thomas Gold (and Carrie Gold) the co-author of the steady state theory. Apparently, Ed's father Jakob Salpeter late in life considered the anisotropy reported in the Cosmic Microwave Background and wrote in 1968 to Ron Bracewell and Edward Conklin, who had measured it, expressing puzzlement and doubt that there could be preferred frame effects within special relativity. Ed Salpeter described himself as a generalist, always ready to look at new problems in new fields, and a young colleague quoted him as saying there were problems to be solved on backs of envelopes of various sizes. The result was that he made significant contributions in quantum electro- dynamics (the Bethe-Salpeter equation), nuclear physics (electron screening corrections) and astrophysics (helium burning and beyond), stellar populations (the Salpeter initial mass function and galactic chemical evolution), ionospheric physics (his most-cited paper, because of a Raman-like backscatter effect that is useful for measuring electron densities in laboratory plasmas), equations of state for dense matter (e.g. Jovian planet cores), neutrino emission processes, black hole accretion as an AGN energy source (contemporary with a similar idea from Zeldovich, and before the black hole name had even been coined), interstellar atomic and molecular gas, HI rotation curves, and other aspects of astrophysical dark matter. This is not a complete list! In 2004 a special symposium was organized by his students and colleagues near Siena, Italy, to celebrate the 50 years since his publication of the Initial Mass Function that coincided with his 80th birthday. The symposium proceedings 'The Initial Mass Function: 50 Years Later' was dedicated to Ed 'from whom we have learned so much, to his insight and friendship'. Ed Salpeter received a security clearance in the mid-1950's and kept it up, so that, in addition to evaluating various anti-ballistic-missile defense schemes as a member of the JASONS, he was one of 17 participants in the 1985-87 APS study of directed energy weapons, also known as Star Wars. The panel was unanimous in technical disapproval of the project, and many undoubtedly shared Ed's moral disapproval. His 21 year term as the astrophysics member of the editorial board of Reviews of Modern Physics (1971-92) remains a record and arose from a combination of extremely good judgment and patience with authors, referees, and other editors. His experience as a member of the National Science Board (1978-84) was a less happy one, and he felt he had not been an effective one when the NSF decided to back out of supporting a national-facility large millimeter dish, leaving that territory to individual university groups and the Europeans. How many students did Ed Salpeter have? Well, lots. He was advisor or committee chair for students in computer and geological sciences as well as in physics and astronomy, and was sometimes part of teams he called "two chiefs and one Indian" for additional students. No complete list seems to exist, but the incomplete lists add up to at least 55. Of those, you are likely to have heard of or know (because we do!): Hubert Reeves (who has great-grandstudents of his own!), George Helou, Vahe Petrosian, Bill Newman, Nathan Krumm, Bruce Tarter, Jonathan Katz, Lars Bildsten, Allen Boozer, Bruce Draine, Robert Gould, Nicolas Krall, Richard Lovelace, David Stevenson, Hugh Van Horn, Lyle Hoffman, and Edvige Corbelli. Thus he lived to achieve that mark of maturity, being invited to retirement parties for ones students. Former students, collaborators, and all spoke uniformly of his generosity, quick understanding, and willingness to discuss science on any and all occasions. Among the honors Ed Salpeter received were four honorary D.Sc.'s, five academy memberships, and major prizes from the Royal Astronomical Society, the American Astronomical Society, the Astronomical Society of the Pacific, the American Physical Society, the Royal Swedish Academy, and the Astronomische Gesellschaft (AG). The text of his AG lecture was published in English, but he told one of us that he felt he no longer had a native language, because he couldn't really think in German any more, but his English was noticeably accented. EES was not the only Nazi refugee astronomer to deliver the (Karl) Schwarzschild lecture. Martin Schwarzshild (who had a Goettingen PhD) provided his lecture in German, but a 1968 speaker, Peter A.G. Scheuer (who left Germany at age 9) was asked to continue in English after the first two sentences. In his long and spectacularly productive life Ed Salpeter remained a modest person who loved to have a good time, on the ski slopes, or throwing large parties at his home. Most of all he enjoyed working closely with his students who have been deeply inspired by his keen intuition.

Viscous Dissipation and Criticality of Subducting Slabs

NASA Astrophysics Data System (ADS)

Riedel, Mike; Karato, Shun; Yuen, Dave

2016-04-01

Rheology of subducting lithosphere appears to be complicated. In the shallow part, deformation is largely accomodated by brittle failure, whereas at greater depth, at higher confining pressures, ductile creep is expected to control slab strength. The amount of viscous dissipation ΔQ during subduction at greater depth, as constrained by experimental rock mechanics, can be estimated on the basis of a simple bending moment equation [1,2] 2ɛ˙0(z) ∫ +h/2 2 M (z) = h ṡ -h/2 4μ(y,z)y dy , (1) for a complex multi-phase rheology in the mantle transition zone, including the effects of a metastable phase transition as well as the pressure, temperature, grain-size and stress dependency of the relevant creep mechanisms; μ is here the effective viscosity and ɛ˙0(z) is a (reference) strain rate. Numerical analysis shows that the maximum bending moment, Mcrit, that can be sustained by a slab is of the order of 1019 Nm per m according to Mcrit˜=σp ∗h2/4, where σp is the Peierl's stress limit of slab materials and h is the slab thickness. Near Mcrit, the amount of viscous dissipation grows strongly as a consequence of a lattice instability of mantle minerals (dislocation glide in olivine), suggesting that thermo-mechanical instabilities become prone to occur at places where a critical shear-heating rate is exceeded, see figure. This implies that the lithosphere behaves in such cases like a perfectly plastic solid [3]. Recently available detailed data related to deep seismicity [4,5] seems to provide support to our conclusion. It shows, e.g., that thermal shear instabilities, and not transformational faulting, is likely the dominating mechanism for deep-focus earthquakes at the bottom of the transition zone, in accordance with this suggested "deep criticality" model. These new findings are therefore briefly outlined and possible implications are discussed. References [1] Riedel, M. R., Karato, S., Yuen, D. A. Criticality of Subducting Slabs. University of Minnesota Supercomputing Institute Research Report, UMSI 99/129: 21 pages, 1999. [2] Karato, S., Riedel, M. R., Yuen, D. A. Rheological structure and deformation of subducted slabs in the mantle transition zone: implications for mantle circulation and deep earthquakes. Physics of the Earth and Planetary Interiors, 127, doi:10.1016/S0031-9201(01)00223-0, 2001. [3] Buffett, B. A., Becker, T. W., Bending stress and dissipation in subducted lithosphere. Journal of Geophysical Research, 117, doi:10.1029/2012JB009205, 2012. [4] Zhan, Z., Kanamori, H., Tsai, V. C., Helmberger, D. V., Wei, S., Rupture complexity of the 1994 Bolivia and 2013 Sea of Okhotsk deep earthquakes. Earth and Planetary Science Letters, 385, doi:10.1016/j.epsl.2013.10.028, 2014. [5] Meng, L., Ampuero, J.-P., Bürgmann, R., The 2013 Okhotsk deep-focus earthquake: Rupture beyond the metastable olivine wedge and thermally controlled rise time near the edge of a slab. Geophys. Res. Lett., 41, doi:10.1002/2014GL059968, 2014.

Viscous shear heating instabilities in a 1-D viscoelastic shear zone

NASA Astrophysics Data System (ADS)

Homburg, J. M.; Coon, E. T.; Spiegelman, M.; Kelemen, P. B.; Hirth, G.

2010-12-01

Viscous shear instabilities may provide a possible mechanism for some intermediate depth earthquakes where high confining pressure makes it difficult to achieve frictional failure. While many studies have explored the feedback between temperature-dependent strain rate and strain-rate dependent shear heating (e.g. Braeck and Podladchikov, 2007), most have used thermal anomalies to initiate a shear instability or have imposed a low viscosity region in their model domain (John et al., 2009). By contrast, Kelemen and Hirth (2007) relied on an initial grain size contrast between a predetermined fine-grained shear zone and coarse grained host rock to initiate an instability. This choice is supported by observations of numerous fine grained ductile shear zones in shallow mantle massifs as well as the possibility that annealed fine grained fault gouge, formed at oceanic transforms, subduction related thrusts and ‘outer rise’ faults, could be carried below the brittle/ductile transition by subduction. Improving upon the work of Kelemen and Hirth (2007), we have developed a 1-D numerical model that describes the behavior of a Maxwell viscoelastic body with the rheology of dry olivine being driven at a constant velocity at its boundary. We include diffusion and dislocation creep, dislocation accommodated grain boundary sliding, and low-temperature plasticity (Peierls mechanism). Initial results suggest that including low-temperature plasticity inhibits the ability of the system to undergo an instability, similar to the results of Kameyama et al. (1999). This is due to increased deformation in the background allowing more shear heating to take place, and thus softening the system prior to reaching the peak stress. However if the applied strain rate is high enough (e.g. greater than 0.5 x 10-11 s-1 for a domain size of 2 km, an 8 m wide shear zone, a background grain size of 1 mm, a shear zone grain size of 150 μm, and an initial temperature of 650°C) dramatic instabilities can occur. The instability is enhanced by the development of a self-localizing thermal perturbation in the fine grained zone that is narrower than the original width of the fine-grained zone. To examine the effect of melting, we include a parameterization of partially molten rock viscosity as a function of temperature assuming a simple relationship between melt fraction and temperature. At T > ~1400°C, all other deformation mechanisms are deactivated but shear heating continues, allowing for continued temperature evolution. In addition a strain rate cap proportional to the shear wave velocity in olivine has been imposed, reflecting the maximum rate that changes in stress can be communicated through the system. While Kelemen and Hirth (2007) allowed for grain size evolution, this has not yet been implemented in our model. Adding grain size evolution as an additional strain softening mechanism would probably allow instabilities to develop at more geologically reasonable applied strain rates. In addition to discussing the stability of the olivine only system, we will explore grain size evolution during system evolution and evaluate the consequences that the grain size evolution and lithology have on the stability of the system.

High Thermoelectric Performance of In4Se3-Based Materials and the Influencing Factors.

PubMed

Yin, Xin; Liu, Jing-Yuan; Chen, Ling; Wu, Li-Ming

2018-02-20

Materials that can directly convert electricity into heat, i.e., thermoelectric materials, have attracted renewed attention globally for sustainable energy applications. As one of the state-of-the-art thermoelectric materials, In 4 Se 3 features an interesting crystal structure of quasi-two-dimensional sheets comprising In/Se chains that provide a platform to achieve a Peierls distortion and support a charge density wave instability. Single-crystal In 4 Se 3-δ (δ = 0.65) shows strong anisotropy in its thermoelectric properties with a very high ZT of 1.48 at 705 K in the b-c plane (one of the highest values for an n-type thermoelectric material to date) but a much lower ZT of approximately 0.5 in the a-b plane. Because of the random dispersion of grains and the grain boundary effect, the electrical transport properties of polycrystalline In 4 Se 3 are poor, which is the main impediment to improve their performance. The In4-site in the In 4 Se 3 unit cell is substitutional for dopants such as Pb, which increases the carrier concentration by 2 orders of magnitude and the electrical conductivity to 143 S/cm. Furthermore, the electrical conductivity markedly increases to approximately 160 S/cm when Cu is doped into the interstitial site but remains as low as 30 S/cm with In1/In2/In3-site dopants, e.g., Ni, Zn, Ga, and Sn. In particular, the In4-site dopant ytterbium introduces a pinning level that highly localizes the charge carriers; thus, the electrical conductivity is maintained within an order of magnitude of 30 S/cm. Meanwhile, ytterbium also creates resonance states around the Fermi level that increase the Seebeck coefficient to -350 μV/K, the highest value at the ZT peak. However, the maximum solubility of the dopant may be limited by the Se-vacancy concentration. In addition, a Se vacancy also destroys the regular lattice vibrations and weakens phonon transport. Finally, nanoinclusions can effectively scatter the middle wavelength phonons, resulting in a decrease in the lattice thermal conductivity. Because of the multiple-dopant strategy, polycrystalline materials are competitive with single crystals regarding ZT values; for instance, Pb/Sn-co-doped In 4 Pb 0.01 Sn 0.04 Se 3 has ZT = 1.4 at 733 K, whereas In 4 Se 2.95 (CuI) 0.01 has ZT = 1.34 at 723 K. These properties illustrate the promise of polycrystalline In 4 Se 3 -based materials for various applications. Finally, the ZT values of all single crystalline and polycrystalline In 4 Se 3 materials have been summarized as a function of the doping strategy applied at the different lattice sites. Additionally, the correlations between the electrical conductivity and the Seebeck coefficient of all the polycrystalline materials are presented. These insights may provide new ideas in the search for and selection of new thermoelectric compounds in the In/Se and related In/Te, Sn/Se, and Sn/Te systems.

BOOK REVIEW: Quantum Physics in One Dimension

NASA Astrophysics Data System (ADS)

Logan, David

2004-05-01

To a casual ostrich the world of quantum physics in one dimension may sound a little one-dimensional, suitable perhaps for those with an unhealthy obsession for the esoteric. Nothing of course could be further from the truth. The field is remarkably rich and broad, and for more than fifty years has thrown up innumerable challenges. Theorists, realising that the role of interactions in 1D is special and that well known paradigms of higher dimensions (Fermi liquid theory for example) no longer apply, took up the challenge of developing new concepts and techniques to understand the undoubted pecularities of one-dimensional systems. And experimentalists have succeeded in turning pipe dreams into reality, producing an impressive and ever increasing array of experimental realizations of 1D systems, from the molecular to the mesoscopic---spin and ladder compounds, organic superconductors, carbon nanotubes, quantum wires, Josephson junction arrays and so on. Many books on the theory of one-dimensional systems are however written by experts for experts, and tend as such to leave the non-specialist a touch bewildered. This is understandable on both fronts, for the underlying theoretical techniques are unquestionably sophisticated and not usually part of standard courses in many-body theory. A brave author it is then who aims to produce a well rounded, if necessarily partial, overview of quantum physics in one dimension, accessible to a beginner yet taking them to the edge of current research, and providing en route a thorough grounding in the fundamental ideas, basic methods and essential phenomenology of the field. It is of course the brave who succeed in this world, and Thierry Giamarchi does just that with this excellent book, written by an expert for the uninitiated. Aimed in particular at graduate students in theoretical condensed matter physics, and assumimg little theoretical background on the part of the reader (well just a little), Giamarchi writes in a refreshingly relaxed style with infectious enthusiasm for his subject, and readily combines formal instruction with physical insight. The result is a serious, pedagogical yet comprehensive guide to the fascinating and important field of one-dimensional quantum systems, for which many a graduate student (and not a few oldies) will be grateful. The first half of the book, chapters 1--5, is devoted to a coherent presentation of the essential concepts and theoretical methods of the field. After a basic introduction to the unique behaviour of interacting electrons in one dimension, and to early fermionic approaches to the problem, Giamarchi turns to the technique of bosonization, introducing chapter 3 with a Marxist quote: `A child of five would understand this. Send for a child of five.' This most powerful technique is presented in a step by step fashion, and serious perusal of the chapter will benefit all ages since bosonization is used extensively throughout the rest of the book. The same is true of chapter 3 where a phenomenological and physically insightful introduction is given to the Luttinger liquid---the key concept in the low-energy physics of one-dimensional systems, analogous to the Fermi liquid in higher dimensions. Chapter 4 deals with what the author calls `refinements', or complications of the sort theorists in particular welcome; such as how the Luttinger liquid description is modified by the presence of long-ranged interactions, the Mott transition (`we forgot the lattice Gromit'), and the effects of breaking spin rotational invariance on application of a magnetic field. Finally chapter 5 describes various microscopic methods for one dimension, including a brief discussion of numerical techniques but focussing primarily on the Bethe ansatz---the famous one-dimensional technique others seek to emulate but whose well known complexity necessitates a relatively brief discussion, confined in practice to the spin-1/2 Heisenberg model. In the second half of the book, chapters 6--11, a range of different physical realizations of one-dimensional quantum physics are discussed. According to taste and interest, these chapters can be read in essentially any order. Spin systems are considered in chapter 6, beginning with spin chains---Jordan--Wigner, the bosonization solution---before moving to frustration, the spin-Peierls transition, and spin ladders; and including experimental examples of both spin chain and ladder materials. Chapters 7 and 8 deal with interacting lattice fermions, the former with single chain problems, notably the Hubbard, t-J and related models; and the latter with coupled fermionic chains, from finite to infinite, including a fulsome discussion of Bechgaard salts (organic conductors) as exemplars of Luttinger liquid behaviour. The effect of disorder in fermionic systems is taken up in chapter 9, and here the reader may react: interacting systems are tough enough, why make life harder? But disorder is always present to some degree in real systems---quantum wires, for example, discussed briefly in the chapter---and its effects particularly acute in one dimension. It simply cannot be avoided, even if the problem of interacting, disordered one-dimensional systems is still a long way off being solved. The penultimate chapter deals with the topical issues of boundaries, isolated impurities and constrictions, with a primary focus on mesoscopic examples of Luttinger liquids, notably carbon nanotubes and edge states in the quantum Hall effect. Finally `significant other' examples of Luttinger liquids, namely interacting one-dimensional bosons, are considered in chapter 11; which concludes with a discussion of bosonization techniques in the context of quantum impurities in Fermi liquids---the x-ray, Kondo and multichannel Kondo problems. The quality of the product attests to the fact that writing this impressive tome was a labour of love for the author. Anyone with a serious interest in getting to grips with one-dimensional quantum systems simply needs the book on their shelves---and will have great fun reading it too.

Noise Spectroscopy in Strongly Correlated Oxides

NASA Astrophysics Data System (ADS)

Alsaqqa, Ali M.

Strongly correlated materials are an interesting class of materials, thanks to the novel electronic and magnetic phenomena they exhibit as a result of the interplay of various degrees of freedom. This gives rise to an array of potential applications, from Mott-FET to magnetic storage. Many experimental probes have been used to study phase transitions in strongly correlated oxides. Among these, resistance noise spectroscopy, together with conventional transport measurements, provides a unique viewpoint to understand the microscopic dynamics near the phase transitions in these oxides. In this thesis, utilizing noise spectroscopy and transport measurements, four different strongly correlated materials were studied: (1) neodymium nickel oxide (NdNiO 3) ultrathin films, (2) vanadium dioxide (VO2) microribbons, (3) copper vanadium bronze (CuxV2O 5) microribbons and (4) niobium triselenide (NbSe3) microribbons. Ultra thin films of rare-earth nickelates exhibit several temperature-driven phase transitions. In this thesis, we studied the metal-insulator and Neel transitions in a series of NdNiO3 films with different lattice mismatches. Upon colling down, the metal-insulator phase transition is accompanied by a structural (orthorohombic to monoclinic) and magnetic (paramagnetic to antiferromagnetic) transitions as well, making the problem more interesting and complex at the same time. The noise is of the 1/f type and is Gaussian in the high temperature phase, however deviations are seen in the low temperature phases. Below the metal-insulator transition, noise magnitude increases by orders of magnitude: a sign of inhomogeneous electrical conduction as result of phase separation. This is further assured by the non-Gaussian noise signature. At very low temperatures (T < 50 K), the noise behavior switches between Gaussian and non-Gaussian over several hours, possibly arising from dynamically competing ground states. VO2 is one of the most widely studied strongly correlated oxides and is important from the fundamental physics point of view and for applications. Its transition from a metal to an insulator (MIT) with simple application of voltage is quite interesting. For use in applications, e.g. transistors, it is very important to have a clear understanding of the MIT. Equally important is the question of whether the thermally- and electrically-driven transitions have the same origin. In this thesis, we tried to answer this question by utilizing three different tuning parameters: temperature, voltage bias and strain. Our results point to an unusual noise behavior in the high-temperature metallic phase, and provide valuable insight into the transport dynamics of this material. CuxV2O5 exhibit a metal-insulator transition and, more interestingly, a superconductivity transition. Unlike VO2, copper vanadium bronzes are much less studied and many questions are still open, including the possibility of charge ordering transition, just like in other members of the vanadium family. In this thesis, we studied this material and found evidences for charge ordering transitions and possibly other transitions as well. The last material, NbSe3, is a prototypical example of charge density wave systems, where Peierls transitions exist. Here, we study the effects of contacts on resistance noise in the 1D limit. The study aimed to confirm that the electric field threshold is sample length independent, to find out if there is a relation between contact separation and the noise generated and to explore the characteristics of the contact noise. The results confirm that the electric field threshold is independent of the sample length. It was also found that the separation between the contacts does not affect the noise. Finally, the contact noise is of the 1/f-type and has a Gaussian distribution. These results are timely for future device applications utilizing NbSe3.

Book Review:

NASA Astrophysics Data System (ADS)

Fulling, S. A.

2006-05-01

Bryce Seligman DeWitt (1923 2004), a friend and mentor to many, was a towering figure in the development of the quantum theories of gravity and gauge fields. To appreciate his uniqueness, one must recall the history through which he lived. From DeWitt's birth date through 1965, general relativity (GR) was considered to have so few empirically testable predictions that its practitioners in English-speaking countries were largely banished to mathematics departments. When the discoveries of cosmological background radiation, quasars and pulsars made it clear that GR does model important science at astronomical scales, the theory still appeared remote from the microcosmic concerns of most research physicists. Every course on elementary-particle physics began by listing the four fundamental forces of nature; then the lecturer would cross off the line 'gravitational' and say 'we will have no more to say about that one'. As recently as 1980, high-energy theorists lecturing on phase transitions in the early universe often started their timelines with a cartoon of a dragon to represent the unknowable initial subnanosecond. The isolation of GR from the rest of theoretical physics was intensified by the special nature of its mathematical tools. Particle physicists could recognize that condensed-matter people were doing quantum field theory; nuclear and molecular physicists used the same quantum mechanics. In the early days, the heavily indexed tensors of GR betokened a kinship with continuum mechanics (similarly exiled to engineering departments), but when relativists fell under the spell of index-free differential forms and algebraic topology, their isolation became complete. But only briefly: by around 1976 non-Abelian gauge theories had become the core of the standard model even as they were increasingly explicitly expounded in terms of the geometry and topology of Lie groups and fibre bundles. By 1985 the superstring revolution was under way, and soon the professors were saying that gravity was not only an honourable member of the forces of nature, but ultimately the source of them all. It has become a cliche that the unification of relativity with quantum theory is the central problem of contemporary physics. In the 1950s, before strings, non-Abelian monopoles, or even quasars, Bryce DeWitt was applying the quantum-field-theoretical methods and conceptual framework of his mentor, Julian Schwinger, to gravity. His central insight was that the conceptual and technical problems of quantum gravity were closely analogous to those of gauge theories. He developed a unified, relentlessly abstract, and highly personal vision of the fundamentals of physical theory. It was, and is, expressed in idiosyncratic and condensed notation often different from the languages of mainstream field theorists, traditional relativists, and mathematicians alike. In short, he has never been easy reading. His ideas were systematically presented in famous lecture series at the Les Houches summer schools on Relativity, Groups and Topology in 1963 [1] and 1983 [2], the book Supermanifolds [3], and a number of (relatively) shorter expositions that have been widely read. By the middle 1970s the methods that he had developed mainly for gravity were widely recognized as very useful for Yang Mills gauge theories, and his work had become part of the mainstream. Now, another 20 years after the second Les Houches, we have this final testament of Bryce DeWitt's ideas. At over 1000 pages in two volumes in a fabric-covered slipcase, it is the sort of work usually described as 'magisterial' (meaning, perhaps, 'no one has yet succeeded in reading it all the way through'). Over the years, of course, DeWitt learned many new things and thought of ways to say the old things better. Accordingly, the new books consist of reworkings of the most important parts of the older writings together with some new material. Oxford University Press is to be thanked and congratulated for the care it has lavished on this set, which is an important monument and reference but presumably not a moneymaker. Every university library must buy it, but probably few individuals will, at least not in the near term when most of those with the seniority (i.e., cash) to make the purchase already own, or have read, the Les Houches lectures. What remains to be seen is to what extent a later generation will discover it as a valuable resource. Parts I and II develop the basic classical and quantum kinematics of fields and other dynamical systems. The presentation is conducted in the utmost generality, allowing for dynamical quantities that may be anticommuting (supernumbers) and theories subject to the most general possible gauge symmetry— in fact, such symmetries are called 'invariant flows' to emphasize that they may not form a gauge group in the conventional sense. The basic ingredients are action functionals and the Peierls bracket, a manifestly covariant replacement for the Poisson bracket and equal-time commutation relations. Nothing was more central to the DeWitt gospel than these, and the book begins with a paragraph of condemnation of Hamiltonians and canonical formulations with constraints as dysfunctional nineteenth-century baggage. For DeWitt the logical progression is Peierls bracket → Schwinger action principle → Feynman functional integral although he points out that the historical development was in the opposite order. The word 'global' in the title, presumably chosen to avoid duplicating the second Les Houches lectures, refers to this overall framework.The word is somewhat misleading, since in many respects DeWitt's work entails a concentration on local over global quantities. For example, chapter 2 states forcefully that local gauge symmetries are both more fundamental and more ubiquitous than global symmetries. It must be pointed out that the Peierls Schwinger DeWitt approach, despite some advantages over initial-value formulations, has some troubles of its own. In particular, it has never completely escaped from the arena of scattering theory, the paradigm of conventional particle physics. One is naturally led to study matrix elements between an 'in-vacuum' and an 'out-vacuum' though such concepts are murky in situations, such as big bangs and black holes, where the ambient geometry is not asymptotically static in the far past and future. The newest material in the treatise appears in two chapters in part II devoted to the interpretation of quantum theory, incorporating some unpublished work of David Deutsch on the meaning of probability in physics. Such discussions are unavoidably polemical; DeWitt takes a firm stand ('Everett's ['many worlds'] interpretation has been adopted by the author out of practical necessity: he knows of no other [acceptable one]'), but he acknowledges that 'each physicist has his own manner of understanding quantum mechanics', and the philosophical differences have little import for how theories are applied in practice. In the end DeWitt's many-world theory comes out very similar to the more recent 'decoherent histories' approach, which (in some versions, at least) attributes physical reality to quantities whose measurements can be predicted with certainty—thereby having as much kinship with hidden-variable theories as with the extreme Everett view. I recall a conversation with Bryce in which he said (in paraphrase) 'there is a deeper reality underneath the quantum reality. [In that sense Einstein, Podolsky and Rosen were right.] But it is not the classical reality. [That is, a naive hidden-variable picture does not apply at the microscopic level.]' This occurred probably in the late 1970s, long after DeWitt became a public partisan of the Everett interpretation and long before this book, so I do not believe that it represents a wavering of his faith in many worlds, just a nuance in what that meant to him. Parts III through V apply the formalism in depth to successively more difficult classes of systems: quantum mechanics, linear (free) fields, and interacting fields. DeWitt's characteristic tools of effective actions, heat kernels, and ghost fields are developed. Chapters 26 and 31 outline new approaches developed in collaboration with DeWitt's recent students C Molina-Paris and C Y Wang, respectively. The first of these is a ghost-free formulation of gauge theory built on ideas of G A Vilkovisky. The second is a systematic attempt (following J Schwinger, L V Keldysh, and others) to replace the in-out matrix elements by expectation values in a single (initial) state. Most of parts VI and VII consist of special topics, such as anomalies, particle creation by external fields, Unruh acceleration temperature, black holes, and Euclideanization. Chapter 30, on black holes and Hawking radiation, will be very familiar to readers of DeWitt's influential review article [4]. Chapter 28, on anomalies, makes a careful distinction (missing from many treatments) between 'critical' anomalies, which render equations of motion inconsistent in the (would-be) quantum theory, and harmless anomalies that merely invalidate predictions that would classically follow from certain symmetries. The trace anomalies in the stress tensor of matter and the axial-current anomaly in quantum electrodynamics are harmless. Examples of critical anomalies are the chiral anomaly of a spinor field coupled to a non-Abelian gauge field and the anomaly in the conservation law of the stress tensor of certain pathological theories [5]. DeWitt's chapter calculates the trace and chiral anomalies in detail. The axial anomaly is mentioned only in a one-line summary (and not defined or indexed—generally speaking, I found the book's long index surprisingly unhelpful), and the Alvarez Witten anomaly is not mentioned at all. The last two chapters of part VII treat the most important particular quantum field theories. Chapter 34 develops many of the textbook predictions of quantum eletrodynamics from DeWitt's starting point. Chapter 35 covers Yang Mills fields and quantum gravity. The discussion of gravity is surprisingly brief, in view of DeWitt's lifelong preoccupation with that subject. One gathers that he came to accept that quantization of ordinary GR was a nonrenormalizable dead end and he did not feel able to delve into modern alternatives such as string theory. He rejects renormalizable fourth-order modifications of four-dimensional gravity because he could not stomach unfriendly ghosts (states of negative norm or unboundedly negative energy) nor the technical difficulties of integrating such theories into the functional-integral formalism (see pp 866 7). Finally, there is part VIII, entitled 'Examples. Simple Exercises in the Use of the Global Formalism'. It consists of 25 short chapters numbered separately from those of the main text. The preface recommends reading these and the main text in parallel. Most valuable in my opinion is a string of successively more complicated fermionic models, from which one can, with effort, come to understand the book's concern with anticommuting quantities. Hidden in an appendix (p 1001) is a crucial motivational paragraph: Super Hilbert spaces are generalizations of ordinary Hilbert spaces, designed so as to enable one to consider quantum systems with supernumber-valued parameters (e.g., a-type external sources) which, themselves, are introduced in order to present, in a compact algebraic way, certain relationships between real physical amplitudes. Real physics is restricted to the ordinary Hilbert space that fits inside the super Hilbert space. That is, anticommuting classical quantities (a-numbers) serve to fit anticommuting quantum fields naturally into the formalism of actions and functional integrals. Ultimately, the quantum theory of a conventional fermion field is expressible in the same spinors and Dirac matrices as before supersymmetry was invented. On the other hand, since products of two a-numbers are commuting objects, the full algebra of supernumbers includes an infinite hierarchy of positive even degree in addition to the ordinary real or complex numbers at degree 0 and the anticommuting things of odd degree. DeWitt calls all the even supernumbers 'c-numbers'; quantities of degree 0 are 'body' and those of all positive degrees are 'soul'. For consistency this parallel spirit world must be carried along even when the theory is purely bosonic; but it can be shown that the c-number soul makes no net contribution to the integrals that arise in field-theoretic calculations, and in the end it seems that the reader is not misled by interpreting 'c-number' in the traditional way in most contexts. This seems a high price to pay for the existence of classical fermion fields. The supernumber examples continue up through spin-3/2 fields, but there is no discussion anywhere of full supergravity. As part VIII progresses, the examples become less pedagogical and more a catalogue of formulas for particular field theories. Filling in the details of these calculations will indeed be strenuous exercises for the diligent student. Is this treatise a textbook, a reference, or something else? Certainly it is not intended for a beginner. The author says that it is 'in no sense a reference book', that it is intended 'to tie up loose ends', and that 'the selection of topics is idiosyncratic'. Bibliographical citations are sparse, although scrupulous in giving credit for the ideas of others. As I've noted, often one is surprised at what topics are not treated. Nevertheless, this wide-ranging and deep picture of the fundamental structure of our universe is awe-inspiring. Bryce DeWitt was uncommonly lucky in being able to complete a comprehensive statement of his world view right at the end of his life. We, also, are lucky to have it. We and our successors should revere it, even as we sift it critically for those ideas that should survive as principles of the theoretical physics of the future. References DeWitt B 1964 Dynamical theory of groups and fields Relativity, Groups and Topology ed C DeWitt and B DeWitt (London: Gordon and Breach) pp 585 820 (Republished as DeWitt B S 1965 Dynamical Theory of Groups and Fields (London: Gordon and Breach)) DeWitt B 1984 The spacetime approach to quantum field theory Relativity, Groups and Topology II ed BS DeWitt and R Stora (Amersterdam: North-Holland) pp381 738 DeWitt B 1984 Supermanifolds (Cambridge: Cambridge University Press) DeWitt B 1975 Phys. Rep. 19 295 357 Alvarez-Gaumé L and Witten E 1983 Nucl. Phys. B 234 269 330

Obituary: Hans Albrecht Bethe, 1906-2005

NASA Astrophysics Data System (ADS)

Wijers, Ralph

2007-12-01

One of the unquestioned giants of physics and astrophysics, Hans Bethe, died on 6 March 2005, at the venerable age of 98, in his home town of Ithaca, New York. Seven decades of contributing to research and a Nobel Prize for his work on stellar hydrogen burning make a listing of his honors superfluous (besides being impossible in this space). Bethe was born in Strassburg, in then German Alsass Lothringen, on 2 July 1906. His father, Albrecht Julius Bethe (1872-1954), taught physiology at the University, and his mother, Anna Kuhn (1876-1966), was a musician and writer. Both his grandfathers were physicians. He spent his youth in Strassburg, Kiel, and Frankfurt, and some time in sanatoria due to tuberculosis. Hans's first scientific paper, at age 18, was with his father and a colleague, on dialysis. His education and early career in Germany brought him into contact with many top stars in the quantum revolution. Starting in Frankfurt in chemistry, Bethe soon switched to physics, taught there by Walter Gerlach and Karl Meissner, among others. In 1926, he successfully applied to join Arnold Sommerfeld's group in Munich, where he met one of his later long-term collaborators, Rudolf Peierls. Bethe considered his entry into physics to have come at an ideal time, with the new ideas of wave mechanics being developed and discussed right there; it was certainly also at an ideal place. His doctoral thesis was on the theory of electron diffraction by crystals, following the experimental work by Clinton Davisson and Lester Germer and the work on X-ray diffraction by Max von Laue and Paul Ewald. The newly minted doctor went from there briefly to Frankfurt and then to Ewald in Stuttgart, where he felt at home academically and personally. In 1939, Bethe would marry Ewald's daughter Rose. Not much later, though, Sommerfeld recalled him to Munich, where Sommerfeld created a Privatdozent position for him. There he worked out the solution for a linear chain of coupled spins by what we now call the "Bethe Ansatz." Soon after his acceptance of an assistant professorship at Tübingen in 1932, he had to flee Hitler's Germany because his mother was Jewish. Bethe went to the Bragg Institute in Manchester, England, where he worked again with Peierls. In 1934, Cornell University unexpectedly offered him a position as part of R. Clifton Gibbs's expansion of the physics department; he accepted and stayed there for the rest of his life. Right from the start, Bethe enjoyed America and its atmosphere very much. His first activity there was to write the "Bethe Bible": three articles in Reviews of Modern Physics to educate his colleagues in theoretical nuclear physics. Then he did the work that astrophysicists will still appreciate him most for, and which brought him the 1967 Nobel Prize. Having worked with George Gamow's student Charles Critchfield (at Gamow's suggestion) on the proton-proton chain for nuclear fusion in the Sun (published in 1938), Bethe was initially a bit discouraged with Arthur Eddington's estimates of the Solar core temperature; their calculations did not agree well with the observed solar luminosity. However, at the Washington conference in 1937, he heard of Strömgren's new estimates of the solar interior, which brought his and Critchfield's theory into much better agreement with the data. Fairly soon after the meeting, Bethe also worked out the process whereby more massive stars must accomplish hydrogen fusion, in what we now call the CNO cycle. Curiously, Bethe held up its publication briefly in order to compete for a prize for the best unpublished paper on energy production in stars. He did win, and used the money in part to bring his mother to the United States; eventually, the paper appeared in Physics Review in 1939, and founded a whole branch of astrophysics. The war brought Bethe to the Manhattan project, of which he became one of the intellectual leaders. He ploughed through problems theoretical and practical by attacking them head-on and not allowing himself to be side-tracked by those who would deem the problem be much more complex and difficult, moving straight forward like an intellectual battleship ("The H.A. Bethe Way," as his collaborator Gerald E. Brown would dub the style). Bethe's involvement in the Project brought to light his abilities in the managerial and political arena, which he used later to much effect to influence the wider world; he was among those who fought hard during the Cold War to contain the impact of the terrible weapons he had helped invent. As his two children, Henry and Monica, were born, the war years also made him a family man. As his father did with him, he often took them on long walks, in the hills around Ithaca or further afield; he much enjoyed walking, and mountains. Just after the war, during and following the June 1947 Shelter Island Conference, Bethe made another of his great contributions to physics—some might say his greatest. The experiments by Willis Lamb and Robert Retherford, on what came to be known as the "Lamb shift," were discussed, and during the meeting the assembled crowd (Richard Feynman, Julian Schwinger, and Hendrick Kramers among them) got stuck on the infinities of QED. During the train ride home, Bethe managed to compute the correct answer by realizing that the complex QED machinery could be bypassed, the H.A. Bethe Way. His 1967 Nobel Prize spurred a brief revival of Bethe's interest in astrophysics, but his work in the following years continued to focus on nuclear physics and dense matter (and disarmament and nuclear power, of course). In 1978 he re-entered astrophysics with a bang: Bethe was losing interest in nuclear physics and, after a few years of trying, Gerry Brown lured him back to astrophysics during a stay at the Nordic Institute for Theoretical Physics (NORDITA). The refugee from Hitler and the refugee from McCarthy jointly attacked the problem of supernova collapse. Bethe had the crucial insight that the low entropy of massive stellar cores would cause them to collapse to well above nuclear density, contrary to prevailing opinion. With James Applegate and James Lattimer, they published their finding in the BBAL ('"babble") paper of 1979. After that, astrophysics never quite left Bethe again, and with Brown (his "junior collaborator"), he took an interest in the fate of massive stars and black holes more generally. The series of papers on formation of black holes, gamma-ray bursts, and gravity-wave sources continued until close to his death. These papers are done very much the H.A. Bethe Way, often finding simple approximations to much more complicated work of others, and are quite straightforward. An inevitable part of the Bethe-Brown collaboration was a January stay in California; during the 1999 edition I had the good fortune of becoming a small footnote to the great Bethe story. Gerry and Hans invited me to join them for a while, to discuss issues of binary star evolution and population synthesis. I have to admit to being rather taken aback by the way in which the 93-year old gave me a good intellectual runaround every day. And yet, as many others have commented, there was nothing facetious or overbearing in his manner: He made me feel like a valuable colleague and welcome guest. Good meals were an essential part of Hans's every day, and during a dinner prepared by Rose Bethe and Betty Brown, the old stories surfaced. I could not resist asking about the legendary story of Rose and Hans's evening walk under the stars. Hans, so says the story, tried to impress his fiancée by commenting that at that moment, he was probably the only person on Earth who understood why the stars shine. Hans grinned a bit sheepishly, but Rose roundly confirmed the story with a big smile. Not too impressed, she had replied: "That's nice." And so it was.

BOOK REVIEW: Quantum Field Theory in a Nutshell (2nd edn) Quantum Field Theory in a Nutshell (2nd edn)

NASA Astrophysics Data System (ADS)

Peskin, Michael E.

2011-04-01

Anthony Zee is not only a leading theoretical physicist but also an author of popular books on both physics and non-physics topics. I recommend especially `Swallowing Clouds', on Chinese cooking and its folklore. Thus, it is not surprising that his textbook has a unique flavor. Derivations end, not with `QED' but with exclamation points. At the end of one argument, we read `Vive Cauchy!', in another `the theorem practically exudes generality'. This is quantum field theory taught at the knee of an eccentric uncle; one who loves the grandeur of his subject, has a keen eye for a slick argument, and is eager to share his repertoire of anecdotes about Feynman, Fermi, and all of his heroes. A one-page section entitled `Electric Charge' illustrates the depth and tone of the book. In the previous section, Zee has computed the Feynman diagram responsible for vacuum polarization, in which a photon converts briefly to a virtual electron-positron pair. In the first paragraph, he evaluates this expression, giving a concrete formula for the momentum-dependence of the electric charge, an important effect of quantum field theory. Next, he dismisses other possible diagrams that could affect the value of the electric charge. Most authors would give an explicit argument that these diagrams cancel, but for Zee it is more important to make the point that this result is expected and, from the right point of view, obvious. Finally, he discusses the implications for the relative size of the charges of the electron and the proton. If the magnitudes of charges are affected by interactions, and the proton has strong interactions but the electron does not, can it make sense that the charges of the proton and the electron are exactly equal and opposite? The answer is yes, and also that this was the real point of the whole derivation. The book takes on the full range of topics covered in typical graduate course in quantum field theory, and many additional topics: magnetic monopoles, solitons and topology, and applications to condensed matter systems including the Peierls instability and the quantum Hall fluid. It is a large amount of territory to cover in a single volume. Few derivations are more than one page long. Those that fit in that space are very smooth, but others are too abbreviated to be fully comprehensible. The prose that accompanies the derivations, though, is always enticing. Zee misses no opportunity to point out that an argument he gives opens the door to some deeper subject that he encourages the reader to explore. I do warn students that it is easy to learn from this book how to talk quantum field theory without understanding it. To avoid this pitfall, it is important (as Zee emphasizes) to fill in the steps of his arguments with hard calculation. One topic from which Zee does not restrain himself is the quantum theory of gravity. In the first hundred pages we find a `concise introduction to curved spacetime' that includes a very pretty derivation of the Christoffel symbol from the geodesic equation. Toward the end of the book, there is a set of chapters devoted to the quantization of the gravitational field. The structure of the graviton propagator is worked out carefully. The van Dam-Veltman discontinuity between massless and massive spin 2 exchange is explained clearly. But after this Zee runs out of steam in presenting fully worked arguments. Still, there is room for more prose on connections to the great mysteries of the subject: the ultraviolet behavior, the cosmological constant, and the unification of forces. A new chapter added to the second edition discusses `Is Einstein Gravity The Square Of Yang-Mills Theory?' and suggests an affirmative answer, based on brand-new developments in perturbative quantum field theory. Quantum field theory is a large subject that still has not reached its definitive form. As such, there is room for many textbooks of complementary character. Zee states frankly, `It is not the purpose of this book to teach you to calculate cross sections for a living.' Students can use other books to dot the i's. This one can help them love the subject and race to its frontier.

Evaluation of Two New Smoothing Methods in Equating: The Cubic B-Spline Presmoothing Method and the Direct Presmoothing Method

ERIC Educational Resources Information Center

Cui, Zhongmin; Kolen, Michael J.

2009-01-01

This article considers two new smoothing methods in equipercentile equating, the cubic B-spline presmoothing method and the direct presmoothing method. Using a simulation study, these two methods are compared with established methods, the beta-4 method, the polynomial loglinear method, and the cubic spline postsmoothing method, under three sample…

Comparison of DNA extraction methods for meat analysis.

PubMed

Yalçınkaya, Burhanettin; Yumbul, Eylem; Mozioğlu, Erkan; Akgoz, Muslum

2017-04-15

Preventing adulteration of meat and meat products with less desirable or objectionable meat species is important not only for economical, religious and health reasons, but also, it is important for fair trade practices, therefore, several methods for identification of meat and meat products have been developed. In the present study, ten different DNA extraction methods, including Tris-EDTA Method, a modified Cetyltrimethylammonium Bromide (CTAB) Method, Alkaline Method, Urea Method, Salt Method, Guanidinium Isothiocyanate (GuSCN) Method, Wizard Method, Qiagen Method, Zymogen Method and Genespin Method were examined to determine their relative effectiveness for extracting DNA from meat samples. The results show that the salt method is easy to perform, inexpensive and environmentally friendly. Additionally, it has the highest yield among all the isolation methods tested. We suggest this method as an alternative method for DNA isolation from meat and meat products. Copyright © 2016 Elsevier Ltd. All rights reserved.

Study of New Method Combined Ultra-High Frequency (UHF) Method and Ultrasonic Method on PD Detection for GIS

NASA Astrophysics Data System (ADS)

Li, Yanran; Chen, Duo; Zhang, Jiwei; Chen, Ning; Li, Xiaoqi; Gong, Xiaojing

2017-09-01

GIS (gas insulated switchgear), is an important equipment in power system. Partial discharge plays an important role in detecting the insulation performance of GIS. UHF method and ultrasonic method frequently used in partial discharge (PD) detection for GIS. It is necessary to investigate UHF method and ultrasonic method for partial discharge in GIS. However, very few studies have been conducted on the method combined this two methods. From the view point of safety, a new method based on UHF method and ultrasonic method of PD detection for GIS is proposed in order to greatly enhance the ability of anti-interference of signal detection and the accuracy of fault localization. This paper presents study aimed at clarifying the effect of the new method combined UHF method and ultrasonic method. Partial discharge tests were performed in laboratory simulated environment. Obtained results show the ability of anti-interference of signal detection and the accuracy of fault localization for this new method combined UHF method and ultrasonic method.

The multigrid preconditioned conjugate gradient method

NASA Technical Reports Server (NTRS)

Tatebe, Osamu

1993-01-01

A multigrid preconditioned conjugate gradient method (MGCG method), which uses the multigrid method as a preconditioner of the PCG method, is proposed. The multigrid method has inherent high parallelism and improves convergence of long wavelength components, which is important in iterative methods. By using this method as a preconditioner of the PCG method, an efficient method with high parallelism and fast convergence is obtained. First, it is considered a necessary condition of the multigrid preconditioner in order to satisfy requirements of a preconditioner of the PCG method. Next numerical experiments show a behavior of the MGCG method and that the MGCG method is superior to both the ICCG method and the multigrid method in point of fast convergence and high parallelism. This fast convergence is understood in terms of the eigenvalue analysis of the preconditioned matrix. From this observation of the multigrid preconditioner, it is realized that the MGCG method converges in very few iterations and the multigrid preconditioner is a desirable preconditioner of the conjugate gradient method.

Energy minimization in medical image analysis: Methodologies and applications.

PubMed

Zhao, Feng; Xie, Xianghua

2016-02-01

Energy minimization is of particular interest in medical image analysis. In the past two decades, a variety of optimization schemes have been developed. In this paper, we present a comprehensive survey of the state-of-the-art optimization approaches. These algorithms are mainly classified into two categories: continuous method and discrete method. The former includes Newton-Raphson method, gradient descent method, conjugate gradient method, proximal gradient method, coordinate descent method, and genetic algorithm-based method, while the latter covers graph cuts method, belief propagation method, tree-reweighted message passing method, linear programming method, maximum margin learning method, simulated annealing method, and iterated conditional modes method. We also discuss the minimal surface method, primal-dual method, and the multi-objective optimization method. In addition, we review several comparative studies that evaluate the performance of different minimization techniques in terms of accuracy, efficiency, or complexity. These optimization techniques are widely used in many medical applications, for example, image segmentation, registration, reconstruction, motion tracking, and compressed sensing. We thus give an overview on those applications as well. Copyright © 2015 John Wiley & Sons, Ltd.

[Comparative study on four kinds of assessment methods of post-marketing safety of Danhong injection].

PubMed

Li, Xuelin; Tang, Jinfa; Meng, Fei; Li, Chunxiao; Xie, Yanming

2011-10-01

To study the adverse reaction of Danhong injection with four kinds of methods, central monitoring method, chart review method, literature study method and spontaneous reporting method, and to compare the differences between them, explore an appropriate method to carry out post-marketing safety evaluation of traditional Chinese medicine injection. Set down the adverse reactions' questionnaire of four kinds of methods, central monitoring method, chart review method, literature study method and collect the information on adverse reactions in a certain period. Danhong injection adverse reaction information from Henan Province spontaneous reporting system was collected with spontaneous reporting method. Carry on data summary and descriptive analysis. Study the adverse reaction of Danhong injection with four methods of central monitoring method, chart review method, literature study method and spontaneous reporting method, the rates of adverse events were 0.993%, 0.336%, 0.515%, 0.067%, respectively. Cyanosis, arrhythmia, hypotension, sweating, erythema, hemorrhage dermatitis, rash, irritability, bleeding gums, toothache, tinnitus, asthma, elevated aminotransferases, constipation, pain are new discovered adverse reactions. The central monitoring method is the appropriate method to carry out post-marketing safety evaluation of traditional Chinese medicine injection, which could objectively reflect the real world of clinical usage.

Ensemble Methods for MiRNA Target Prediction from Expression Data.

PubMed

Le, Thuc Duy; Zhang, Junpeng; Liu, Lin; Li, Jiuyong

2015-01-01

microRNAs (miRNAs) are short regulatory RNAs that are involved in several diseases, including cancers. Identifying miRNA functions is very important in understanding disease mechanisms and determining the efficacy of drugs. An increasing number of computational methods have been developed to explore miRNA functions by inferring the miRNA-mRNA regulatory relationships from data. Each of the methods is developed based on some assumptions and constraints, for instance, assuming linear relationships between variables. For such reasons, computational methods are often subject to the problem of inconsistent performance across different datasets. On the other hand, ensemble methods integrate the results from individual methods and have been proved to outperform each of their individual component methods in theory. In this paper, we investigate the performance of some ensemble methods over the commonly used miRNA target prediction methods. We apply eight different popular miRNA target prediction methods to three cancer datasets, and compare their performance with the ensemble methods which integrate the results from each combination of the individual methods. The validation results using experimentally confirmed databases show that the results of the ensemble methods complement those obtained by the individual methods and the ensemble methods perform better than the individual methods across different datasets. The ensemble method, Pearson+IDA+Lasso, which combines methods in different approaches, including a correlation method, a causal inference method, and a regression method, is the best performed ensemble method in this study. Further analysis of the results of this ensemble method shows that the ensemble method can obtain more targets which could not be found by any of the single methods, and the discovered targets are more statistically significant and functionally enriched. The source codes, datasets, miRNA target predictions by all methods, and the ground truth for validation are available in the Supplementary materials.

Ensemble Methods for MiRNA Target Prediction from Expression Data

PubMed Central

Le, Thuc Duy; Zhang, Junpeng; Liu, Lin; Li, Jiuyong

2015-01-01

Background microRNAs (miRNAs) are short regulatory RNAs that are involved in several diseases, including cancers. Identifying miRNA functions is very important in understanding disease mechanisms and determining the efficacy of drugs. An increasing number of computational methods have been developed to explore miRNA functions by inferring the miRNA-mRNA regulatory relationships from data. Each of the methods is developed based on some assumptions and constraints, for instance, assuming linear relationships between variables. For such reasons, computational methods are often subject to the problem of inconsistent performance across different datasets. On the other hand, ensemble methods integrate the results from individual methods and have been proved to outperform each of their individual component methods in theory. Results In this paper, we investigate the performance of some ensemble methods over the commonly used miRNA target prediction methods. We apply eight different popular miRNA target prediction methods to three cancer datasets, and compare their performance with the ensemble methods which integrate the results from each combination of the individual methods. The validation results using experimentally confirmed databases show that the results of the ensemble methods complement those obtained by the individual methods and the ensemble methods perform better than the individual methods across different datasets. The ensemble method, Pearson+IDA+Lasso, which combines methods in different approaches, including a correlation method, a causal inference method, and a regression method, is the best performed ensemble method in this study. Further analysis of the results of this ensemble method shows that the ensemble method can obtain more targets which could not be found by any of the single methods, and the discovered targets are more statistically significant and functionally enriched. The source codes, datasets, miRNA target predictions by all methods, and the ground truth for validation are available in the Supplementary materials. PMID:26114448

46 CFR 160.077-5 - Incorporation by reference.

Code of Federal Regulations, 2013 CFR

2013-10-01

..., Breaking of Woven Cloth; Grab Method. (ii) Method 5132, Strength of Cloth, Tearing; Falling-Pendulum Method. (iii) Method 5134, Strength of Cloth, Tearing; Tongue Method. (iv) Method 5804.1, Weathering Resistance of Cloth; Accelerated Weathering Method. (v) Method 5762, Mildew Resistance of Textile Materials...

46 CFR 160.077-5 - Incorporation by reference.

Code of Federal Regulations, 2011 CFR

2011-10-01

... Elongation, Breaking of Woven Cloth; Grab Method. (2) Method 5132, Strength of Cloth, Tearing; Falling-Pendulum Method. (3) Method 5134, Strength of Cloth, Tearing; Tongue Method. (4) Method 5804.1, Weathering Resistance of Cloth; Accelerated Weathering Method. (5) Method 5762, Mildew Resistance of Textile Materials...

46 CFR 160.077-5 - Incorporation by reference.

Code of Federal Regulations, 2014 CFR

2014-10-01

..., Breaking of Woven Cloth; Grab Method. (ii) Method 5132, Strength of Cloth, Tearing; Falling-Pendulum Method. (iii) Method 5134, Strength of Cloth, Tearing; Tongue Method. (iv) Method 5804.1, Weathering Resistance of Cloth; Accelerated Weathering Method. (v) Method 5762, Mildew Resistance of Textile Materials...

46 CFR 160.077-5 - Incorporation by reference.

Code of Federal Regulations, 2012 CFR

2012-10-01

... Elongation, Breaking of Woven Cloth; Grab Method. (2) Method 5132, Strength of Cloth, Tearing; Falling-Pendulum Method. (3) Method 5134, Strength of Cloth, Tearing; Tongue Method. (4) Method 5804.1, Weathering Resistance of Cloth; Accelerated Weathering Method. (5) Method 5762, Mildew Resistance of Textile Materials...

Methods for analysis of cracks in three-dimensional solids

NASA Technical Reports Server (NTRS)

Raju, I. S.; Newman, J. C., Jr.

1984-01-01

Various analytical and numerical methods used to evaluate the stress intensity factors for cracks in three-dimensional (3-D) solids are reviewed. Classical exact solutions and many of the approximate methods used in 3-D analyses of cracks are reviewed. The exact solutions for embedded elliptic cracks in infinite solids are discussed. The approximate methods reviewed are the finite element methods, the boundary integral equation (BIE) method, the mixed methods (superposition of analytical and finite element method, stress difference method, discretization-error method, alternating method, finite element-alternating method), and the line-spring model. The finite element method with singularity elements is the most widely used method. The BIE method only needs modeling of the surfaces of the solid and so is gaining popularity. The line-spring model appears to be the quickest way to obtain good estimates of the stress intensity factors. The finite element-alternating method appears to yield the most accurate solution at the minimum cost.

Development and validation of spectrophotometric methods for estimating amisulpride in pharmaceutical preparations.

PubMed

Sharma, Sangita; Neog, Madhurjya; Prajapati, Vipul; Patel, Hiren; Dabhi, Dipti

2010-01-01

Five simple, sensitive, accurate and rapid visible spectrophotometric methods (A, B, C, D and E) have been developed for estimating Amisulpride in pharmaceutical preparations. These are based on the diazotization of Amisulpride with sodium nitrite and hydrochloric acid, followed by coupling with N-(1-naphthyl)ethylenediamine dihydrochloride (Method A), diphenylamine (Method B), beta-naphthol in an alkaline medium (Method C), resorcinol in an alkaline medium (Method D) and chromotropic acid in an alkaline medium (Method E) to form a colored chromogen. The absorption maxima, lambda(max), are at 523 nm for Method A, 382 and 490 nm for Method B, 527 nm for Method C, 521 nm for Method D and 486 nm for Method E. Beer's law was obeyed in the concentration range of 2.5-12.5 microg mL(-1) in Method A, 5-25 and 10-50 microg mL(-1) in Method B, 4-20 microg mL(-1) in Method C, 2.5-12.5 microg mL(-1) in Method D and 5-15 microg mL(-1) in Method E. The results obtained for the proposed methods are in good agreement with labeled amounts, when marketed pharmaceutical preparations were analyzed.

Reconstruction of fluorescence molecular tomography with a cosinoidal level set method.

PubMed

Zhang, Xuanxuan; Cao, Xu; Zhu, Shouping

2017-06-27

Implicit shape-based reconstruction method in fluorescence molecular tomography (FMT) is capable of achieving higher image clarity than image-based reconstruction method. However, the implicit shape method suffers from a low convergence speed and performs unstably due to the utilization of gradient-based optimization methods. Moreover, the implicit shape method requires priori information about the number of targets. A shape-based reconstruction scheme of FMT with a cosinoidal level set method is proposed in this paper. The Heaviside function in the classical implicit shape method is replaced with a cosine function, and then the reconstruction can be accomplished with the Levenberg-Marquardt method rather than gradient-based methods. As a result, the priori information about the number of targets is not required anymore and the choice of step length is avoided. Numerical simulations and phantom experiments were carried out to validate the proposed method. Results of the proposed method show higher contrast to noise ratios and Pearson correlations than the implicit shape method and image-based reconstruction method. Moreover, the number of iterations required in the proposed method is much less than the implicit shape method. The proposed method performs more stably, provides a faster convergence speed than the implicit shape method, and achieves higher image clarity than the image-based reconstruction method.

A Generalized Pivotal Quantity Approach to Analytical Method Validation Based on Total Error.

PubMed

Yang, Harry; Zhang, Jianchun

2015-01-01

The primary purpose of method validation is to demonstrate that the method is fit for its intended use. Traditionally, an analytical method is deemed valid if its performance characteristics such as accuracy and precision are shown to meet prespecified acceptance criteria. However, these acceptance criteria are not directly related to the method's intended purpose, which is usually a gurantee that a high percentage of the test results of future samples will be close to their true values. Alternate "fit for purpose" acceptance criteria based on the concept of total error have been increasingly used. Such criteria allow for assessing method validity, taking into account the relationship between accuracy and precision. Although several statistical test methods have been proposed in literature to test the "fit for purpose" hypothesis, the majority of the methods are not designed to protect the risk of accepting unsuitable methods, thus having the potential to cause uncontrolled consumer's risk. In this paper, we propose a test method based on generalized pivotal quantity inference. Through simulation studies, the performance of the method is compared to five existing approaches. The results show that both the new method and the method based on β-content tolerance interval with a confidence level of 90%, hereafter referred to as the β-content (0.9) method, control Type I error and thus consumer's risk, while the other existing methods do not. It is further demonstrated that the generalized pivotal quantity method is less conservative than the β-content (0.9) method when the analytical methods are biased, whereas it is more conservative when the analytical methods are unbiased. Therefore, selection of either the generalized pivotal quantity or β-content (0.9) method for an analytical method validation depends on the accuracy of the analytical method. It is also shown that the generalized pivotal quantity method has better asymptotic properties than all of the current methods. Analytical methods are often used to ensure safety, efficacy, and quality of medicinal products. According to government regulations and regulatory guidelines, these methods need to be validated through well-designed studies to minimize the risk of accepting unsuitable methods. This article describes a novel statistical test for analytical method validation, which provides better protection for the risk of accepting unsuitable analytical methods. © PDA, Inc. 2015.

Method Engineering: A Service-Oriented Approach

NASA Astrophysics Data System (ADS)

Cauvet, Corine

In the past, a large variety of methods have been published ranging from very generic frameworks to methods for specific information systems. Method Engineering has emerged as a research discipline for designing, constructing and adapting methods for Information Systems development. Several approaches have been proposed as paradigms in method engineering. The meta modeling approach provides means for building methods by instantiation, the component-based approach aims at supporting the development of methods by using modularization constructs such as method fragments, method chunks and method components. This chapter presents an approach (SO2M) for method engineering based on the service paradigm. We consider services as autonomous computational entities that are self-describing, self-configuring and self-adapting. They can be described, published, discovered and dynamically composed for processing a consumer's demand (a developer's requirement). The method service concept is proposed to capture a development process fragment for achieving a goal. Goal orientation in service specification and the principle of service dynamic composition support method construction and method adaptation to different development contexts.

Simultaneous determination of a binary mixture of pantoprazole sodium and itopride hydrochloride by four spectrophotometric methods.

PubMed

Ramadan, Nesrin K; El-Ragehy, Nariman A; Ragab, Mona T; El-Zeany, Badr A

2015-02-25

Four simple, sensitive, accurate and precise spectrophotometric methods were developed for the simultaneous determination of a binary mixture containing Pantoprazole Sodium Sesquihydrate (PAN) and Itopride Hydrochloride (ITH). Method (A) is the derivative ratio method ((1)DD), method (B) is the mean centering of ratio spectra method (MCR), method (C) is the ratio difference method (RD) and method (D) is the isoabsorptive point coupled with third derivative method ((3)D). Linear correlation was obtained in range 8-44 μg/mL for PAN by the four proposed methods, 8-40 μg/mL for ITH by methods A, B and C and 10-40 μg/mL for ITH by method D. The suggested methods were validated according to ICH guidelines. The obtained results were statistically compared with those obtained by the official and a reported method for PAN and ITH, respectively, showing no significant difference with respect to accuracy and precision. Copyright © 2014 Elsevier B.V. All rights reserved.

Simultaneous determination of a binary mixture of pantoprazole sodium and itopride hydrochloride by four spectrophotometric methods

NASA Astrophysics Data System (ADS)

Ramadan, Nesrin K.; El-Ragehy, Nariman A.; Ragab, Mona T.; El-Zeany, Badr A.

2015-02-01

Four simple, sensitive, accurate and precise spectrophotometric methods were developed for the simultaneous determination of a binary mixture containing Pantoprazole Sodium Sesquihydrate (PAN) and Itopride Hydrochloride (ITH). Method (A) is the derivative ratio method (1DD), method (B) is the mean centering of ratio spectra method (MCR), method (C) is the ratio difference method (RD) and method (D) is the isoabsorptive point coupled with third derivative method (3D). Linear correlation was obtained in range 8-44 μg/mL for PAN by the four proposed methods, 8-40 μg/mL for ITH by methods A, B and C and 10-40 μg/mL for ITH by method D. The suggested methods were validated according to ICH guidelines. The obtained results were statistically compared with those obtained by the official and a reported method for PAN and ITH, respectively, showing no significant difference with respect to accuracy and precision.

Evaluating the efficiency of spectral resolution of univariate methods manipulating ratio spectra and comparing to multivariate methods: An application to ternary mixture in common cold preparation

NASA Astrophysics Data System (ADS)

Moustafa, Azza Aziz; Salem, Hesham; Hegazy, Maha; Ali, Omnia

2015-02-01

Simple, accurate, and selective methods have been developed and validated for simultaneous determination of a ternary mixture of Chlorpheniramine maleate (CPM), Pseudoephedrine HCl (PSE) and Ibuprofen (IBF), in tablet dosage form. Four univariate methods manipulating ratio spectra were applied, method A is the double divisor-ratio difference spectrophotometric method (DD-RD). Method B is double divisor-derivative ratio spectrophotometric method (DD-RD). Method C is derivative ratio spectrum-zero crossing method (DRZC), while method D is mean centering of ratio spectra (MCR). Two multivariate methods were also developed and validated, methods E and F are Principal Component Regression (PCR) and Partial Least Squares (PLSs). The proposed methods have the advantage of simultaneous determination of the mentioned drugs without prior separation steps. They were successfully applied to laboratory-prepared mixtures and to commercial pharmaceutical preparation without any interference from additives. The proposed methods were validated according to the ICH guidelines. The obtained results were statistically compared with the official methods where no significant difference was observed regarding both accuracy and precision.

Methods for elimination of dampness in Building walls

NASA Astrophysics Data System (ADS)

Campian, Cristina; Pop, Maria

2016-06-01

Dampness elimination in building walls is a very sensitive problem, with high costs. Many methods are used, as: chemical method, electro osmotic method or physical method. The RECON method is a representative and a sustainable method in Romania. Italy has the most radical method from all methods. The technology consists in cutting the brick walls, insertion of a special plastic sheeting and injection of a pre-mixed anti-shrinking mortar.

A comparison of several methods of solving nonlinear regression groundwater flow problems

USGS Publications Warehouse

Cooley, Richard L.

1985-01-01

Computational efficiency and computer memory requirements for four methods of minimizing functions were compared for four test nonlinear-regression steady state groundwater flow problems. The fastest methods were the Marquardt and quasi-linearization methods, which required almost identical computer times and numbers of iterations; the next fastest was the quasi-Newton method, and last was the Fletcher-Reeves method, which did not converge in 100 iterations for two of the problems. The fastest method per iteration was the Fletcher-Reeves method, and this was followed closely by the quasi-Newton method. The Marquardt and quasi-linearization methods were slower. For all four methods the speed per iteration was directly related to the number of parameters in the model. However, this effect was much more pronounced for the Marquardt and quasi-linearization methods than for the other two. Hence the quasi-Newton (and perhaps Fletcher-Reeves) method might be more efficient than either the Marquardt or quasi-linearization methods if the number of parameters in a particular model were large, although this remains to be proven. The Marquardt method required somewhat less central memory than the quasi-linearization metilod for three of the four problems. For all four problems the quasi-Newton method required roughly two thirds to three quarters of the memory required by the Marquardt method, and the Fletcher-Reeves method required slightly less memory than the quasi-Newton method. Memory requirements were not excessive for any of the four methods.

Hybrid DFP-CG method for solving unconstrained optimization problems

NASA Astrophysics Data System (ADS)

Osman, Wan Farah Hanan Wan; Asrul Hery Ibrahim, Mohd; Mamat, Mustafa

2017-09-01

The conjugate gradient (CG) method and quasi-Newton method are both well known method for solving unconstrained optimization method. In this paper, we proposed a new method by combining the search direction between conjugate gradient method and quasi-Newton method based on BFGS-CG method developed by Ibrahim et al. The Davidon-Fletcher-Powell (DFP) update formula is used as an approximation of Hessian for this new hybrid algorithm. Numerical result showed that the new algorithm perform well than the ordinary DFP method and proven to posses both sufficient descent and global convergence properties.

Generalization of the Engineering Method to the UNIVERSAL METHOD.

ERIC Educational Resources Information Center

Koen, Billy Vaughn

1987-01-01

Proposes that there is a universal method for all realms of knowledge. Reviews Descartes's definition of the universal method, the engineering definition, and the philosophical basis for the universal method. Contends that the engineering method best represents the universal method. (ML)

Colloidal Electrolytes and the Critical Micelle Concentration

ERIC Educational Resources Information Center

Knowlton, L. G.

1970-01-01

Describes methods for determining the Critical Micelle Concentration of Colloidal Electrolytes; methods described are: (1) methods based on Colligative Properties, (2) methods based on the Electrical Conductivity of Colloidal Electrolytic Solutions, (3) Dye Method, (4) Dye Solubilization Method, and (5) Surface Tension Method. (BR)

Theoretical analysis of three methods for calculating thermal insulation of clothing from thermal manikin.

PubMed

Huang, Jianhua

2012-07-01

There are three methods for calculating thermal insulation of clothing measured with a thermal manikin, i.e. the global method, the serial method, and the parallel method. Under the condition of homogeneous clothing insulation, these three methods yield the same insulation values. If the local heat flux is uniform over the manikin body, the global and serial methods provide the same insulation value. In most cases, the serial method gives a higher insulation value than the global method. There is a possibility that the insulation value from the serial method is lower than the value from the global method. The serial method always gives higher insulation value than the parallel method. The insulation value from the parallel method is higher or lower than the value from the global method, depending on the relationship between the heat loss distribution and the surface temperatures. Under the circumstance of uniform surface temperature distribution over the manikin body, the global and parallel methods give the same insulation value. If the constant surface temperature mode is used in the manikin test, the parallel method can be used to calculate the thermal insulation of clothing. If the constant heat flux mode is used in the manikin test, the serial method can be used to calculate the thermal insulation of clothing. The global method should be used for calculating thermal insulation of clothing for all manikin control modes, especially for thermal comfort regulation mode. The global method should be chosen by clothing manufacturers for labelling their products. The serial and parallel methods provide more information with respect to the different parts of clothing.

Comparison of five methods for the estimation of methane production from vented in vitro systems.

PubMed

Alvarez Hess, P S; Eckard, R J; Jacobs, J L; Hannah, M C; Moate, P J

2018-05-23

There are several methods for estimating methane production (MP) from feedstuffs in vented in vitro systems. One method (A; "gold standard") measures methane proportions in the incubation bottle's head space (HS) and in the vented gas collected in gas bags. Four other methods (B, C, D and E) measure methane proportion in a single gas sample from HS. Method B assumes the same methane proportion in the vented gas as in HS, method C assumes constant methane to carbon dioxide ratio, method D has been developed based on empirical data and method E assumes constant individual venting volumes. This study aimed to compare the MP predictions from these methods to that of the gold standard method under different incubation scenarios, to validate these methods based on their concordance with a gold standard method. Methods C, D and E had greater concordance (0.85, 0.88 and 0.81), lower root mean square error (RMSE) (0.80, 0.72 and 0.85) and lower mean bias (0.20, 0.35, -0.35) with the gold standard than did method B (concordance 0.67, RMSE 1.49 and mean bias 1.26). Methods D and E were simpler to perform than method C and method D was slightly more accurate than method E. Based on precision, accuracy and simplicity of implementation, it is recommended that, when method A cannot be used, methods D and E are preferred to estimate MP from vented in vitro systems. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Kennard-Stone combined with least square support vector machine method for noncontact discriminating human blood species

NASA Astrophysics Data System (ADS)

Zhang, Linna; Li, Gang; Sun, Meixiu; Li, Hongxiao; Wang, Zhennan; Li, Yingxin; Lin, Ling

2017-11-01

Identifying whole bloods to be either human or nonhuman is an important responsibility for import-export ports and inspection and quarantine departments. Analytical methods and DNA testing methods are usually destructive. Previous studies demonstrated that visible diffuse reflectance spectroscopy method can realize noncontact human and nonhuman blood discrimination. An appropriate method for calibration set selection was very important for a robust quantitative model. In this paper, Random Selection (RS) method and Kennard-Stone (KS) method was applied in selecting samples for calibration set. Moreover, proper stoichiometry method can be greatly beneficial for improving the performance of classification model or quantification model. Partial Least Square Discrimination Analysis (PLSDA) method was commonly used in identification of blood species with spectroscopy methods. Least Square Support Vector Machine (LSSVM) was proved to be perfect for discrimination analysis. In this research, PLSDA method and LSSVM method was used for human blood discrimination. Compared with the results of PLSDA method, this method could enhance the performance of identified models. The overall results convinced that LSSVM method was more feasible for identifying human and animal blood species, and sufficiently demonstrated LSSVM method was a reliable and robust method for human blood identification, and can be more effective and accurate.

A Novel Method to Identify Differential Pathways in Hippocampus Alzheimer's Disease.

PubMed

Liu, Chun-Han; Liu, Lian

2017-05-08

BACKGROUND Alzheimer's disease (AD) is the most common type of dementia. The objective of this paper is to propose a novel method to identify differential pathways in hippocampus AD. MATERIAL AND METHODS We proposed a combined method by merging existed methods. Firstly, pathways were identified by four known methods (DAVID, the neaGUI package, the pathway-based co-expressed method, and the pathway network approach), and differential pathways were evaluated through setting weight thresholds. Subsequently, we combined all pathways by a rank-based algorithm and called the method the combined method. Finally, common differential pathways across two or more of five methods were selected. RESULTS Pathways obtained from different methods were also different. The combined method obtained 1639 pathways and 596 differential pathways, which included all pathways gained from the four existing methods; hence, the novel method solved the problem of inconsistent results. Besides, a total of 13 common pathways were identified, such as metabolism, immune system, and cell cycle. CONCLUSIONS We have proposed a novel method by combining four existing methods based on a rank product algorithm, and identified 13 significant differential pathways based on it. These differential pathways might provide insight into treatment and diagnosis of hippocampus AD.

Improved accuracy for finite element structural analysis via an integrated force method

NASA Technical Reports Server (NTRS)

Patnaik, S. N.; Hopkins, D. A.; Aiello, R. A.; Berke, L.

1992-01-01

A comparative study was carried out to determine the accuracy of finite element analyses based on the stiffness method, a mixed method, and the new integrated force and dual integrated force methods. The numerical results were obtained with the following software: MSC/NASTRAN and ASKA for the stiffness method; an MHOST implementation method for the mixed method; and GIFT for the integrated force methods. The results indicate that on an overall basis, the stiffness and mixed methods present some limitations. The stiffness method generally requires a large number of elements in the model to achieve acceptable accuracy. The MHOST method tends to achieve a higher degree of accuracy for course models than does the stiffness method implemented by MSC/NASTRAN and ASKA. The two integrated force methods, which bestow simultaneous emphasis on stress equilibrium and strain compatibility, yield accurate solutions with fewer elements in a model. The full potential of these new integrated force methods remains largely unexploited, and they hold the promise of spawning new finite element structural analysis tools.

Study of comparison between Ultra-high Frequency (UHF) method and ultrasonic method on PD detection for GIS

NASA Astrophysics Data System (ADS)

Li, Yanran; Chen, Duo; Li, Li; Zhang, Jiwei; Li, Guang; Liu, Hongxia

2017-11-01

GIS (gas insulated switchgear), is an important equipment in power system. Partial discharge plays an important role in detecting the insulation performance of GIS. UHF method and ultrasonic method frequently used in partial discharge (PD) detection for GIS. However, few studies have been conducted on comparison of this two methods. From the view point of safety, it is necessary to investigate UHF method and ultrasonic method for partial discharge in GIS. This paper presents study aimed at clarifying the effect of UHF method and ultrasonic method for partial discharge caused by free metal particles in GIS. Partial discharge tests were performed in laboratory simulated environment. Obtained results show the ability of anti-interference of signal detection and the accuracy of fault localization for UHF method and ultrasonic method. A new method based on UHF method and ultrasonic method of PD detection for GIS is proposed in order to greatly enhance the ability of anti-interference of signal detection and the accuracy of detection localization.

Comparison of four extraction/methylation analytical methods to measure fatty acid composition by gas chromatography in meat.

PubMed

Juárez, M; Polvillo, O; Contò, M; Ficco, A; Ballico, S; Failla, S

2008-05-09

Four different extraction-derivatization methods commonly used for fatty acid analysis in meat (in situ or one-step method, saponification method, classic method and a combination of classic extraction and saponification derivatization) were tested. The in situ method had low recovery and variation. The saponification method showed the best balance between recovery, precision, repeatability and reproducibility. The classic method had high recovery and acceptable variation values, except for the polyunsaturated fatty acids, showing higher variation than the former methods. The combination of extraction and methylation steps had great recovery values, but the precision, repeatability and reproducibility were not acceptable. Therefore the saponification method would be more convenient for polyunsaturated fatty acid analysis, whereas the in situ method would be an alternative for fast analysis. However the classic method would be the method of choice for the determination of the different lipid classes.

Birth Control Methods

MedlinePlus

... Z Health Topics Birth control methods Birth control methods > A-Z Health Topics Birth control methods fact ... To receive Publications email updates Submit Birth control methods Birth control (contraception) is any method, medicine, or ...

26 CFR 1.381(c)(5)-1 - Inventories.

Code of Federal Regulations, 2011 CFR

2011-04-01

... the dollar-value method, use the double-extension method, pool under the natural business unit method... double-extension method, pool under the natural business unit method, and value annual inventory... natural business unit method while P corporation pools under the multiple pool method. In addition, O...

26 CFR 1.381(c)(5)-1 - Inventories.

Code of Federal Regulations, 2010 CFR

2010-04-01

... the dollar-value method, use the double-extension method, pool under the natural business unit method... double-extension method, pool under the natural business unit method, and value annual inventory... natural business unit method while P corporation pools under the multiple pool method. In addition, O...

46 CFR 160.076-11 - Incorporation by reference.

Code of Federal Regulations, 2011 CFR

2011-10-01

... following methods: (1) Method 5100, Strength and Elongation, Breaking of Woven Cloth; Grab Method, 160.076-25; (2) Method 5132, Strength of Cloth, Tearing; Falling-Pendulum Method, 160.076-25; (3) Method 5134, Strength of Cloth, Tearing; Tongue Method, 160.076-25. Underwriters Laboratories (UL) Underwriters...

Costs and Efficiency of Online and Offline Recruitment Methods: A Web-Based Cohort Study

PubMed Central

Riis, Anders H; Hatch, Elizabeth E; Wise, Lauren A; Nielsen, Marie G; Rothman, Kenneth J; Toft Sørensen, Henrik; Mikkelsen, Ellen M

2017-01-01

Background The Internet is widely used to conduct research studies on health issues. Many different methods are used to recruit participants for such studies, but little is known about how various recruitment methods compare in terms of efficiency and costs. Objective The aim of our study was to compare online and offline recruitment methods for Internet-based studies in terms of efficiency (number of recruited participants) and costs per participant. Methods We employed several online and offline recruitment methods to enroll 18- to 45-year-old women in an Internet-based Danish prospective cohort study on fertility. Offline methods included press releases, posters, and flyers. Online methods comprised advertisements placed on five different websites, including Facebook and Netdoktor.dk. We defined seven categories of mutually exclusive recruitment methods and used electronic tracking via unique Uniform Resource Locator (URL) and self-reported data to identify the recruitment method for each participant. For each method, we calculated the average cost per participant and efficiency, that is, the total number of recruited participants. Results We recruited 8252 study participants. Of these, 534 were excluded as they could not be assigned to a specific recruitment method. The final study population included 7724 participants, of whom 803 (10.4%) were recruited by offline methods, 3985 (51.6%) by online methods, 2382 (30.8%) by online methods not initiated by us, and 554 (7.2%) by other methods. Overall, the average cost per participant was €6.22 for online methods initiated by us versus €9.06 for offline methods. Costs per participant ranged from €2.74 to €105.53 for online methods and from €0 to €67.50 for offline methods. Lowest average costs per participant were for those recruited from Netdoktor.dk (€2.99) and from Facebook (€3.44). Conclusions In our Internet-based cohort study, online recruitment methods were superior to offline methods in terms of efficiency (total number of participants enrolled). The average cost per recruited participant was also lower for online than for offline methods, although costs varied greatly among both online and offline recruitment methods. We observed a decrease in the efficiency of some online recruitment methods over time, suggesting that it may be optimal to adopt multiple online methods. PMID:28249833

Interior-Point Methods for Linear Programming: A Review

ERIC Educational Resources Information Center

Singh, J. N.; Singh, D.

2002-01-01

The paper reviews some recent advances in interior-point methods for linear programming and indicates directions in which future progress can be made. Most of the interior-point methods belong to any of three categories: affine-scaling methods, potential reduction methods and central path methods. These methods are discussed together with…

The Relation of Finite Element and Finite Difference Methods

NASA Technical Reports Server (NTRS)

Vinokur, M.

1976-01-01

Finite element and finite difference methods are examined in order to bring out their relationship. It is shown that both methods use two types of discrete representations of continuous functions. They differ in that finite difference methods emphasize the discretization of independent variable, while finite element methods emphasize the discretization of dependent variable (referred to as functional approximations). An important point is that finite element methods use global piecewise functional approximations, while finite difference methods normally use local functional approximations. A general conclusion is that finite element methods are best designed to handle complex boundaries, while finite difference methods are superior for complex equations. It is also shown that finite volume difference methods possess many of the advantages attributed to finite element methods.

[Baseflow separation methods in hydrological process research: a review].

PubMed

Xu, Lei-Lei; Liu, Jing-Lin; Jin, Chang-Jie; Wang, An-Zhi; Guan, De-Xin; Wu, Jia-Bing; Yuan, Feng-Hui

2011-11-01

Baseflow separation research is regarded as one of the most important and difficult issues in hydrology and ecohydrology, but lacked of unified standards in the concepts and methods. This paper introduced the theories of baseflow separation based on the definitions of baseflow components, and analyzed the development course of different baseflow separation methods. Among the methods developed, graph separation method is simple and applicable but arbitrary, balance method accords with hydrological mechanism but is difficult in application, whereas time series separation method and isotopic method can overcome the subjective and arbitrary defects caused by graph separation method, and thus can obtain the baseflow procedure quickly and efficiently. In recent years, hydrological modeling, digital filtering, and isotopic method are the main methods used for baseflow separation.

Semi top-down method combined with earth-bank, an effective method for basement construction.

NASA Astrophysics Data System (ADS)

Tuan, B. Q.; Tam, Ng M.

2018-04-01

Choosing an appropriate method of deep excavation not only plays a decisive role in technical success, but also in economics of the construction project. Presently, we mainly base on to key methods: “Bottom-up” and “Top-down” construction method. Right now, this paper presents an another method of construction that is “Semi Top-down method combining with earth-bank” in order to take the advantages and limit the weakness of the above methods. The Bottom-up method was improved by using the earth-bank to stabilize retaining walls instead of the bracing steel struts. The Top-down method was improved by using the open cut method for the half of the earthwork quantities.

Marker-based reconstruction of the kinematics of a chain of segments: a new method that incorporates joint kinematic constraints.

PubMed

Klous, Miriam; Klous, Sander

2010-07-01

The aim of skin-marker-based motion analysis is to reconstruct the motion of a kinematical model from noisy measured motion of skin markers. Existing kinematic models for reconstruction of chains of segments can be divided into two categories: analytical methods that do not take joint constraints into account and numerical global optimization methods that do take joint constraints into account but require numerical optimization of a large number of degrees of freedom, especially when the number of segments increases. In this study, a new and largely analytical method for a chain of rigid bodies is presented, interconnected in spherical joints (chain-method). In this method, the number of generalized coordinates to be determined through numerical optimization is three, irrespective of the number of segments. This new method is compared with the analytical method of Veldpaus et al. [1988, "A Least-Squares Algorithm for the Equiform Transformation From Spatial Marker Co-Ordinates," J. Biomech., 21, pp. 45-54] (Veldpaus-method, a method of the first category) and the numerical global optimization method of Lu and O'Connor [1999, "Bone Position Estimation From Skin-Marker Co-Ordinates Using Global Optimization With Joint Constraints," J. Biomech., 32, pp. 129-134] (Lu-method, a method of the second category) regarding the effects of continuous noise simulating skin movement artifacts and regarding systematic errors in joint constraints. The study is based on simulated data to allow a comparison of the results of the different algorithms with true (noise- and error-free) marker locations. Results indicate a clear trend that accuracy for the chain-method is higher than the Veldpaus-method and similar to the Lu-method. Because large parts of the equations in the chain-method can be solved analytically, the speed of convergence in this method is substantially higher than in the Lu-method. With only three segments, the average number of required iterations with the chain-method is 3.0+/-0.2 times lower than with the Lu-method when skin movement artifacts are simulated by applying a continuous noise model. When simulating systematic errors in joint constraints, the number of iterations for the chain-method was almost a factor 5 lower than the number of iterations for the Lu-method. However, the Lu-method performs slightly better than the chain-method. The RMSD value between the reconstructed and actual marker positions is approximately 57% of the systematic error on the joint center positions for the Lu-method compared with 59% for the chain-method.

Novel two wavelength spectrophotometric methods for simultaneous determination of binary mixtures with severely overlapping spectra

NASA Astrophysics Data System (ADS)

Lotfy, Hayam M.; Saleh, Sarah S.; Hassan, Nagiba Y.; Salem, Hesham

2015-02-01

This work presents the application of different spectrophotometric techniques based on two wavelengths for the determination of severely overlapped spectral components in a binary mixture without prior separation. Four novel spectrophotometric methods were developed namely: induced dual wavelength method (IDW), dual wavelength resolution technique (DWRT), advanced amplitude modulation method (AAM) and induced amplitude modulation method (IAM). The results of the novel methods were compared to that of three well-established methods which were: dual wavelength method (DW), Vierordt's method (VD) and bivariate method (BV). The developed methods were applied for the analysis of the binary mixture of hydrocortisone acetate (HCA) and fusidic acid (FSA) formulated as topical cream accompanied by the determination of methyl paraben and propyl paraben present as preservatives. The specificity of the novel methods was investigated by analyzing laboratory prepared mixtures and the combined dosage form. The methods were validated as per ICH guidelines where accuracy, repeatability, inter-day precision and robustness were found to be within the acceptable limits. The results obtained from the proposed methods were statistically compared with official ones where no significant difference was observed. No difference was observed between the obtained results when compared to the reported HPLC method, which proved that the developed methods could be alternative to HPLC techniques in quality control laboratories.

Determination of Slope Safety Factor with Analytical Solution and Searching Critical Slip Surface with Genetic-Traversal Random Method

PubMed Central

2014-01-01

In the current practice, to determine the safety factor of a slope with two-dimensional circular potential failure surface, one of the searching methods for the critical slip surface is Genetic Algorithm (GA), while the method to calculate the slope safety factor is Fellenius' slices method. However GA needs to be validated with more numeric tests, while Fellenius' slices method is just an approximate method like finite element method. This paper proposed a new method to determine the minimum slope safety factor which is the determination of slope safety factor with analytical solution and searching critical slip surface with Genetic-Traversal Random Method. The analytical solution is more accurate than Fellenius' slices method. The Genetic-Traversal Random Method uses random pick to utilize mutation. A computer automatic search program is developed for the Genetic-Traversal Random Method. After comparison with other methods like slope/w software, results indicate that the Genetic-Traversal Random Search Method can give very low safety factor which is about half of the other methods. However the obtained minimum safety factor with Genetic-Traversal Random Search Method is very close to the lower bound solutions of slope safety factor given by the Ansys software. PMID:24782679

Enumeration of total aerobic microorganisms in foods by SimPlate Total Plate Count-Color Indicator methods and conventional culture methods: collaborative study.

PubMed

Feldsine, Philip T; Leung, Stephanie C; Lienau, Andrew H; Mui, Linda A; Townsend, David E

2003-01-01

The relative efficacy of the SimPlate Total Plate Count-Color Indicator (TPC-CI) method (SimPlate 35 degrees C) was compared with the AOAC Official Method 966.23 (AOAC 35 degrees C) for enumeration of total aerobic microorganisms in foods. The SimPlate TPC-CI method, incubated at 30 degrees C (SimPlate 30 degrees C), was also compared with the International Organization for Standardization (ISO) 4833 method (ISO 30 degrees C). Six food types were analyzed: ground black pepper, flour, nut meats, frozen hamburger patties, frozen fruits, and fresh vegetables. All foods tested were naturally contaminated. Nineteen laboratories throughout North America and Europe participated in the study. Three method comparisons were conducted. In general, there was <0.3 mean log count difference in recovery among the SimPlate methods and their corresponding reference methods. Mean log counts between the 2 reference methods were also very similar. Repeatability (Sr) and reproducibility (SR) standard deviations were similar among the 3 method comparisons. The SimPlate method (35 degrees C) and the AOAC method were comparable for enumerating total aerobic microorganisms in foods. Similarly, the SimPlate method (30 degrees C) was comparable to the ISO method when samples were prepared and incubated according to the ISO method.

Computational time analysis of the numerical solution of 3D electrostatic Poisson's equation

NASA Astrophysics Data System (ADS)

Kamboh, Shakeel Ahmed; Labadin, Jane; Rigit, Andrew Ragai Henri; Ling, Tech Chaw; Amur, Khuda Bux; Chaudhary, Muhammad Tayyab

2015-05-01

3D Poisson's equation is solved numerically to simulate the electric potential in a prototype design of electrohydrodynamic (EHD) ion-drag micropump. Finite difference method (FDM) is employed to discretize the governing equation. The system of linear equations resulting from FDM is solved iteratively by using the sequential Jacobi (SJ) and sequential Gauss-Seidel (SGS) methods, simulation results are also compared to examine the difference between the results. The main objective was to analyze the computational time required by both the methods with respect to different grid sizes and parallelize the Jacobi method to reduce the computational time. In common, the SGS method is faster than the SJ method but the data parallelism of Jacobi method may produce good speedup over SGS method. In this study, the feasibility of using parallel Jacobi (PJ) method is attempted in relation to SGS method. MATLAB Parallel/Distributed computing environment is used and a parallel code for SJ method is implemented. It was found that for small grid size the SGS method remains dominant over SJ method and PJ method while for large grid size both the sequential methods may take nearly too much processing time to converge. Yet, the PJ method reduces computational time to some extent for large grid sizes.

Completed Suicide with Violent and Non-Violent Methods in Rural Shandong, China: A Psychological Autopsy Study

PubMed Central

Sun, Shi-Hua; Jia, Cun-Xian

2014-01-01

Background This study aims to describe the specific characteristics of completed suicides by violent methods and non-violent methods in rural Chinese population, and to explore the related factors for corresponding methods. Methods Data of this study came from investigation of 199 completed suicide cases and their paired controls of rural areas in three different counties in Shandong, China, by interviewing one informant of each subject using the method of Psychological Autopsy (PA). Results There were 78 (39.2%) suicides with violent methods and 121 (60.8%) suicides with non-violent methods. Ingesting pesticides, as a non-violent method, appeared to be the most common suicide method (103, 51.8%). Hanging (73 cases, 36.7%) and drowning (5 cases, 2.5%) were the only violent methods observed. Storage of pesticides at home and higher suicide intent score were significantly associated with choice of violent methods while committing suicide. Risk factors related to suicide death included negative life events and hopelessness. Conclusions Suicide with violent methods has different factors from suicide with non-violent methods. Suicide methods should be considered in suicide prevention and intervention strategies. PMID:25111835

A review of propeller noise prediction methodology: 1919-1994

NASA Technical Reports Server (NTRS)

Metzger, F. Bruce

1995-01-01

This report summarizes a review of the literature regarding propeller noise prediction methods. The review is divided into six sections: (1) early methods; (2) more recent methods based on earlier theory; (3) more recent methods based on the Acoustic Analogy; (4) more recent methods based on Computational Acoustics; (5) empirical methods; and (6) broadband methods. The report concludes that there are a large number of noise prediction procedures available which vary markedly in complexity. Deficiencies in accuracy of methods in many cases may be related, not to the methods themselves, but the accuracy and detail of the aerodynamic inputs used to calculate noise. The steps recommended in the report to provide accurate and easy to use prediction methods are: (1) identify reliable test data; (2) define and conduct test programs to fill gaps in the existing data base; (3) identify the most promising prediction methods; (4) evaluate promising prediction methods relative to the data base; (5) identify and correct the weaknesses in the prediction methods, including lack of user friendliness, and include features now available only in research codes; (6) confirm the accuracy of improved prediction methods to the data base; and (7) make the methods widely available and provide training in their use.

A different approach to estimate nonlinear regression model using numerical methods

NASA Astrophysics Data System (ADS)

Mahaboob, B.; Venkateswarlu, B.; Mokeshrayalu, G.; Balasiddamuni, P.

2017-11-01

This research paper concerns with the computational methods namely the Gauss-Newton method, Gradient algorithm methods (Newton-Raphson method, Steepest Descent or Steepest Ascent algorithm method, the Method of Scoring, the Method of Quadratic Hill-Climbing) based on numerical analysis to estimate parameters of nonlinear regression model in a very different way. Principles of matrix calculus have been used to discuss the Gradient-Algorithm methods. Yonathan Bard [1] discussed a comparison of gradient methods for the solution of nonlinear parameter estimation problems. However this article discusses an analytical approach to the gradient algorithm methods in a different way. This paper describes a new iterative technique namely Gauss-Newton method which differs from the iterative technique proposed by Gorden K. Smyth [2]. Hans Georg Bock et.al [10] proposed numerical methods for parameter estimation in DAE’s (Differential algebraic equation). Isabel Reis Dos Santos et al [11], Introduced weighted least squares procedure for estimating the unknown parameters of a nonlinear regression metamodel. For large-scale non smooth convex minimization the Hager and Zhang (HZ) conjugate gradient Method and the modified HZ (MHZ) method were presented by Gonglin Yuan et al [12].

Sorting protein decoys by machine-learning-to-rank

PubMed Central

Jing, Xiaoyang; Wang, Kai; Lu, Ruqian; Dong, Qiwen

2016-01-01

Much progress has been made in Protein structure prediction during the last few decades. As the predicted models can span a broad range of accuracy spectrum, the accuracy of quality estimation becomes one of the key elements of successful protein structure prediction. Over the past years, a number of methods have been developed to address this issue, and these methods could be roughly divided into three categories: the single-model methods, clustering-based methods and quasi single-model methods. In this study, we develop a single-model method MQAPRank based on the learning-to-rank algorithm firstly, and then implement a quasi single-model method Quasi-MQAPRank. The proposed methods are benchmarked on the 3DRobot and CASP11 dataset. The five-fold cross-validation on the 3DRobot dataset shows the proposed single model method outperforms other methods whose outputs are taken as features of the proposed method, and the quasi single-model method can further enhance the performance. On the CASP11 dataset, the proposed methods also perform well compared with other leading methods in corresponding categories. In particular, the Quasi-MQAPRank method achieves a considerable performance on the CASP11 Best150 dataset. PMID:27530967

Sorting protein decoys by machine-learning-to-rank.

PubMed

Jing, Xiaoyang; Wang, Kai; Lu, Ruqian; Dong, Qiwen

2016-08-17

Much progress has been made in Protein structure prediction during the last few decades. As the predicted models can span a broad range of accuracy spectrum, the accuracy of quality estimation becomes one of the key elements of successful protein structure prediction. Over the past years, a number of methods have been developed to address this issue, and these methods could be roughly divided into three categories: the single-model methods, clustering-based methods and quasi single-model methods. In this study, we develop a single-model method MQAPRank based on the learning-to-rank algorithm firstly, and then implement a quasi single-model method Quasi-MQAPRank. The proposed methods are benchmarked on the 3DRobot and CASP11 dataset. The five-fold cross-validation on the 3DRobot dataset shows the proposed single model method outperforms other methods whose outputs are taken as features of the proposed method, and the quasi single-model method can further enhance the performance. On the CASP11 dataset, the proposed methods also perform well compared with other leading methods in corresponding categories. In particular, the Quasi-MQAPRank method achieves a considerable performance on the CASP11 Best150 dataset.

Improved accuracy for finite element structural analysis via a new integrated force method

NASA Technical Reports Server (NTRS)

Patnaik, Surya N.; Hopkins, Dale A.; Aiello, Robert A.; Berke, Laszlo

1992-01-01

A comparative study was carried out to determine the accuracy of finite element analyses based on the stiffness method, a mixed method, and the new integrated force and dual integrated force methods. The numerical results were obtained with the following software: MSC/NASTRAN and ASKA for the stiffness method; an MHOST implementation method for the mixed method; and GIFT for the integrated force methods. The results indicate that on an overall basis, the stiffness and mixed methods present some limitations. The stiffness method generally requires a large number of elements in the model to achieve acceptable accuracy. The MHOST method tends to achieve a higher degree of accuracy for course models than does the stiffness method implemented by MSC/NASTRAN and ASKA. The two integrated force methods, which bestow simultaneous emphasis on stress equilibrium and strain compatibility, yield accurate solutions with fewer elements in a model. The full potential of these new integrated force methods remains largely unexploited, and they hold the promise of spawning new finite element structural analysis tools.

Wideband characterization of the complex wave number and characteristic impedance of sound absorbers.

PubMed

Salissou, Yacoubou; Panneton, Raymond

2010-11-01

Several methods for measuring the complex wave number and the characteristic impedance of sound absorbers have been proposed in the literature. These methods can be classified into single frequency and wideband methods. In this paper, the main existing methods are revisited and discussed. An alternative method which is not well known or discussed in the literature while exhibiting great potential is also discussed. This method is essentially an improvement of the wideband method described by Iwase et al., rewritten so that the setup is more ISO 10534-2 standard-compliant. Glass wool, melamine foam and acoustical/thermal insulator wool are used to compare the main existing wideband non-iterative methods with this alternative method. It is found that, in the middle and high frequency ranges the alternative method yields results that are comparable in accuracy to the classical two-cavity method and the four-microphone transfer-matrix method. However, in the low frequency range, the alternative method appears to be more accurate than the other methods, especially when measuring the complex wave number.

Methods for environmental change; an exploratory study.

PubMed

Kok, Gerjo; Gottlieb, Nell H; Panne, Robert; Smerecnik, Chris

2012-11-28

While the interest of health promotion researchers in change methods directed at the target population has a long tradition, interest in change methods directed at the environment is still developing. In this survey, the focus is on methods for environmental change; especially about how these are composed of methods for individual change ('Bundling') and how within one environmental level, organizations, methods differ when directed at the management ('At') or applied by the management ('From'). The first part of this online survey dealt with examining the 'bundling' of individual level methods to methods at the environmental level. The question asked was to what extent the use of an environmental level method would involve the use of certain individual level methods. In the second part of the survey the question was whether there are differences between applying methods directed 'at' an organization (for instance, by a health promoter) versus 'from' within an organization itself. All of the 20 respondents are experts in the field of health promotion. Methods at the individual level are frequently bundled together as part of a method at a higher ecological level. A number of individual level methods are popular as part of most of the environmental level methods, while others are not chosen very often. Interventions directed at environmental agents often have a strong focus on the motivational part of behavior change.There are different approaches targeting a level or being targeted from a level. The health promoter will use combinations of motivation and facilitation. The manager will use individual level change methods focusing on self-efficacy and skills. Respondents think that any method may be used under the right circumstances, although few endorsed coercive methods. Taxonomies of theoretical change methods for environmental change should include combinations of individual level methods that may be bundled and separate suggestions for methods targeting a level or being targeted from a level. Future research needs to cover more methods to rate and to be rated. Qualitative data may explain some of the surprising outcomes, such as the lack of large differences and the avoidance of coercion. Taxonomies should include the theoretical parameters that limit the effectiveness of the method.

A comparison theorem for the SOR iterative method

NASA Astrophysics Data System (ADS)

Sun, Li-Ying

2005-09-01

In 1997, Kohno et al. have reported numerically that the improving modified Gauss-Seidel method, which was referred to as the IMGS method, is superior to the SOR iterative method. In this paper, we prove that the spectral radius of the IMGS method is smaller than that of the SOR method and Gauss-Seidel method, if the relaxation parameter [omega][set membership, variant](0,1]. As a result, we prove theoretically that this method is succeeded in improving the convergence of some classical iterative methods. Some recent results are improved.

A review of parametric approaches specific to aerodynamic design process

NASA Astrophysics Data System (ADS)

Zhang, Tian-tian; Wang, Zhen-guo; Huang, Wei; Yan, Li

2018-04-01

Parametric modeling of aircrafts plays a crucial role in the aerodynamic design process. Effective parametric approaches have large design space with a few variables. Parametric methods that commonly used nowadays are summarized in this paper, and their principles have been introduced briefly. Two-dimensional parametric methods include B-Spline method, Class/Shape function transformation method, Parametric Section method, Hicks-Henne method and Singular Value Decomposition method, and all of them have wide application in the design of the airfoil. This survey made a comparison among them to find out their abilities in the design of the airfoil, and the results show that the Singular Value Decomposition method has the best parametric accuracy. The development of three-dimensional parametric methods is limited, and the most popular one is the Free-form deformation method. Those methods extended from two-dimensional parametric methods have promising prospect in aircraft modeling. Since different parametric methods differ in their characteristics, real design process needs flexible choice among them to adapt to subsequent optimization procedure.

A Review and Comparison of Methods for Recreating Individual Patient Data from Published Kaplan-Meier Survival Curves for Economic Evaluations: A Simulation Study

PubMed Central

Wan, Xiaomin; Peng, Liubao; Li, Yuanjian

2015-01-01

Background In general, the individual patient-level data (IPD) collected in clinical trials are not available to independent researchers to conduct economic evaluations; researchers only have access to published survival curves and summary statistics. Thus, methods that use published survival curves and summary statistics to reproduce statistics for economic evaluations are essential. Four methods have been identified: two traditional methods 1) least squares method, 2) graphical method; and two recently proposed methods by 3) Hoyle and Henley, 4) Guyot et al. The four methods were first individually reviewed and subsequently assessed regarding their abilities to estimate mean survival through a simulation study. Methods A number of different scenarios were developed that comprised combinations of various sample sizes, censoring rates and parametric survival distributions. One thousand simulated survival datasets were generated for each scenario, and all methods were applied to actual IPD. The uncertainty in the estimate of mean survival time was also captured. Results All methods provided accurate estimates of the mean survival time when the sample size was 500 and a Weibull distribution was used. When the sample size was 100 and the Weibull distribution was used, the Guyot et al. method was almost as accurate as the Hoyle and Henley method; however, more biases were identified in the traditional methods. When a lognormal distribution was used, the Guyot et al. method generated noticeably less bias and a more accurate uncertainty compared with the Hoyle and Henley method. Conclusions The traditional methods should not be preferred because of their remarkable overestimation. When the Weibull distribution was used for a fitted model, the Guyot et al. method was almost as accurate as the Hoyle and Henley method. However, if the lognormal distribution was used, the Guyot et al. method was less biased compared with the Hoyle and Henley method. PMID:25803659

Comparisons of Lagrangian and Eulerian PDF methods in simulations of non-premixed turbulent jet flames with moderate-to-strong turbulence-chemistry interactions

NASA Astrophysics Data System (ADS)

Jaishree, J.; Haworth, D. C.

2012-06-01

Transported probability density function (PDF) methods have been applied widely and effectively for modelling turbulent reacting flows. In most applications of PDF methods to date, Lagrangian particle Monte Carlo algorithms have been used to solve a modelled PDF transport equation. However, Lagrangian particle PDF methods are computationally intensive and are not readily integrated into conventional Eulerian computational fluid dynamics (CFD) codes. Eulerian field PDF methods have been proposed as an alternative. Here a systematic comparison is performed among three methods for solving the same underlying modelled composition PDF transport equation: a consistent hybrid Lagrangian particle/Eulerian mesh (LPEM) method, a stochastic Eulerian field (SEF) method and a deterministic Eulerian field method with a direct-quadrature-method-of-moments closure (a multi-environment PDF-MEPDF method). The comparisons have been made in simulations of a series of three non-premixed, piloted methane-air turbulent jet flames that exhibit progressively increasing levels of local extinction and turbulence-chemistry interactions: Sandia/TUD flames D, E and F. The three PDF methods have been implemented using the same underlying CFD solver, and results obtained using the three methods have been compared using (to the extent possible) equivalent physical models and numerical parameters. Reasonably converged mean and rms scalar profiles are obtained using 40 particles per cell for the LPEM method or 40 Eulerian fields for the SEF method. Results from these stochastic methods are compared with results obtained using two- and three-environment MEPDF methods. The relative advantages and disadvantages of each method in terms of accuracy and computational requirements are explored and identified. In general, the results obtained from the two stochastic methods (LPEM and SEF) are very similar, and are in closer agreement with experimental measurements than those obtained using the MEPDF method, while MEPDF is the most computationally efficient of the three methods. These and other findings are discussed in detail.

AN EULERIAN-LAGRANGIAN LOCALIZED ADJOINT METHOD FOR THE ADVECTION-DIFFUSION EQUATION

EPA Science Inventory

Many numerical methods use characteristic analysis to accommodate the advective component of transport. Such characteristic methods include Eulerian-Lagrangian methods (ELM), modified method of characteristics (MMOC), and operator splitting methods. A generalization of characteri...

Capital investment analysis: three methods.

PubMed

Gapenski, L C

1993-08-01

Three cash flow/discount rate methods can be used when conducting capital budgeting financial analyses: the net operating cash flow method, the net cash flow to investors method, and the net cash flow to equity holders method. The three methods differ in how the financing mix and the benefits of debt financing are incorporated. This article explains the three methods, demonstrates that they are essentially equivalent, and recommends which method to use under specific circumstances.

Effective description of a 3D object for photon transportation in Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Suganuma, R.; Ogawa, K.

2000-06-01

Photon transport simulation by means of the Monte Carlo method is an indispensable technique for examining scatter and absorption correction methods in SPECT and PET. The authors have developed a method for object description with maximum size regions (maximum rectangular regions: MRRs) to speed up photon transport simulation, and compared the computation time with that for conventional object description methods, a voxel-based (VB) method and an octree method, in the simulations of two kinds of phantoms. The simulation results showed that the computation time with the proposed method became about 50% of that with the VD method and about 70% of that with the octree method for a high resolution MCAT phantom. Here, details of the expansion of the MRR method to three dimensions are given. Moreover, the effectiveness of the proposed method was compared with the VB and octree methods.

Region of influence regression for estimating the 50-year flood at ungaged sites

USGS Publications Warehouse

Tasker, Gary D.; Hodge, S.A.; Barks, C.S.

1996-01-01

Five methods of developing regional regression models to estimate flood characteristics at ungaged sites in Arkansas are examined. The methods differ in the manner in which the State is divided into subrogions. Each successive method (A to E) is computationally more complex than the previous method. Method A makes no subdivision. Methods B and C define two and four geographic subrogions, respectively. Method D uses cluster/discriminant analysis to define subrogions on the basis of similarities in watershed characteristics. Method E, the new region of influence method, defines a unique subregion for each ungaged site. Split-sample results indicate that, in terms of root-mean-square error, method E (38 percent error) is best. Methods C and D (42 and 41 percent error) were in a virtual tie for second, and methods B (44 percent error) and A (49 percent error) were fourth and fifth best.

Scalable parallel elastic-plastic finite element analysis using a quasi-Newton method with a balancing domain decomposition preconditioner

NASA Astrophysics Data System (ADS)

Yusa, Yasunori; Okada, Hiroshi; Yamada, Tomonori; Yoshimura, Shinobu

2018-04-01

A domain decomposition method for large-scale elastic-plastic problems is proposed. The proposed method is based on a quasi-Newton method in conjunction with a balancing domain decomposition preconditioner. The use of a quasi-Newton method overcomes two problems associated with the conventional domain decomposition method based on the Newton-Raphson method: (1) avoidance of a double-loop iteration algorithm, which generally has large computational complexity, and (2) consideration of the local concentration of nonlinear deformation, which is observed in elastic-plastic problems with stress concentration. Moreover, the application of a balancing domain decomposition preconditioner ensures scalability. Using the conventional and proposed domain decomposition methods, several numerical tests, including weak scaling tests, were performed. The convergence performance of the proposed method is comparable to that of the conventional method. In particular, in elastic-plastic analysis, the proposed method exhibits better convergence performance than the conventional method.

Designing Class Methods from Dataflow Diagrams

NASA Astrophysics Data System (ADS)

Shoval, Peretz; Kabeli-Shani, Judith

A method for designing the class methods of an information system is described. The method is part of FOOM - Functional and Object-Oriented Methodology. In the analysis phase of FOOM, two models defining the users' requirements are created: a conceptual data model - an initial class diagram; and a functional model - hierarchical OO-DFDs (object-oriented dataflow diagrams). Based on these models, a well-defined process of methods design is applied. First, the OO-DFDs are converted into transactions, i.e., system processes that supports user task. The components and the process logic of each transaction are described in detail, using pseudocode. Then, each transaction is decomposed, according to well-defined rules, into class methods of various types: basic methods, application-specific methods and main transaction (control) methods. Each method is attached to a proper class; messages between methods express the process logic of each transaction. The methods are defined using pseudocode or message charts.

Simple Test Functions in Meshless Local Petrov-Galerkin Methods

NASA Technical Reports Server (NTRS)

Raju, Ivatury S.

2016-01-01

Two meshless local Petrov-Galerkin (MLPG) methods based on two different trial functions but that use a simple linear test function were developed for beam and column problems. These methods used generalized moving least squares (GMLS) and radial basis (RB) interpolation functions as trial functions. These two methods were tested on various patch test problems. Both methods passed the patch tests successfully. Then the methods were applied to various beam vibration problems and problems involving Euler and Beck's columns. Both methods yielded accurate solutions for all problems studied. The simple linear test function offers considerable savings in computing efforts as the domain integrals involved in the weak form are avoided. The two methods based on this simple linear test function method produced accurate results for frequencies and buckling loads. Of the two methods studied, the method with radial basis trial functions is very attractive as the method is simple, accurate, and robust.

Leapfrog variants of iterative methods for linear algebra equations

NASA Technical Reports Server (NTRS)

Saylor, Paul E.

1988-01-01

Two iterative methods are considered, Richardson's method and a general second order method. For both methods, a variant of the method is derived for which only even numbered iterates are computed. The variant is called a leapfrog method. Comparisons between the conventional form of the methods and the leapfrog form are made under the assumption that the number of unknowns is large. In the case of Richardson's method, it is possible to express the final iterate in terms of only the initial approximation, a variant of the iteration called the grand-leap method. In the case of the grand-leap variant, a set of parameters is required. An algorithm is presented to compute these parameters that is related to algorithms to compute the weights and abscissas for Gaussian quadrature. General algorithms to implement the leapfrog and grand-leap methods are presented. Algorithms for the important special case of the Chebyshev method are also given.

Development of a Coordinate Transformation method for direct georeferencing in map projection frames

NASA Astrophysics Data System (ADS)

Zhao, Haitao; Zhang, Bing; Wu, Changshan; Zuo, Zhengli; Chen, Zhengchao

2013-03-01

This paper develops a novel Coordinate Transformation method (CT-method), with which the orientation angles (roll, pitch, heading) of the local tangent frame of the GPS/INS system are transformed into those (omega, phi, kappa) of the map projection frame for direct georeferencing (DG). Especially, the orientation angles in the map projection frame were derived from a sequence of coordinate transformations. The effectiveness of orientation angles transformation was verified through comparing with DG results obtained from conventional methods (Legat method and POSPac method) using empirical data. Moreover, the CT-method was also validated with simulated data. One advantage of the proposed method is that the orientation angles can be acquired simultaneously while calculating position elements of exterior orientation (EO) parameters and auxiliary points coordinates by coordinate transformation. These three methods were demonstrated and compared using empirical data. Empirical results show that the CT-method is both as sound and effective as Legat method. Compared with POSPac method, the CT-method is more suitable for calculating EO parameters for DG in map projection frames. DG accuracy of the CT-method and Legat method are at the same level. DG results of all these three methods have systematic errors in height due to inconsistent length projection distortion in the vertical and horizontal components, and these errors can be significantly reduced using the EO height correction technique in Legat's approach. Similar to the results obtained with empirical data, the effectiveness of the CT-method was also proved with simulated data. POSPac method: The method is presented by Applanix POSPac software technical note (Hutton and Savina, 1997). It is implemented in the POSEO module of POSPac software.

Comparison of four USEPA digestion methods for trace metal analysis using certified and Florida soils

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, M.; Ma, L.Q.

1998-11-01

It is critical to compare existing sample digestion methods for evaluating soil contamination and remediation. USEPA Methods 3050, 3051, 3051a, and 3052 were used to digest standard reference materials and representative Florida surface soils. Fifteen trace metals (Ag, As, Ba, Be, Cd, Cr, Cu, Hg, Mn, Mo, Ni, Pb, Sb, Se, and Za), and six macro elements (Al, Ca, Fe, K, Mg, and P) were analyzed. Precise analysis was achieved for all elements except for Cd, Mo, Se, and Sb in NIST SRMs 2704 and 2709 by USEPA Methods 3050 and 3051, and for all elements except for As, Mo,more » Sb, and Se in NIST SRM 2711 by USEPA Method 3052. No significant differences were observed for the three NIST SRMs between the microwave-assisted USEPA Methods 3051 and 3051A and the conventional USEPA Method 3050 Methods 3051 and 3051a and the conventional USEPA Method 3050 except for Hg, Sb, and Se. USEPA Method 3051a provided comparable values for NIST SRMs certified using USEPA Method 3050. However, for method correlation coefficients and elemental recoveries in 40 Florida surface soils, USEPA Method 3051a was an overall better alternative for Method 3050 than was Method 3051. Among the four digestion methods, the microwave-assisted USEPA Method 3052 achieved satisfactory recoveries for all elements except As and Mg using NIST SRM 2711. This total-total digestion method provided greater recoveries for 12 elements Ag, Be, Cr, Fe, K, Mn, Mo, Ni, Pb, Sb, Se, and Zn, but lower recoveries for Mg in Florida soils than did the total-recoverable digestion methods.« less

[Comparative analysis between diatom nitric acid digestion method and plankton 16S rDNA PCR method].

PubMed

Han, Jun-ge; Wang, Cheng-bao; Li, Xing-biao; Fan, Yan-yan; Feng, Xiang-ping

2013-10-01

To compare and explore the application value of diatom nitric acid digestion method and plankton 16S rDNA PCR method for drowning identification. Forty drowning cases from 2010 to 2011 were collected from Department of Forensic Medicine of Wenzhou Medical University. Samples including lung, kidney, liver and field water from each case were tested with diatom nitric acid digestion method and plankton 16S rDNA PCR method, respectively. The Diatom nitric acid digestion method and plankton 16S rDNA PCR method required 20 g and 2 g of each organ, and 15 mL and 1.5 mL of field water, respectively. The inspection time and detection rate were compared between the two methods. Diatom nitric acid digestion method mainly detected two species of diatoms, Centriae and Pennatae, while plankton 16S rDNA PCR method amplified a length of 162 bp band. The average inspection time of each case of the Diatom nitric acid digestion method was (95.30 +/- 2.78) min less than (325.33 +/- 14.18) min of plankton 16S rDNA PCR method (P < 0.05). The detection rates of two methods for field water and lung were both 100%. For liver and kidney, the detection rate of plankton 16S rDNA PCR method was both 80%, higher than 40% and 30% of diatom nitric acid digestion method (P < 0.05), respectively. The laboratory testing method needs to be appropriately selected according to the specific circumstances in the forensic appraisal of drowning. Compared with diatom nitric acid digestion method, plankton 16S rDNA PCR method has practice values with such advantages as less quantity of samples, huge information and high specificity.

Reliable clarity automatic-evaluation method for optical remote sensing images

NASA Astrophysics Data System (ADS)

Qin, Bangyong; Shang, Ren; Li, Shengyang; Hei, Baoqin; Liu, Zhiwen

2015-10-01

Image clarity, which reflects the sharpness degree at the edge of objects in images, is an important quality evaluate index for optical remote sensing images. Scholars at home and abroad have done a lot of work on estimation of image clarity. At present, common clarity-estimation methods for digital images mainly include frequency-domain function methods, statistical parametric methods, gradient function methods and edge acutance methods. Frequency-domain function method is an accurate clarity-measure approach. However, its calculation process is complicate and cannot be carried out automatically. Statistical parametric methods and gradient function methods are both sensitive to clarity of images, while their results are easy to be affected by the complex degree of images. Edge acutance method is an effective approach for clarity estimate, while it needs picking out the edges manually. Due to the limits in accuracy, consistent or automation, these existing methods are not applicable to quality evaluation of optical remote sensing images. In this article, a new clarity-evaluation method, which is based on the principle of edge acutance algorithm, is proposed. In the new method, edge detection algorithm and gradient search algorithm are adopted to automatically search the object edges in images. Moreover, The calculation algorithm for edge sharpness has been improved. The new method has been tested with several groups of optical remote sensing images. Compared with the existing automatic evaluation methods, the new method perform better both in accuracy and consistency. Thus, the new method is an effective clarity evaluation method for optical remote sensing images.

26 CFR 1.412(c)(1)-2 - Shortfall method.

Code of Federal Regulations, 2013 CFR

2013-04-01

... 26 Internal Revenue 5 2013-04-01 2013-04-01 false Shortfall method. 1.412(c)(1)-2 Section 1.412(c... Shortfall method. (a) In general—(1) Shortfall method. The shortfall method is a funding method that adapts a plan's underlying funding method for purposes of section 412. As such, the use of the shortfall...

26 CFR 1.412(c)(1)-2 - Shortfall method.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 26 Internal Revenue 5 2012-04-01 2011-04-01 true Shortfall method. 1.412(c)(1)-2 Section 1.412(c... Shortfall method. (a) In general—(1) Shortfall method. The shortfall method is a funding method that adapts a plan's underlying funding method for purposes of section 412. As such, the use of the shortfall...

26 CFR 1.412(c)(1)-2 - Shortfall method.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 26 Internal Revenue 5 2014-04-01 2014-04-01 false Shortfall method. 1.412(c)(1)-2 Section 1.412(c... Shortfall method. (a) In general—(1) Shortfall method. The shortfall method is a funding method that adapts a plan's underlying funding method for purposes of section 412. As such, the use of the shortfall...

26 CFR 1.412(c)(1)-2 - Shortfall method.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 26 Internal Revenue 5 2011-04-01 2011-04-01 false Shortfall method. 1.412(c)(1)-2 Section 1.412(c... Shortfall method. (a) In general—(1) Shortfall method. The shortfall method is a funding method that adapts a plan's underlying funding method for purposes of section 412. As such, the use of the shortfall...

40 CFR 60.547 - Test methods and procedures.

Code of Federal Regulations, 2013 CFR

2013-07-01

... materials. In the event of dispute, Method 24 shall be the reference method. For Method 24, the cement or... sample will be representative of the material as applied in the affected facility. (2) Method 25 as the... by the Administrator. (3) Method 2, 2A, 2C, or 2D, as appropriate, as the reference method for...

40 CFR 60.547 - Test methods and procedures.

Code of Federal Regulations, 2012 CFR

2012-07-01

... materials. In the event of dispute, Method 24 shall be the reference method. For Method 24, the cement or... sample will be representative of the material as applied in the affected facility. (2) Method 25 as the... by the Administrator. (3) Method 2, 2A, 2C, or 2D, as appropriate, as the reference method for...

40 CFR 60.547 - Test methods and procedures.

Code of Federal Regulations, 2014 CFR

2014-07-01

... materials. In the event of dispute, Method 24 shall be the reference method. For Method 24, the cement or... sample will be representative of the material as applied in the affected facility. (2) Method 25 as the... by the Administrator. (3) Method 2, 2A, 2C, or 2D, as appropriate, as the reference method for...

The Dramatic Methods of Hans van Dam.

ERIC Educational Resources Information Center

van de Water, Manon

1994-01-01

Interprets for the American reader the untranslated dramatic methods of Hans van Dam, a leading drama theorist in the Netherlands. Discusses the functions of drama as a method, closed dramatic methods, open dramatic methods, and applying van Dam's methods. (SR)

Methods for environmental change; an exploratory study

PubMed Central

2012-01-01

Background While the interest of health promotion researchers in change methods directed at the target population has a long tradition, interest in change methods directed at the environment is still developing. In this survey, the focus is on methods for environmental change; especially about how these are composed of methods for individual change (‘Bundling’) and how within one environmental level, organizations, methods differ when directed at the management (‘At’) or applied by the management (‘From’). Methods The first part of this online survey dealt with examining the ‘bundling’ of individual level methods to methods at the environmental level. The question asked was to what extent the use of an environmental level method would involve the use of certain individual level methods. In the second part of the survey the question was whether there are differences between applying methods directed ‘at’ an organization (for instance, by a health promoter) versus ‘from’ within an organization itself. All of the 20 respondents are experts in the field of health promotion. Results Methods at the individual level are frequently bundled together as part of a method at a higher ecological level. A number of individual level methods are popular as part of most of the environmental level methods, while others are not chosen very often. Interventions directed at environmental agents often have a strong focus on the motivational part of behavior change. There are different approaches targeting a level or being targeted from a level. The health promoter will use combinations of motivation and facilitation. The manager will use individual level change methods focusing on self-efficacy and skills. Respondents think that any method may be used under the right circumstances, although few endorsed coercive methods. Conclusions Taxonomies of theoretical change methods for environmental change should include combinations of individual level methods that may be bundled and separate suggestions for methods targeting a level or being targeted from a level. Future research needs to cover more methods to rate and to be rated. Qualitative data may explain some of the surprising outcomes, such as the lack of large differences and the avoidance of coercion. Taxonomies should include the theoretical parameters that limit the effectiveness of the method. PMID:23190712

Implementation of an improved adaptive-implicit method in a thermal compositional simulator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tan, T.B.

1988-11-01

A multicomponent thermal simulator with an adaptive-implicit-method (AIM) formulation/inexact-adaptive-Newton (IAN) method is presented. The final coefficient matrix retains the original banded structure so that conventional iterative methods can be used. Various methods for selection of the eliminated unknowns are tested. AIM/IAN method has a lower work count per Newtonian iteration than fully implicit methods, but a wrong choice of unknowns will result in excessive Newtonian iterations. For the problems tested, the residual-error method described in the paper for selecting implicit unknowns, together with the IAN method, had an improvement of up to 28% of the CPU time over the fullymore » implicit method.« less

Approaches to Mixed Methods Dissemination and Implementation Research: Methods, Strengths, Caveats, and Opportunities.

PubMed

Green, Carla A; Duan, Naihua; Gibbons, Robert D; Hoagwood, Kimberly E; Palinkas, Lawrence A; Wisdom, Jennifer P

2015-09-01

Limited translation of research into practice has prompted study of diffusion and implementation, and development of effective methods of encouraging adoption, dissemination and implementation. Mixed methods techniques offer approaches for assessing and addressing processes affecting implementation of evidence-based interventions. We describe common mixed methods approaches used in dissemination and implementation research, discuss strengths and limitations of mixed methods approaches to data collection, and suggest promising methods not yet widely used in implementation research. We review qualitative, quantitative, and hybrid approaches to mixed methods dissemination and implementation studies, and describe methods for integrating multiple methods to increase depth of understanding while improving reliability and validity of findings.

Approaches to Mixed Methods Dissemination and Implementation Research: Methods, Strengths, Caveats, and Opportunities

PubMed Central

Green, Carla A.; Duan, Naihua; Gibbons, Robert D.; Hoagwood, Kimberly E.; Palinkas, Lawrence A.; Wisdom, Jennifer P.

2015-01-01

Limited translation of research into practice has prompted study of diffusion and implementation, and development of effective methods of encouraging adoption, dissemination and implementation. Mixed methods techniques offer approaches for assessing and addressing processes affecting implementation of evidence-based interventions. We describe common mixed methods approaches used in dissemination and implementation research, discuss strengths and limitations of mixed methods approaches to data collection, and suggest promising methods not yet widely used in implementation research. We review qualitative, quantitative, and hybrid approaches to mixed methods dissemination and implementation studies, and describe methods for integrating multiple methods to increase depth of understanding while improving reliability and validity of findings. PMID:24722814

Bond additivity corrections for quantum chemistry methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

C. F. Melius; M. D. Allendorf

1999-04-01

In the 1980's, the authors developed a bond-additivity correction procedure for quantum chemical calculations called BAC-MP4, which has proven reliable in calculating the thermochemical properties of molecular species, including radicals as well as stable closed-shell species. New Bond Additivity Correction (BAC) methods have been developed for the G2 method, BAC-G2, as well as for a hybrid DFT/MP2 method, BAC-Hybrid. These BAC methods use a new form of BAC corrections, involving atomic, molecular, and bond-wise additive terms. These terms enable one to treat positive and negative ions as well as neutrals. The BAC-G2 method reduces errors in the G2 method duemore » to nearest-neighbor bonds. The parameters within the BAC-G2 method only depend on atom types. Thus the BAC-G2 method can be used to determine the parameters needed by BAC methods involving lower levels of theory, such as BAC-Hybrid and BAC-MP4. The BAC-Hybrid method should scale well for large molecules. The BAC-Hybrid method uses the differences between the DFT and MP2 as an indicator of the method's accuracy, while the BAC-G2 method uses its internal methods (G1 and G2MP2) to provide an indicator of its accuracy. Indications of the average error as well as worst cases are provided for each of the BAC methods.« less

Comparison of different methods to quantify fat classes in bakery products.

PubMed

Shin, Jae-Min; Hwang, Young-Ok; Tu, Ock-Ju; Jo, Han-Bin; Kim, Jung-Hun; Chae, Young-Zoo; Rhu, Kyung-Hun; Park, Seung-Kook

2013-01-15

The definition of fat differs in different countries; thus whether fat is listed on food labels depends on the country. Some countries list crude fat content in the 'Fat' section on the food label, whereas other countries list total fat. In this study, three methods were used for determining fat classes and content in bakery products: the Folch method, the automated Soxhlet method, and the AOAC 996.06 method. The results using these methods were compared. Fat (crude) extracted by the Folch and Soxhlet methods was gravimetrically determined and assessed by fat class using capillary gas chromatography (GC). In most samples, fat (total) content determined by the AOAC 996.06 method was lower than the fat (crude) content determined by the Folch or automated Soxhlet methods. Furthermore, monounsaturated fat or saturated fat content determined by the AOAC 996.06 method was lowest. Almost no difference was observed between fat (crude) content determined by the Folch method and that determined by the automated Soxhlet method for nearly all samples. In three samples (wheat biscuits, butter cookies-1, and chocolate chip cookies), monounsaturated fat, saturated fat, and trans fat content obtained by the automated Soxhlet method was higher than that obtained by the Folch method. The polyunsaturated fat content obtained by the automated Soxhlet method was not higher than that obtained by the Folch method in any sample. Copyright © 2012 Elsevier Ltd. All rights reserved.

A CLASS OF RECONSTRUCTED DISCONTINUOUS GALERKIN METHODS IN COMPUTATIONAL FLUID DYNAMICS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hong Luo; Yidong Xia; Robert Nourgaliev

2011-05-01

A class of reconstructed discontinuous Galerkin (DG) methods is presented to solve compressible flow problems on arbitrary grids. The idea is to combine the efficiency of the reconstruction methods in finite volume methods and the accuracy of the DG methods to obtain a better numerical algorithm in computational fluid dynamics. The beauty of the resulting reconstructed discontinuous Galerkin (RDG) methods is that they provide a unified formulation for both finite volume and DG methods, and contain both classical finite volume and standard DG methods as two special cases of the RDG methods, and thus allow for a direct efficiency comparison.more » Both Green-Gauss and least-squares reconstruction methods and a least-squares recovery method are presented to obtain a quadratic polynomial representation of the underlying linear discontinuous Galerkin solution on each cell via a so-called in-cell reconstruction process. The devised in-cell reconstruction is aimed to augment the accuracy of the discontinuous Galerkin method by increasing the order of the underlying polynomial solution. These three reconstructed discontinuous Galerkin methods are used to compute a variety of compressible flow problems on arbitrary meshes to assess their accuracy. The numerical experiments demonstrate that all three reconstructed discontinuous Galerkin methods can significantly improve the accuracy of the underlying second-order DG method, although the least-squares reconstructed DG method provides the best performance in terms of both accuracy, efficiency, and robustness.« less

Optimal back-extrapolation method for estimating plasma volume in humans using the indocyanine green dilution method

PubMed Central

2014-01-01

Background The indocyanine green dilution method is one of the methods available to estimate plasma volume, although some researchers have questioned the accuracy of this method. Methods We developed a new, physiologically based mathematical model of indocyanine green kinetics that more accurately represents indocyanine green kinetics during the first few minutes postinjection than what is assumed when using the traditional mono-exponential back-extrapolation method. The mathematical model is used to develop an optimal back-extrapolation method for estimating plasma volume based on simulated indocyanine green kinetics obtained from the physiological model. Results Results from a clinical study using the indocyanine green dilution method in 36 subjects with type 2 diabetes indicate that the estimated plasma volumes are considerably lower when using the traditional back-extrapolation method than when using the proposed back-extrapolation method (mean (standard deviation) plasma volume = 26.8 (5.4) mL/kg for the traditional method vs 35.1 (7.0) mL/kg for the proposed method). The results obtained using the proposed method are more consistent with previously reported plasma volume values. Conclusions Based on the more physiological representation of indocyanine green kinetics and greater consistency with previously reported plasma volume values, the new back-extrapolation method is proposed for use when estimating plasma volume using the indocyanine green dilution method. PMID:25052018

Integral methods of solving boundary-value problems of nonstationary heat conduction and their comparative analysis

NASA Astrophysics Data System (ADS)

Kot, V. A.

2017-11-01

The modern state of approximate integral methods used in applications, where the processes of heat conduction and heat and mass transfer are of first importance, is considered. Integral methods have found a wide utility in different fields of knowledge: problems of heat conduction with different heat-exchange conditions, simulation of thermal protection, Stefantype problems, microwave heating of a substance, problems on a boundary layer, simulation of a fluid flow in a channel, thermal explosion, laser and plasma treatment of materials, simulation of the formation and melting of ice, inverse heat problems, temperature and thermal definition of nanoparticles and nanoliquids, and others. Moreover, polynomial solutions are of interest because the determination of a temperature (concentration) field is an intermediate stage in the mathematical description of any other process. The following main methods were investigated on the basis of the error norms: the Tsoi and Postol’nik methods, the method of integral relations, the Gudman integral method of heat balance, the improved Volkov integral method, the matched integral method, the modified Hristov method, the Mayer integral method, the Kudinov method of additional boundary conditions, the Fedorov boundary method, the method of weighted temperature function, the integral method of boundary characteristics. It was established that the two last-mentioned methods are characterized by high convergence and frequently give solutions whose accuracy is not worse that the accuracy of numerical solutions.

Method for producing smooth inner surfaces

DOEpatents

Cooper, Charles A.

2016-05-17

The invention provides a method for preparing superconducting cavities, the method comprising causing polishing media to tumble by centrifugal barrel polishing within the cavities for a time sufficient to attain a surface smoothness of less than 15 nm root mean square roughness over approximately a 1 mm.sup.2 scan area. The method also provides for a method for preparing superconducting cavities, the method comprising causing polishing media bound to a carrier to tumble within the cavities. The method also provides for a method for preparing superconducting cavities, the method comprising causing polishing media in a slurry to tumble within the cavities.

A Hybrid Method for Pancreas Extraction from CT Image Based on Level Set Methods

PubMed Central

Tan, Hanqing; Fujita, Hiroshi

2013-01-01

This paper proposes a novel semiautomatic method to extract the pancreas from abdominal CT images. Traditional level set and region growing methods that request locating initial contour near the final boundary of object have problem of leakage to nearby tissues of pancreas region. The proposed method consists of a customized fast-marching level set method which generates an optimal initial pancreas region to solve the problem that the level set method is sensitive to the initial contour location and a modified distance regularized level set method which extracts accurate pancreas. The novelty in our method is the proper selection and combination of level set methods, furthermore an energy-decrement algorithm and an energy-tune algorithm are proposed to reduce the negative impact of bonding force caused by connected tissue whose intensity is similar with pancreas. As a result, our method overcomes the shortages of oversegmentation at weak boundary and can accurately extract pancreas from CT images. The proposed method is compared to other five state-of-the-art medical image segmentation methods based on a CT image dataset which contains abdominal images from 10 patients. The evaluated results demonstrate that our method outperforms other methods by achieving higher accuracy and making less false segmentation in pancreas extraction. PMID:24066016

Optimal back-extrapolation method for estimating plasma volume in humans using the indocyanine green dilution method.

PubMed

Polidori, David; Rowley, Clarence

2014-07-22

The indocyanine green dilution method is one of the methods available to estimate plasma volume, although some researchers have questioned the accuracy of this method. We developed a new, physiologically based mathematical model of indocyanine green kinetics that more accurately represents indocyanine green kinetics during the first few minutes postinjection than what is assumed when using the traditional mono-exponential back-extrapolation method. The mathematical model is used to develop an optimal back-extrapolation method for estimating plasma volume based on simulated indocyanine green kinetics obtained from the physiological model. Results from a clinical study using the indocyanine green dilution method in 36 subjects with type 2 diabetes indicate that the estimated plasma volumes are considerably lower when using the traditional back-extrapolation method than when using the proposed back-extrapolation method (mean (standard deviation) plasma volume = 26.8 (5.4) mL/kg for the traditional method vs 35.1 (7.0) mL/kg for the proposed method). The results obtained using the proposed method are more consistent with previously reported plasma volume values. Based on the more physiological representation of indocyanine green kinetics and greater consistency with previously reported plasma volume values, the new back-extrapolation method is proposed for use when estimating plasma volume using the indocyanine green dilution method.

Trends in the Contraceptive Method Mix in Low- and Middle-Income Countries: Analysis Using a New “Average Deviation” Measure

PubMed Central

Ross, John; Keesbury, Jill; Hardee, Karen

2015-01-01

ABSTRACT The method mix of contraceptive use is severely unbalanced in many countries, with over half of all use provided by just 1 or 2 methods. That tends to limit the range of user options and constrains the total prevalence of use, leading to unplanned pregnancies and births or abortions. Previous analyses of method mix distortions focused on countries where a single method accounted for more than half of all use (the 50% rule). We introduce a new measure that uses the average deviation (AD) of method shares around their own mean and apply that to a secondary analysis of method mix data for 8 contraceptive methods from 666 national surveys in 123 countries. A high AD value indicates a skewed method mix while a low AD value indicates a more uniform pattern across methods; the values can range from 0 to 21.9. Most AD values ranged from 6 to 19, with an interquartile range of 8.6 to 12.2. Using the AD measure, we identified 15 countries where the method mix has evolved from a distorted one to a better balanced one, with AD values declining, on average, by 35% over time. Countries show disparate paths in method gains and losses toward a balanced mix, but 4 patterns are suggested: (1) rise of one method partially offset by changes in other methods, (2) replacement of traditional with modern methods, (3) continued but declining domination by a single method, and (4) declines in dominant methods with increases in other methods toward a balanced mix. Regions differ markedly in their method mix profiles and preferences, raising the question of whether programmatic resources are best devoted to better provision of the well-accepted methods or to deploying neglected or new ones, or to a combination of both approaches. PMID:25745119

A review and comparison of methods for recreating individual patient data from published Kaplan-Meier survival curves for economic evaluations: a simulation study.

PubMed

Wan, Xiaomin; Peng, Liubao; Li, Yuanjian

2015-01-01

In general, the individual patient-level data (IPD) collected in clinical trials are not available to independent researchers to conduct economic evaluations; researchers only have access to published survival curves and summary statistics. Thus, methods that use published survival curves and summary statistics to reproduce statistics for economic evaluations are essential. Four methods have been identified: two traditional methods 1) least squares method, 2) graphical method; and two recently proposed methods by 3) Hoyle and Henley, 4) Guyot et al. The four methods were first individually reviewed and subsequently assessed regarding their abilities to estimate mean survival through a simulation study. A number of different scenarios were developed that comprised combinations of various sample sizes, censoring rates and parametric survival distributions. One thousand simulated survival datasets were generated for each scenario, and all methods were applied to actual IPD. The uncertainty in the estimate of mean survival time was also captured. All methods provided accurate estimates of the mean survival time when the sample size was 500 and a Weibull distribution was used. When the sample size was 100 and the Weibull distribution was used, the Guyot et al. method was almost as accurate as the Hoyle and Henley method; however, more biases were identified in the traditional methods. When a lognormal distribution was used, the Guyot et al. method generated noticeably less bias and a more accurate uncertainty compared with the Hoyle and Henley method. The traditional methods should not be preferred because of their remarkable overestimation. When the Weibull distribution was used for a fitted model, the Guyot et al. method was almost as accurate as the Hoyle and Henley method. However, if the lognormal distribution was used, the Guyot et al. method was less biased compared with the Hoyle and Henley method.

Achieving cost-neutrality with long-acting reversible contraceptive methods.

PubMed

Trussell, James; Hassan, Fareen; Lowin, Julia; Law, Amy; Filonenko, Anna

2015-01-01

This analysis aimed to estimate the average annual cost of available reversible contraceptive methods in the United States. In line with literature suggesting long-acting reversible contraceptive (LARC) methods become increasingly cost-saving with extended duration of use, it aimed to also quantify minimum duration of use required for LARC methods to achieve cost-neutrality relative to other reversible contraceptive methods while taking into consideration discontinuation. A three-state economic model was developed to estimate relative costs of no method (chance), four short-acting reversible (SARC) methods (oral contraceptive, ring, patch and injection) and three LARC methods [implant, copper intrauterine device (IUD) and levonorgestrel intrauterine system (LNG-IUS) 20 mcg/24 h (total content 52 mg)]. The analysis was conducted over a 5-year time horizon in 1000 women aged 20-29 years. Method-specific failure and discontinuation rates were based on published literature. Costs associated with drug acquisition, administration and failure (defined as an unintended pregnancy) were considered. Key model outputs were annual average cost per method and minimum duration of LARC method usage to achieve cost-savings compared to SARC methods. The two least expensive methods were copper IUD ($304 per women, per year) and LNG-IUS 20 mcg/24 h ($308). Cost of SARC methods ranged between $432 (injection) and $730 (patch), per women, per year. A minimum of 2.1 years of LARC usage would result in cost-savings compared to SARC usage. This analysis finds that even if LARC methods are not used for their full durations of efficacy, they become cost-saving relative to SARC methods within 3 years of use. Previous economic arguments in support of using LARC methods have been criticized for not considering that LARC methods are not always used for their full duration of efficacy. This study calculated that cost-savings from LARC methods relative to SARC methods, with discontinuation rates considered, can be realized within 3 years. Copyright © 2014 Elsevier Inc. All rights reserved.

[Analyzing and modeling methods of near infrared spectroscopy for in-situ prediction of oil yield from oil shale].

PubMed

Liu, Jie; Zhang, Fu-Dong; Teng, Fei; Li, Jun; Wang, Zhi-Hong

2014-10-01

In order to in-situ detect the oil yield of oil shale, based on portable near infrared spectroscopy analytical technology, with 66 rock core samples from No. 2 well drilling of Fuyu oil shale base in Jilin, the modeling and analyzing methods for in-situ detection were researched. By the developed portable spectrometer, 3 data formats (reflectance, absorbance and K-M function) spectra were acquired. With 4 different modeling data optimization methods: principal component-mahalanobis distance (PCA-MD) for eliminating abnormal samples, uninformative variables elimination (UVE) for wavelength selection and their combina- tions: PCA-MD + UVE and UVE + PCA-MD, 2 modeling methods: partial least square (PLS) and back propagation artificial neural network (BPANN), and the same data pre-processing, the modeling and analyzing experiment were performed to determine the optimum analysis model and method. The results show that the data format, modeling data optimization method and modeling method all affect the analysis precision of model. Results show that whether or not using the optimization method, reflectance or K-M function is the proper spectrum format of the modeling database for two modeling methods. Using two different modeling methods and four different data optimization methods, the model precisions of the same modeling database are different. For PLS modeling method, the PCA-MD and UVE + PCA-MD data optimization methods can improve the modeling precision of database using K-M function spectrum data format. For BPANN modeling method, UVE, UVE + PCA-MD and PCA- MD + UVE data optimization methods can improve the modeling precision of database using any of the 3 spectrum data formats. In addition to using the reflectance spectra and PCA-MD data optimization method, modeling precision by BPANN method is better than that by PLS method. And modeling with reflectance spectra, UVE optimization method and BPANN modeling method, the model gets the highest analysis precision, its correlation coefficient (Rp) is 0.92, and its standard error of prediction (SEP) is 0.69%.

Relative effectiveness of the Bacteriological Analytical Manual method for the recovery of Salmonella from whole cantaloupes and cantaloupe rinses with selected preenrichment media and rapid methods.

PubMed

Hammack, Thomas S; Valentin-Bon, Iris E; Jacobson, Andrew P; Andrews, Wallace H

2004-05-01

Soak and rinse methods were compared for the recovery of Salmonella from whole cantaloupes. Cantaloupes were surface inoculated with Salmonella cell suspensions and stored for 4 days at 2 to 6 degrees C. Cantaloupes were placed in sterile plastic bags with a nonselective preenrichment broth at a 1:1.5 cantaloupe weight-to-broth volume ratio. The cantaloupe broths were shaken for 5 min at 100 rpm after which 25-ml aliquots (rinse) were removed from the bags. The 25-ml rinses were preenriched in 225-ml portions of the same uninoculated broth type at 35 degrees C for 24 h (rinse method). The remaining cantaloupe broths were incubated at 35 degrees C for 24 h (soak method). The preenrichment broths used were buffered peptone water (BPW), modified BPW, lactose (LAC) broth, and Universal Preenrichment (UP) broth. The Bacteriological Analytical Manual Salmonella culture method was compared with the following rapid methods: the TECRA Unique Salmonella method, the VIDAS ICS/SLM method, and the VIDAS SLM method. The soak method detected significantly more Salmonella-positive cantaloupes (P < 0.05) than did the rinse method: 367 Salmonella-positive cantaloupes of 540 test cantaloupes by the soak method and 24 Salmonella-positive cantaloupes of 540 test cantaloupes by the rinse method. Overall, BPW, LAC, and UP broths were equivalent for the recovery of Salmonella from cantaloupes. Both the VIDAS ICS/SLM and TECRA Unique Salmonella methods detected significantly fewer Salmonella-positive cantaloupes than did the culture method: the VIDAS ICS/SLM method detected 23 of 50 Salmonella-positive cantaloupes (60 tested) and the TECRA Unique Salmonella method detected 16 of 29 Salmonella-positive cantaloupes (60 tested). The VIDAS SLM and culture methods were equivalent: both methods detected 37 of 37 Salmonella-positive cantaloupes (60 tested).

Temperature Profiles of Different Cooling Methods in Porcine Pancreas Procurement

PubMed Central

Weegman, Brad P.; Suszynski, Thomas M.; Scott, William E.; Ferrer, Joana; Avgoustiniatos, Efstathios S.; Anazawa, Takayuki; O’Brien, Timothy D.; Rizzari, Michael D.; Karatzas, Theodore; Jie, Tun; Sutherland, David ER.; Hering, Bernhard J.; Papas, Klearchos K.

2014-01-01

Background Porcine islet xenotransplantation is a promising alternative to human islet allotransplantation. Porcine pancreas cooling needs to be optimized to reduce the warm ischemia time (WIT) following donation after cardiac death, which is associated with poorer islet isolation outcomes. Methods This study examines the effect of 4 different cooling Methods on core porcine pancreas temperature (n=24) and histopathology (n=16). All Methods involved surface cooling with crushed ice and chilled irrigation. Method A, which is the standard for porcine pancreas procurement, used only surface cooling. Method B involved an intravascular flush with cold solution through the pancreas arterial system. Method C involved an intraductal infusion with cold solution through the major pancreatic duct, and Method D combined all 3 cooling Methods. Results Surface cooling alone (Method A) gradually decreased core pancreas temperature to < 10 °C after 30 minutes. Using an intravascular flush (Method B) improved cooling during the entire duration of procurement, but incorporating an intraductal infusion (Method C) rapidly reduced core temperature 15–20 °C within the first 2 minutes of cooling. Combining all methods (Method D) was the most effective at rapidly reducing temperature and providing sustained cooling throughout the duration of procurement, although the recorded WIT was not different between Methods (p=0.36). Histological scores were different between the cooling Methods (p=0.02) and the worst with Method A. There were differences in histological scores between Methods A and C (p=0.02) and Methods A and D (p=0.02), but not between Methods C and D (p=0.95), which may highlight the importance of early cooling using an intraductal infusion. Conclusions In conclusion, surface cooling alone cannot rapidly cool large (porcine or human) pancreata. Additional cooling with an intravascular flush and intraductal infusion results in improved core porcine pancreas temperature profiles during procurement and histopathology scores. These data may also have implications on human pancreas procurement since use of an intraductal infusion is not common practice. PMID:25040217

A comparison of Ki-67 counting methods in luminal Breast Cancer: The Average Method vs. the Hot Spot Method

PubMed Central

Jang, Min Hye; Kim, Hyun Jung; Chung, Yul Ri; Lee, Yangkyu

2017-01-01

In spite of the usefulness of the Ki-67 labeling index (LI) as a prognostic and predictive marker in breast cancer, its clinical application remains limited due to variability in its measurement and the absence of a standard method of interpretation. This study was designed to compare the two methods of assessing Ki-67 LI: the average method vs. the hot spot method and thus to determine which method is more appropriate in predicting prognosis of luminal/HER2-negative breast cancers. Ki-67 LIs were calculated by direct counting of three representative areas of 493 luminal/HER2-negative breast cancers using the two methods. We calculated the differences in the Ki-67 LIs (ΔKi-67) between the two methods and the ratio of the Ki-67 LIs (H/A ratio) of the two methods. In addition, we compared the performance of the Ki-67 LIs obtained by the two methods as prognostic markers. ΔKi-67 ranged from 0.01% to 33.3% and the H/A ratio ranged from 1.0 to 2.6. Based on the receiver operating characteristic curve method, the predictive powers of the KI-67 LI measured by the two methods were similar (Area under curve: hot spot method, 0.711; average method, 0.700). In multivariate analysis, high Ki-67 LI based on either method was an independent poor prognostic factor, along with high T stage and node metastasis. However, in repeated counts, the hot spot method did not consistently classify tumors into high vs. low Ki-67 LI groups. In conclusion, both the average and hot spot method of evaluating Ki-67 LI have good predictive performances for tumor recurrence in luminal/HER2-negative breast cancers. However, we recommend using the average method for the present because of its greater reproducibility. PMID:28187177

A comparison of Ki-67 counting methods in luminal Breast Cancer: The Average Method vs. the Hot Spot Method.

PubMed

Jang, Min Hye; Kim, Hyun Jung; Chung, Yul Ri; Lee, Yangkyu; Park, So Yeon

2017-01-01

In spite of the usefulness of the Ki-67 labeling index (LI) as a prognostic and predictive marker in breast cancer, its clinical application remains limited due to variability in its measurement and the absence of a standard method of interpretation. This study was designed to compare the two methods of assessing Ki-67 LI: the average method vs. the hot spot method and thus to determine which method is more appropriate in predicting prognosis of luminal/HER2-negative breast cancers. Ki-67 LIs were calculated by direct counting of three representative areas of 493 luminal/HER2-negative breast cancers using the two methods. We calculated the differences in the Ki-67 LIs (ΔKi-67) between the two methods and the ratio of the Ki-67 LIs (H/A ratio) of the two methods. In addition, we compared the performance of the Ki-67 LIs obtained by the two methods as prognostic markers. ΔKi-67 ranged from 0.01% to 33.3% and the H/A ratio ranged from 1.0 to 2.6. Based on the receiver operating characteristic curve method, the predictive powers of the KI-67 LI measured by the two methods were similar (Area under curve: hot spot method, 0.711; average method, 0.700). In multivariate analysis, high Ki-67 LI based on either method was an independent poor prognostic factor, along with high T stage and node metastasis. However, in repeated counts, the hot spot method did not consistently classify tumors into high vs. low Ki-67 LI groups. In conclusion, both the average and hot spot method of evaluating Ki-67 LI have good predictive performances for tumor recurrence in luminal/HER2-negative breast cancers. However, we recommend using the average method for the present because of its greater reproducibility.

Estimating Tree Height-Diameter Models with the Bayesian Method

PubMed Central

Duan, Aiguo; Zhang, Jianguo; Xiang, Congwei

2014-01-01

Six candidate height-diameter models were used to analyze the height-diameter relationships. The common methods for estimating the height-diameter models have taken the classical (frequentist) approach based on the frequency interpretation of probability, for example, the nonlinear least squares method (NLS) and the maximum likelihood method (ML). The Bayesian method has an exclusive advantage compared with classical method that the parameters to be estimated are regarded as random variables. In this study, the classical and Bayesian methods were used to estimate six height-diameter models, respectively. Both the classical method and Bayesian method showed that the Weibull model was the “best” model using data1. In addition, based on the Weibull model, data2 was used for comparing Bayesian method with informative priors with uninformative priors and classical method. The results showed that the improvement in prediction accuracy with Bayesian method led to narrower confidence bands of predicted value in comparison to that for the classical method, and the credible bands of parameters with informative priors were also narrower than uninformative priors and classical method. The estimated posterior distributions for parameters can be set as new priors in estimating the parameters using data2. PMID:24711733

Estimating tree height-diameter models with the Bayesian method.

PubMed

Zhang, Xiongqing; Duan, Aiguo; Zhang, Jianguo; Xiang, Congwei

2014-01-01

Six candidate height-diameter models were used to analyze the height-diameter relationships. The common methods for estimating the height-diameter models have taken the classical (frequentist) approach based on the frequency interpretation of probability, for example, the nonlinear least squares method (NLS) and the maximum likelihood method (ML). The Bayesian method has an exclusive advantage compared with classical method that the parameters to be estimated are regarded as random variables. In this study, the classical and Bayesian methods were used to estimate six height-diameter models, respectively. Both the classical method and Bayesian method showed that the Weibull model was the "best" model using data1. In addition, based on the Weibull model, data2 was used for comparing Bayesian method with informative priors with uninformative priors and classical method. The results showed that the improvement in prediction accuracy with Bayesian method led to narrower confidence bands of predicted value in comparison to that for the classical method, and the credible bands of parameters with informative priors were also narrower than uninformative priors and classical method. The estimated posterior distributions for parameters can be set as new priors in estimating the parameters using data2.

A comparison of treatment effectiveness between the CAD/CAM method and the manual method for managing adolescent idiopathic scoliosis.

PubMed

Wong, M S; Cheng, J C Y; Lo, K H

2005-04-01

The treatment effectiveness of the CAD/CAM method and the manual method in managing adolescent idiopathic scoliosis (AIS) was compared. Forty subjects were recruited with twenty subjects for each method. The clinical parameters namely Cobb's angle and apical vertebral rotation were evaluated at the pre-brace and the immediate in-brace visits. The results demonstrated that orthotic treatments rendered by the CAD/CAM method and the conventional manual method were effective in providing initial control of Cobb's angle. Significant decreases (p < 0.05) were found between the pre-brace and immediate in-brace visits for both methods. The mean reductions of Cobb's angle were 12.8 degrees (41.9%) for the CAD/CAM method and 9.8 degrees (32.1%) for the manual method. An initial control of the apical vertebral rotation was not shown in this study. In the comparison between the CAD/CAM method and the manual method, no significant difference was found in the control of Cobb's angle and apical vertebral rotation. The current study demonstrated that the CAD/CAM method can provide similar result in the initial stage of treatment as compared with the manual method.

A brief introduction to computer-intensive methods, with a view towards applications in spatial statistics and stereology.

PubMed

Mattfeldt, Torsten

2011-04-01

Computer-intensive methods may be defined as data analytical procedures involving a huge number of highly repetitive computations. We mention resampling methods with replacement (bootstrap methods), resampling methods without replacement (randomization tests) and simulation methods. The resampling methods are based on simple and robust principles and are largely free from distributional assumptions. Bootstrap methods may be used to compute confidence intervals for a scalar model parameter and for summary statistics from replicated planar point patterns, and for significance tests. For some simple models of planar point processes, point patterns can be simulated by elementary Monte Carlo methods. The simulation of models with more complex interaction properties usually requires more advanced computing methods. In this context, we mention simulation of Gibbs processes with Markov chain Monte Carlo methods using the Metropolis-Hastings algorithm. An alternative to simulations on the basis of a parametric model consists of stochastic reconstruction methods. The basic ideas behind the methods are briefly reviewed and illustrated by simple worked examples in order to encourage novices in the field to use computer-intensive methods. © 2010 The Authors Journal of Microscopy © 2010 Royal Microscopical Society.

Costs and Efficiency of Online and Offline Recruitment Methods: A Web-Based Cohort Study.

PubMed

Christensen, Tina; Riis, Anders H; Hatch, Elizabeth E; Wise, Lauren A; Nielsen, Marie G; Rothman, Kenneth J; Toft Sørensen, Henrik; Mikkelsen, Ellen M

2017-03-01

The Internet is widely used to conduct research studies on health issues. Many different methods are used to recruit participants for such studies, but little is known about how various recruitment methods compare in terms of efficiency and costs. The aim of our study was to compare online and offline recruitment methods for Internet-based studies in terms of efficiency (number of recruited participants) and costs per participant. We employed several online and offline recruitment methods to enroll 18- to 45-year-old women in an Internet-based Danish prospective cohort study on fertility. Offline methods included press releases, posters, and flyers. Online methods comprised advertisements placed on five different websites, including Facebook and Netdoktor.dk. We defined seven categories of mutually exclusive recruitment methods and used electronic tracking via unique Uniform Resource Locator (URL) and self-reported data to identify the recruitment method for each participant. For each method, we calculated the average cost per participant and efficiency, that is, the total number of recruited participants. We recruited 8252 study participants. Of these, 534 were excluded as they could not be assigned to a specific recruitment method. The final study population included 7724 participants, of whom 803 (10.4%) were recruited by offline methods, 3985 (51.6%) by online methods, 2382 (30.8%) by online methods not initiated by us, and 554 (7.2%) by other methods. Overall, the average cost per participant was €6.22 for online methods initiated by us versus €9.06 for offline methods. Costs per participant ranged from €2.74 to €105.53 for online methods and from €0 to €67.50 for offline methods. Lowest average costs per participant were for those recruited from Netdoktor.dk (€2.99) and from Facebook (€3.44). In our Internet-based cohort study, online recruitment methods were superior to offline methods in terms of efficiency (total number of participants enrolled). The average cost per recruited participant was also lower for online than for offline methods, although costs varied greatly among both online and offline recruitment methods. We observed a decrease in the efficiency of some online recruitment methods over time, suggesting that it may be optimal to adopt multiple online methods. ©Tina Christensen, Anders H Riis, Elizabeth E Hatch, Lauren A Wise, Marie G Nielsen, Kenneth J Rothman, Henrik Toft Sørensen, Ellen M Mikkelsen. Originally published in the Journal of Medical Internet Research (http://www.jmir.org), 01.03.2017.

A simple high performance liquid chromatography method for analyzing paraquat in soil solution samples.

PubMed

Ouyang, Ying; Mansell, Robert S; Nkedi-Kizza, Peter

2004-01-01

A high performance liquid chromatography (HPLC) method with UV detection was developed to analyze paraquat (1,1'-dimethyl-4,4'-dipyridinium dichloride) herbicide content in soil solution samples. The analytical method was compared with the liquid scintillation counting (LSC) method using 14C-paraquat. Agreement obtained between the two methods was reasonable. However, the detection limit for paraquat analysis was 0.5 mg L(-1) by the HPLC method and 0.05 mg L(-1) by the LSC method. The LSC method was, therefore, 10 times more precise than the HPLC method for solution concentrations less than 1 mg L(-1). In spite of the high detection limit, the UC (nonradioactive) HPLC method provides an inexpensive and environmentally safe means for determining paraquat concentration in soil solution compared with the 14C-LSC method.

Hybrid finite element and Brownian dynamics method for diffusion-controlled reactions.

PubMed

Bauler, Patricia; Huber, Gary A; McCammon, J Andrew

2012-04-28

Diffusion is often the rate determining step in many biological processes. Currently, the two main computational methods for studying diffusion are stochastic methods, such as Brownian dynamics, and continuum methods, such as the finite element method. This paper proposes a new hybrid diffusion method that couples the strengths of each of these two methods. The method is derived for a general multidimensional system, and is presented using a basic test case for 1D linear and radially symmetric diffusion systems.

Application of multiattribute decision-making methods for the determination of relative significance factor of impact categories.

PubMed

Noh, Jaesung; Lee, Kun Mo

2003-05-01

A relative significance factor (f(i)) of an impact category is the external weight of the impact category. The objective of this study is to propose a systematic and easy-to-use method for the determination of f(i). Multiattribute decision-making (MADM) methods including the analytical hierarchy process (AHP), the rank-order centroid method, and the fuzzy method were evaluated for this purpose. The results and practical aspects of using the three methods are compared. Each method shows the same trend, with minor differences in the value of f(i). Thus, all three methods can be applied to the determination of f(i). The rank order centroid method reduces the number of pairwise comparisons by placing the alternatives in order, although it has inherent weakness over the fuzzy method in expressing the degree of vagueness associated with assigning weights to criteria and alternatives. The rank order centroid method is considered a practical method for the determination of f(i) because it is easier and simpler to use compared to the AHP and the fuzzy method.

Utility of N-Bromosuccinimide for the Titrimetric and Spectrophotometric Determination of Famotidine in Pharmaceutical Formulations

PubMed Central

Zenita, O.; Basavaiah, K.

2011-01-01

Two titrimetric and two spectrophotometric methods are described for the assay of famotidine (FMT) in tablets using N-bromosuccinimide (NBS). The first titrimetric method is direct in which FMT is titrated directly with NBS in HCl medium using methyl orange as indicator (method A). The remaining three methods are indirect in which the unreacted NBS is determined after the complete reaction between FMT and NBS by iodometric back titration (method B) or by reacting with a fixed amount of either indigo carmine (method C) or neutral red (method D). The method A and method B are applicable over the range of 2–9 mg and 1–7 mg, respectively. In spectrophotometric methods, Beer's law is obeyed over the concentration ranges of 0.75–6.0 μg mL−1 (method C) and 0.3–3.0 μg mL−1 (method D). The applicability of the developed methods was demonstrated by the determination of FMT in pure drug as well as in tablets. PMID:21760785

Twostep-by-twostep PIRK-type PC methods with continuous output formulas

NASA Astrophysics Data System (ADS)

Cong, Nguyen Huu; Xuan, Le Ngoc

2008-11-01

This paper deals with parallel predictor-corrector (PC) iteration methods based on collocation Runge-Kutta (RK) corrector methods with continuous output formulas for solving nonstiff initial-value problems (IVPs) for systems of first-order differential equations. At nth step, the continuous output formulas are used not only for predicting the stage values in the PC iteration methods but also for calculating the step values at (n+2)th step. In this case, the integration processes can be proceeded twostep-by-twostep. The resulting twostep-by-twostep (TBT) parallel-iterated RK-type (PIRK-type) methods with continuous output formulas (twostep-by-twostep PIRKC methods or TBTPIRKC methods) give us a faster integration process. Fixed stepsize applications of these TBTPIRKC methods to a few widely-used test problems reveal that the new PC methods are much more efficient when compared with the well-known parallel-iterated RK methods (PIRK methods), parallel-iterated RK-type PC methods with continuous output formulas (PIRKC methods) and sequential explicit RK codes DOPRI5 and DOP853 available from the literature.

Which method should be the reference method to evaluate the severity of rheumatic mitral stenosis? Gorlin's method versus 3D-echo.

PubMed

Pérez de Isla, Leopoldo; Casanova, Carlos; Almería, Carlos; Rodrigo, José Luis; Cordeiro, Pedro; Mataix, Luis; Aubele, Ada Lia; Lang, Roberto; Zamorano, José Luis

2007-12-01

Several studies have shown a wide variability among different methods to determine the valve area in patients with rheumatic mitral stenosis. Our aim was to evaluate if 3D-echo planimetry is more accurate than the Gorlin method to measure the valve area. Twenty-six patients with mitral stenosis underwent 2D and 3D-echo echocardiographic examinations and catheterization. Valve area was estimated by different methods. A median value of the mitral valve area, obtained from the measurements of three classical non-invasive methods (2D planimetry, pressure half-time and PISA method), was used as the reference method and it was compared with 3D-echo planimetry and Gorlin's method. Our results showed that the accuracy of 3D-echo planimetry is superior to the accuracy of the Gorlin method for the assessment of mitral valve area. We should keep in mind the fact that 3D-echo planimetry may be a better reference method than the Gorlin method to assess the severity of rheumatic mitral stenosis.

Evaluation and comparison of Abbott Jaffe and enzymatic creatinine methods: Could the old method meet the new requirements?

PubMed

Küme, Tuncay; Sağlam, Barıs; Ergon, Cem; Sisman, Ali Rıza

2018-01-01

The aim of this study is to evaluate and compare the analytical performance characteristics of the two creatinine methods based on the Jaffe and enzymatic methods. Two original creatinine methods, Jaffe and enzymatic, were evaluated on Architect c16000 automated analyzer via limit of detection (LOD) and limit of quantitation (LOQ), linearity, intra-assay and inter-assay precision, and comparability in serum and urine samples. The method comparison and bias estimation using patient samples according to CLSI guideline were performed on 230 serum and 141 urine samples by analyzing on the same auto-analyzer. The LODs were determined as 0.1 mg/dL for both serum methods and as 0.25 and 0.07 mg/dL for the Jaffe and the enzymatic urine method respectively. The LOQs were similar with 0.05 mg/dL value for both serum methods, and enzymatic urine method had a lower LOQ than Jaffe urine method, values at 0.5 and 2 mg/dL respectively. Both methods were linear up to 65 mg/dL for serum and 260 mg/dL for urine. The intra-assay and inter-assay precision data were under desirable levels in both methods. The higher correlations were determined between two methods in serum and urine (r=.9994, r=.9998 respectively). On the other hand, Jaffe method gave the higher creatinine results than enzymatic method, especially at the low concentrations in both serum and urine. Both Jaffe and enzymatic methods were found to meet the analytical performance requirements in routine use. However, enzymatic method was found to have better performance in low creatinine levels. © 2017 Wiley Periodicals, Inc.

Comparison of the lysis centrifugation method with the conventional blood culture method in cases of sepsis in a tertiary care hospital.

PubMed

Parikh, Harshal R; De, Anuradha S; Baveja, Sujata M

2012-07-01

Physicians and microbiologists have long recognized that the presence of living microorganisms in the blood of a patient carries with it considerable morbidity and mortality. Hence, blood cultures have become critically important and frequently performed test in clinical microbiology laboratories for diagnosis of sepsis. To compare the conventional blood culture method with the lysis centrifugation method in cases of sepsis. Two hundred nonduplicate blood cultures from cases of sepsis were analyzed using two blood culture methods concurrently for recovery of bacteria from patients diagnosed clinically with sepsis - the conventional blood culture method using trypticase soy broth and the lysis centrifugation method using saponin by centrifuging at 3000 g for 30 minutes. Overall bacteria recovered from 200 blood cultures were 17.5%. The conventional blood culture method had a higher yield of organisms, especially Gram positive cocci. The lysis centrifugation method was comparable with the former method with respect to Gram negative bacilli. The sensitivity of lysis centrifugation method in comparison to conventional blood culture method was 49.75% in this study, specificity was 98.21% and diagnostic accuracy was 89.5%. In almost every instance, the time required for detection of the growth was earlier by lysis centrifugation method, which was statistically significant. Contamination by lysis centrifugation was minimal, while that by conventional method was high. Time to growth by the lysis centrifugation method was highly significant (P value 0.000) as compared to time to growth by the conventional blood culture method. For the diagnosis of sepsis, combination of the lysis centrifugation method and the conventional blood culture method with trypticase soy broth or biphasic media is advocable, in order to achieve faster recovery and a better yield of microorganisms.

Optimization and validation of spectrophotometric methods for determination of finasteride in dosage and biological forms

PubMed Central

Amin, Alaa S.; Kassem, Mohammed A.

2012-01-01

Aim and Background: Three simple, accurate and sensitive spectrophotometric methods for the determination of finasteride in pure, dosage and biological forms, and in the presence of its oxidative degradates were developed. Materials and Methods: These methods are indirect, involve the addition of excess oxidant potassium permanganate for method A; cerric sulfate [Ce(SO4)2] for methods B; and N-bromosuccinimide (NBS) for method C of known concentration in acid medium to finasteride, and the determination of the unreacted oxidant by measurement of the decrease in absorbance of methylene blue for method A, chromotrope 2R for method B, and amaranth for method C at a suitable maximum wavelength, λmax: 663, 528, and 520 nm, for the three methods, respectively. The reaction conditions for each method were optimized. Results: Regression analysis of the Beer plots showed good correlation in the concentration ranges of 0.12–3.84 μg mL–1 for method A, and 0.12–3.28 μg mL–1 for method B and 0.14 – 3.56 μg mL–1 for method C. The apparent molar absorptivity, Sandell sensitivity, detection and quantification limits were evaluated. The stoichiometric ratio between the finasteride and the oxidant was estimated. The validity of the proposed methods was tested by analyzing dosage forms and biological samples containing finasteride with relative standard deviation ≤ 0.95. Conclusion: The proposed methods could successfully determine the studied drug with varying excess of its oxidative degradation products, with recovery between 99.0 and 101.4, 99.2 and 101.6, and 99.6 and 101.0% for methods A, B, and C, respectively. PMID:23781478

John Butcher and hybrid methods

NASA Astrophysics Data System (ADS)

Mehdiyeva, Galina; Imanova, Mehriban; Ibrahimov, Vagif

2017-07-01

As is known there are the mainly two classes of the numerical methods for solving ODE, which is commonly called a one and multistep methods. Each of these methods has certain advantages and disadvantages. It is obvious that the method which has better properties of these methods should be constructed at the junction of them. In the middle of the XX century, Butcher and Gear has constructed at the junction of the methods of Runge-Kutta and Adams, which is called hybrid method. Here considers the construction of certain generalizations of hybrid methods, with the high order of accuracy and to explore their application to solving the Ordinary Differential, Volterra Integral and Integro-Differential equations. Also have constructed some specific hybrid methods with the degree p ≤ 10.

Critical study of higher order numerical methods for solving the boundary-layer equations

NASA Technical Reports Server (NTRS)

Wornom, S. F.

1978-01-01

A fourth order box method is presented for calculating numerical solutions to parabolic, partial differential equations in two variables or ordinary differential equations. The method, which is the natural extension of the second order box scheme to fourth order, was demonstrated with application to the incompressible, laminar and turbulent, boundary layer equations. The efficiency of the present method is compared with two point and three point higher order methods, namely, the Keller box scheme with Richardson extrapolation, the method of deferred corrections, a three point spline method, and a modified finite element method. For equivalent accuracy, numerical results show the present method to be more efficient than higher order methods for both laminar and turbulent flows.

A temperature match based optimization method for daily load prediction considering DLC effect

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu, Z.

This paper presents a unique optimization method for short term load forecasting. The new method is based on the optimal template temperature match between the future and past temperatures. The optimal error reduction technique is a new concept introduced in this paper. Two case studies show that for hourly load forecasting, this method can yield results as good as the rather complicated Box-Jenkins Transfer Function method, and better than the Box-Jenkins method; for peak load prediction, this method is comparable in accuracy to the neural network method with back propagation, and can produce more accurate results than the multi-linear regressionmore » method. The DLC effect on system load is also considered in this method.« less

[Isolation and identification methods of enterobacteria group and its technological advancement].

PubMed

Furuta, Itaru

2007-08-01

In the last half-century, isolation and identification methods of enterobacteria groups have markedly improved by technological advancement. Clinical microbiology tests have changed overtime from tube methods to commercial identification kits and automated identification. Tube methods are the original method for the identification of enterobacteria groups, that is, a basically essential method to recognize bacterial fermentation and biochemical principles. In this paper, traditional tube tests are discussed, such as the utilization of carbohydrates, indole, methyl red, and citrate and urease tests. Commercial identification kits and automated instruments by computer based analysis as current methods are also discussed, and those methods provide rapidity and accuracy. Nonculture techniques of nucleic acid typing methods using PCR analysis, and immunochemical methods using monoclonal antibodies can be further developed.

Comparison of three commercially available fit-test methods.

PubMed

Janssen, Larry L; Luinenburg, D Michael; Mullins, Haskell E; Nelson, Thomas J

2002-01-01

American National Standards Institute (ANSI) standard Z88.10, Respirator Fit Testing Methods, includes criteria to evaluate new fit-tests. The standard allows generated aerosol, particle counting, or controlled negative pressure quantitative fit-tests to be used as the reference method to determine acceptability of a new test. This study examined (1) comparability of three Occupational Safety and Health Administration-accepted fit-test methods, all of which were validated using generated aerosol as the reference method; and (2) the effect of the reference method on the apparent performance of a fit-test method under evaluation. Sequential fit-tests were performed using the controlled negative pressure and particle counting quantitative fit-tests and the bitter aerosol qualitative fit-test. Of 75 fit-tests conducted with each method, the controlled negative pressure method identified 24 failures; bitter aerosol identified 22 failures; and the particle counting method identified 15 failures. The sensitivity of each method, that is, agreement with the reference method in identifying unacceptable fits, was calculated using each of the other two methods as the reference. None of the test methods met the ANSI sensitivity criterion of 0.95 or greater when compared with either of the other two methods. These results demonstrate that (1) the apparent performance of any fit-test depends on the reference method used, and (2) the fit-tests evaluated use different criteria to identify inadequately fitting respirators. Although "acceptable fit" cannot be defined in absolute terms at this time, the ability of existing fit-test methods to reject poor fits can be inferred from workplace protection factor studies.

A Tale of Two Methods: Chart and Interview Methods for Identifying Delirium

PubMed Central

Saczynski, Jane S.; Kosar, Cyrus M.; Xu, Guoquan; Puelle, Margaret R.; Schmitt, Eva; Jones, Richard N.; Marcantonio, Edward R.; Wong, Bonnie; Isaza, Ilean; Inouye, Sharon K.

2014-01-01

Background Interview and chart-based methods for identifying delirium have been validated. However, relative strengths and limitations of each method have not been described, nor has a combined approach (using both interviews and chart), been systematically examined. Objectives To compare chart and interview-based methods for identification of delirium. Design, Setting and Participants Participants were 300 patients aged 70+ undergoing major elective surgery (majority were orthopedic surgery) interviewed daily during hospitalization for delirium using the Confusion Assessment Method (CAM; interview-based method) and whose medical charts were reviewed for delirium using a validated chart-review method (chart-based method). We examined rate of agreement on the two methods and patient characteristics of those identified using each approach. Predictive validity for clinical outcomes (length of stay, postoperative complications, discharge disposition) was compared. In the absence of a gold-standard, predictive value could not be calculated. Results The cumulative incidence of delirium was 23% (n= 68) by the interview-based method, 12% (n=35) by the chart-based method and 27% (n=82) by the combined approach. Overall agreement was 80%; kappa was 0.30. The methods differed in detection of psychomotor features and time of onset. The chart-based method missed delirium in CAM-identified patients laacking features of psychomotor agitation or inappropriate behavior. The CAM-based method missed chart-identified cases occurring during the night shift. The combined method had high predictive validity for all clinical outcomes. Conclusions Interview and chart-based methods have specific strengths for identification of delirium. A combined approach captures the largest number and the broadest range of delirium cases. PMID:24512042

Inventory Management for Irregular Shipment of Goods in Distribution Centre

NASA Astrophysics Data System (ADS)

Takeda, Hitoshi; Kitaoka, Masatoshi; Usuki, Jun

2016-01-01

The shipping amount of commodity goods (Foods, confectionery, dairy products, such as public cosmetic pharmaceutical products) changes irregularly at the distribution center dealing with the general consumer goods. Because the shipment time and the amount of the shipment are irregular, the demand forecast becomes very difficult. For this, the inventory control becomes difficult, too. It cannot be applied to the shipment of the commodity by the conventional inventory control methods. This paper proposes the method for inventory control by cumulative flow curve method. It proposed the method of deciding the order quantity of the inventory control by the cumulative flow curve. Here, it proposes three methods. 1) Power method,2) Polynomial method and 3)Revised Holt's linear method that forecasts data with trends that is a kind of exponential smoothing method. This paper compares the economics of the conventional method, which is managed by the experienced and three new proposed methods. And, the effectiveness of the proposal method is verified from the numerical calculations.

Computational Methods in Drug Discovery

PubMed Central

Sliwoski, Gregory; Kothiwale, Sandeepkumar; Meiler, Jens

2014-01-01

Computer-aided drug discovery/design methods have played a major role in the development of therapeutically important small molecules for over three decades. These methods are broadly classified as either structure-based or ligand-based methods. Structure-based methods are in principle analogous to high-throughput screening in that both target and ligand structure information is imperative. Structure-based approaches include ligand docking, pharmacophore, and ligand design methods. The article discusses theory behind the most important methods and recent successful applications. Ligand-based methods use only ligand information for predicting activity depending on its similarity/dissimilarity to previously known active ligands. We review widely used ligand-based methods such as ligand-based pharmacophores, molecular descriptors, and quantitative structure-activity relationships. In addition, important tools such as target/ligand data bases, homology modeling, ligand fingerprint methods, etc., necessary for successful implementation of various computer-aided drug discovery/design methods in a drug discovery campaign are discussed. Finally, computational methods for toxicity prediction and optimization for favorable physiologic properties are discussed with successful examples from literature. PMID:24381236

[Primary culture of human normal epithelial cells].

PubMed

Tang, Yu; Xu, Wenji; Guo, Wanbei; Xie, Ming; Fang, Huilong; Chen, Chen; Zhou, Jun

2017-11-28

The traditional primary culture methods of human normal epithelial cells have disadvantages of low activity of cultured cells, the low cultivated rate and complicated operation. To solve these problems, researchers made many studies on culture process of human normal primary epithelial cell. In this paper, we mainly introduce some methods used in separation and purification of human normal epithelial cells, such as tissue separation method, enzyme digestion separation method, mechanical brushing method, red blood cell lysis method, percoll layered medium density gradient separation method. We also review some methods used in the culture and subculture, including serum-free medium combined with low mass fraction serum culture method, mouse tail collagen coating method, and glass culture bottle combined with plastic culture dish culture method. The biological characteristics of human normal epithelial cells, the methods of immunocytochemical staining, trypan blue exclusion are described. Moreover, the factors affecting the aseptic operation, the conditions of the extracellular environment, the conditions of the extracellular environment during culture, the number of differential adhesion, and the selection and dosage of additives are summarized.

A Modified Magnetic Gradient Contraction Based Method for Ferromagnetic Target Localization

PubMed Central

Wang, Chen; Zhang, Xiaojuan; Qu, Xiaodong; Pan, Xiao; Fang, Guangyou; Chen, Luzhao

2016-01-01

The Scalar Triangulation and Ranging (STAR) method, which is based upon the unique properties of magnetic gradient contraction, is a high real-time ferromagnetic target localization method. Only one measurement point is required in the STAR method and it is not sensitive to changes in sensing platform orientation. However, the localization accuracy of the method is limited by the asphericity errors and the inaccurate value of position leads to larger errors in the estimation of magnetic moment. To improve the localization accuracy, a modified STAR method is proposed. In the proposed method, the asphericity errors of the traditional STAR method are compensated with an iterative algorithm. The proposed method has a fast convergence rate which meets the requirement of high real-time localization. Simulations and field experiments have been done to evaluate the performance of the proposed method. The results indicate that target parameters estimated by the modified STAR method are more accurate than the traditional STAR method. PMID:27999322

Comparison of three explicit multigrid methods for the Euler and Navier-Stokes equations

NASA Technical Reports Server (NTRS)

Chima, Rodrick V.; Turkel, Eli; Schaffer, Steve

1987-01-01

Three explicit multigrid methods, Ni's method, Jameson's finite-volume method, and a finite-difference method based on Brandt's work, are described and compared for two model problems. All three methods use an explicit multistage Runge-Kutta scheme on the fine grid, and this scheme is also described. Convergence histories for inviscid flow over a bump in a channel for the fine-grid scheme alone show that convergence rate is proportional to Courant number and that implicit residual smoothing can significantly accelerate the scheme. Ni's method was slightly slower than the implicitly-smoothed scheme alone. Brandt's and Jameson's methods are shown to be equivalent in form but differ in their node versus cell-centered implementations. They are about 8.5 times faster than Ni's method in terms of CPU time. Results for an oblique shock/boundary layer interaction problem verify the accuracy of the finite-difference code. All methods slowed considerably on the stretched viscous grid but Brandt's method was still 2.1 times faster than Ni's method.

Robust numerical solution of the reservoir routing equation

NASA Astrophysics Data System (ADS)

Fiorentini, Marcello; Orlandini, Stefano

2013-09-01

The robustness of numerical methods for the solution of the reservoir routing equation is evaluated. The methods considered in this study are: (1) the Laurenson-Pilgrim method, (2) the fourth-order Runge-Kutta method, and (3) the fixed order Cash-Karp method. Method (1) is unable to handle nonmonotonic outflow rating curves. Method (2) is found to fail under critical conditions occurring, especially at the end of inflow recession limbs, when large time steps (greater than 12 min in this application) are used. Method (3) is computationally intensive and it does not solve the limitations of method (2). The limitations of method (2) can be efficiently overcome by reducing the time step in the critical phases of the simulation so as to ensure that water level remains inside the domains of the storage function and the outflow rating curve. The incorporation of a simple backstepping procedure implementing this control into the method (2) yields a robust and accurate reservoir routing method that can be safely used in distributed time-continuous catchment models.

Impact of statistical learning methods on the predictive power of multivariate normal tissue complication probability models.

PubMed

Xu, Cheng-Jian; van der Schaaf, Arjen; Schilstra, Cornelis; Langendijk, Johannes A; van't Veld, Aart A

2012-03-15

To study the impact of different statistical learning methods on the prediction performance of multivariate normal tissue complication probability (NTCP) models. In this study, three learning methods, stepwise selection, least absolute shrinkage and selection operator (LASSO), and Bayesian model averaging (BMA), were used to build NTCP models of xerostomia following radiotherapy treatment for head and neck cancer. Performance of each learning method was evaluated by a repeated cross-validation scheme in order to obtain a fair comparison among methods. It was found that the LASSO and BMA methods produced models with significantly better predictive power than that of the stepwise selection method. Furthermore, the LASSO method yields an easily interpretable model as the stepwise method does, in contrast to the less intuitive BMA method. The commonly used stepwise selection method, which is simple to execute, may be insufficient for NTCP modeling. The LASSO method is recommended. Copyright © 2012 Elsevier Inc. All rights reserved.

Construction of exponentially fitted symplectic Runge-Kutta-Nyström methods from partitioned Runge-Kutta methods

NASA Astrophysics Data System (ADS)

Monovasilis, Theodore; Kalogiratou, Zacharoula; Simos, T. E.

2014-10-01

In this work we derive exponentially fitted symplectic Runge-Kutta-Nyström (RKN) methods from symplectic exponentially fitted partitioned Runge-Kutta (PRK) methods methods (for the approximate solution of general problems of this category see [18] - [40] and references therein). We construct RKN methods from PRK methods with up to five stages and fourth algebraic order.

Why, and how, mixed methods research is undertaken in health services research in England: a mixed methods study

PubMed Central

O'Cathain, Alicia; Murphy, Elizabeth; Nicholl, Jon

2007-01-01

Background Recently, there has been a surge of international interest in combining qualitative and quantitative methods in a single study – often called mixed methods research. It is timely to consider why and how mixed methods research is used in health services research (HSR). Methods Documentary analysis of proposals and reports of 75 mixed methods studies funded by a research commissioner of HSR in England between 1994 and 2004. Face-to-face semi-structured interviews with 20 researchers sampled from these studies. Results 18% (119/647) of HSR studies were classified as mixed methods research. In the documentation, comprehensiveness was the main driver for using mixed methods research, with researchers wanting to address a wider range of questions than quantitative methods alone would allow. Interviewees elaborated on this, identifying the need for qualitative research to engage with the complexity of health, health care interventions, and the environment in which studies took place. Motivations for adopting a mixed methods approach were not always based on the intrinsic value of mixed methods research for addressing the research question; they could be strategic, for example, to obtain funding. Mixed methods research was used in the context of evaluation, including randomised and non-randomised designs; survey and fieldwork exploratory studies; and instrument development. Studies drew on a limited number of methods – particularly surveys and individual interviews – but used methods in a wide range of roles. Conclusion Mixed methods research is common in HSR in the UK. Its use is driven by pragmatism rather than principle, motivated by the perceived deficit of quantitative methods alone to address the complexity of research in health care, as well as other more strategic gains. Methods are combined in a range of contexts, yet the emerging methodological contributions from HSR to the field of mixed methods research are currently limited to the single context of combining qualitative methods and randomised controlled trials. Health services researchers could further contribute to the development of mixed methods research in the contexts of instrument development, survey and fieldwork, and non-randomised evaluations. PMID:17570838

DOE Office of Scientific and Technical Information (OSTI.GOV)

Taylor-Pashow, K.; Fondeur, F.; White, T.

Savannah River National Laboratory (SRNL) was tasked with identifying and developing at least one, but preferably two methods for quantifying the suppressor in the Next Generation Solvent (NGS) system. The suppressor is a guanidine derivative, N,N',N"-tris(3,7-dimethyloctyl)guanidine (TiDG). A list of 10 possible methods was generated, and screening experiments were performed for 8 of the 10 methods. After completion of the screening experiments, the non-aqueous acid-base titration was determined to be the most promising, and was selected for further development as the primary method. {sup 1}H NMR also showed promising results from the screening experiments, and this method was selected formore » further development as the secondary method. Other methods, including {sup 36}Cl radiocounting and ion chromatography, also showed promise; however, due to the similarity to the primary method (titration) and the inability to differentiate between TiDG and TOA (tri-n-ocytlamine) in the blended solvent, {sup 1}H NMR was selected over these methods. Analysis of radioactive samples obtained from real waste ESS (extraction, scrub, strip) testing using the titration method showed good results. Based on these results, the titration method was selected as the method of choice for TiDG measurement. {sup 1}H NMR has been selected as the secondary (back-up) method, and additional work is planned to further develop this method and to verify the method using radioactive samples. Procedures for analyzing radioactive samples of both pure NGS and blended solvent were developed and issued for the both methods.« less

Novel atomic absorption spectrometric and rapid spectrophotometric methods for the quantitation of paracetamol in saliva: application to pharmacokinetic studies.

PubMed

Issa, M M; Nejem, R M; El-Abadla, N S; Al-Kholy, M; Saleh, Akila A

2008-01-01

A novel atomic absorption spectrometric method and two highly sensitive spectrophotometric methods were developed for the determination of paracetamol. These techniques based on the oxidation of paracetamol by iron (III) (method I); oxidation of p-aminophenol after the hydrolysis of paracetamol (method II). Iron (II) then reacts with potassium ferricyanide to form Prussian blue color with a maximum absorbance at 700 nm. The atomic absorption method was accomplished by extracting the excess iron (III) in method II and aspirates the aqueous layer into air-acetylene flame to measure the absorbance of iron (II) at 302.1 nm. The reactions have been spectrometrically evaluated to attain optimum experimental conditions. Linear responses were exhibited over the ranges 1.0-10, 0.2-2.0 and 0.1-1.0 mug/ml for method I, method II and atomic absorption spectrometric method, respectively. A high sensitivity is recorded for the proposed methods I and II and atomic absorption spectrometric method value indicate: 0.05, 0.022 and 0.012 mug/ml, respectively. The limit of quantitation of paracetamol by method II and atomic absorption spectrometric method were 0.20 and 0.10 mug/ml. Method II and the atomic absorption spectrometric method were applied to demonstrate a pharmacokinetic study by means of salivary samples in normal volunteers who received 1.0 g paracetamol. Intra and inter-day precision did not exceed 6.9%.

Novel Atomic Absorption Spectrometric and Rapid Spectrophotometric Methods for the Quantitation of Paracetamol in Saliva: Application to Pharmacokinetic Studies

PubMed Central

Issa, M. M.; Nejem, R. M.; El-Abadla, N. S.; Al-Kholy, M.; Saleh, Akila. A.

2008-01-01

A novel atomic absorption spectrometric method and two highly sensitive spectrophotometric methods were developed for the determination of paracetamol. These techniques based on the oxidation of paracetamol by iron (III) (method I); oxidation of p-aminophenol after the hydrolysis of paracetamol (method II). Iron (II) then reacts with potassium ferricyanide to form Prussian blue color with a maximum absorbance at 700 nm. The atomic absorption method was accomplished by extracting the excess iron (III) in method II and aspirates the aqueous layer into air-acetylene flame to measure the absorbance of iron (II) at 302.1 nm. The reactions have been spectrometrically evaluated to attain optimum experimental conditions. Linear responses were exhibited over the ranges 1.0-10, 0.2-2.0 and 0.1-1.0 μg/ml for method I, method II and atomic absorption spectrometric method, respectively. A high sensitivity is recorded for the proposed methods I and II and atomic absorption spectrometric method value indicate: 0.05, 0.022 and 0.012 μg/ml, respectively. The limit of quantitation of paracetamol by method II and atomic absorption spectrometric method were 0.20 and 0.10 μg/ml. Method II and the atomic absorption spectrometric method were applied to demonstrate a pharmacokinetic study by means of salivary samples in normal volunteers who received 1.0 g paracetamol. Intra and inter-day precision did not exceed 6.9%. PMID:20046743

An investigation of new methods for estimating parameter sensitivities

NASA Technical Reports Server (NTRS)

Beltracchi, Todd J.; Gabriele, Gary A.

1989-01-01

The method proposed for estimating sensitivity derivatives is based on the Recursive Quadratic Programming (RQP) method and in conjunction a differencing formula to produce estimates of the sensitivities. This method is compared to existing methods and is shown to be very competitive in terms of the number of function evaluations required. In terms of accuracy, the method is shown to be equivalent to a modified version of the Kuhn-Tucker method, where the Hessian of the Lagrangian is estimated using the BFS method employed by the RQP algorithm. Initial testing on a test set with known sensitivities demonstrates that the method can accurately calculate the parameter sensitivity.

X-ray imaging using amorphous selenium: a photoinduced discharge readout method for digital mammography.

PubMed

Rowlands, J A; Hunter, D M; Araj, N

1991-01-01

A new digital image readout method for electrostatic charge images on photoconductive plates is described. The method can be used to read out images on selenium plates similar to those used in xeromammography. The readout method, called the air-gap photoinduced discharge method (PID), discharges the latent image pixel by pixel and measures the charge. The PID readout method, like electrometer methods, is linear. However, the PID method permits much better resolution than scanning electrometers while maintaining quantum limited performance at high radiation exposure levels. Thus the air-gap PID method appears to be uniquely superior for high-resolution digital imaging tasks such as mammography.

Quantitative naturalistic methods for detecting change points in psychotherapy research: an illustration with alliance ruptures.

PubMed

Eubanks-Carter, Catherine; Gorman, Bernard S; Muran, J Christopher

2012-01-01

Analysis of change points in psychotherapy process could increase our understanding of mechanisms of change. In particular, naturalistic change point detection methods that identify turning points or breakpoints in time series data could enhance our ability to identify and study alliance ruptures and resolutions. This paper presents four categories of statistical methods for detecting change points in psychotherapy process: criterion-based methods, control chart methods, partitioning methods, and regression methods. Each method's utility for identifying shifts in the alliance is illustrated using a case example from the Beth Israel Psychotherapy Research program. Advantages and disadvantages of the various methods are discussed.

A comparative study of interface reconstruction methods for multi-material ALE simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kucharik, Milan; Garimalla, Rao; Schofield, Samuel

2009-01-01

In this paper we compare the performance of different methods for reconstructing interfaces in multi-material compressible flow simulations. The methods compared are a material-order-dependent Volume-of-Fluid (VOF) method, a material-order-independent VOF method based on power diagram partitioning of cells and the Moment-of-Fluid method (MOF). We demonstrate that the MOF method provides the most accurate tracking of interfaces, followed by the VOF method with the right material ordering. The material-order-independent VOF method performs some-what worse than the above two while the solutions with VOF using the wrong material order are considerably worse.

Digital photography and transparency-based methods for measuring wound surface area.

PubMed

Bhedi, Amul; Saxena, Atul K; Gadani, Ravi; Patel, Ritesh

2013-04-01

To compare and determine a credible method of measurement of wound surface area by linear, transparency, and photographic methods for monitoring progress of wound healing accurately and ascertaining whether these methods are significantly different. From April 2005 to December 2006, 40 patients (30 men, 5 women, 5 children) admitted to the surgical ward of Shree Sayaji General Hospital, Baroda, had clean as well as infected wound following trauma, debridement, pressure sore, venous ulcer, and incision and drainage. Wound surface areas were measured by these three methods (linear, transparency, and photographic methods) simultaneously on alternate days. The linear method is statistically and significantly different from transparency and photographic methods (P value <0.05), but there is no significant difference between transparency and photographic methods (P value >0.05). Photographic and transparency methods provided measurements of wound surface area with equivalent result and there was no statistically significant difference between these two methods.

Anatomically-Aided PET Reconstruction Using the Kernel Method

PubMed Central

Hutchcroft, Will; Wang, Guobao; Chen, Kevin T.; Catana, Ciprian; Qi, Jinyi

2016-01-01

This paper extends the kernel method that was proposed previously for dynamic PET reconstruction, to incorporate anatomical side information into the PET reconstruction model. In contrast to existing methods that incorporate anatomical information using a penalized likelihood framework, the proposed method incorporates this information in the simpler maximum likelihood (ML) formulation and is amenable to ordered subsets. The new method also does not require any segmentation of the anatomical image to obtain edge information. We compare the kernel method with the Bowsher method for anatomically-aided PET image reconstruction through a simulated data set. Computer simulations demonstrate that the kernel method offers advantages over the Bowsher method in region of interest (ROI) quantification. Additionally the kernel method is applied to a 3D patient data set. The kernel method results in reduced noise at a matched contrast level compared with the conventional ML expectation maximization (EM) algorithm. PMID:27541810

Anatomically-aided PET reconstruction using the kernel method.

PubMed

Hutchcroft, Will; Wang, Guobao; Chen, Kevin T; Catana, Ciprian; Qi, Jinyi

2016-09-21

This paper extends the kernel method that was proposed previously for dynamic PET reconstruction, to incorporate anatomical side information into the PET reconstruction model. In contrast to existing methods that incorporate anatomical information using a penalized likelihood framework, the proposed method incorporates this information in the simpler maximum likelihood (ML) formulation and is amenable to ordered subsets. The new method also does not require any segmentation of the anatomical image to obtain edge information. We compare the kernel method with the Bowsher method for anatomically-aided PET image reconstruction through a simulated data set. Computer simulations demonstrate that the kernel method offers advantages over the Bowsher method in region of interest quantification. Additionally the kernel method is applied to a 3D patient data set. The kernel method results in reduced noise at a matched contrast level compared with the conventional ML expectation maximization algorithm.

[An automatic peak detection method for LIBS spectrum based on continuous wavelet transform].

PubMed

Chen, Peng-Fei; Tian, Di; Qiao, Shu-Jun; Yang, Guang

2014-07-01

Spectrum peak detection in the laser-induced breakdown spectroscopy (LIBS) is an essential step, but the presence of background and noise seriously disturb the accuracy of peak position. The present paper proposed a method applied to automatic peak detection for LIBS spectrum in order to enhance the ability of overlapping peaks searching and adaptivity. We introduced the ridge peak detection method based on continuous wavelet transform to LIBS, and discussed the choice of the mother wavelet and optimized the scale factor and the shift factor. This method also improved the ridge peak detection method with a correcting ridge method. The experimental results show that compared with other peak detection methods (the direct comparison method, derivative method and ridge peak search method), our method had a significant advantage on the ability to distinguish overlapping peaks and the precision of peak detection, and could be be applied to data processing in LIBS.

A Method of DTM Construction Based on Quadrangular Irregular Networks and Related Error Analysis

PubMed Central

Kang, Mengjun

2015-01-01

A new method of DTM construction based on quadrangular irregular networks (QINs) that considers all the original data points and has a topological matrix is presented. A numerical test and a real-world example are used to comparatively analyse the accuracy of QINs against classical interpolation methods and other DTM representation methods, including SPLINE, KRIGING and triangulated irregular networks (TINs). The numerical test finds that the QIN method is the second-most accurate of the four methods. In the real-world example, DTMs are constructed using QINs and the three classical interpolation methods. The results indicate that the QIN method is the most accurate method tested. The difference in accuracy rank seems to be caused by the locations of the data points sampled. Although the QIN method has drawbacks, it is an alternative method for DTM construction. PMID:25996691

Anatomically-aided PET reconstruction using the kernel method

NASA Astrophysics Data System (ADS)

Hutchcroft, Will; Wang, Guobao; Chen, Kevin T.; Catana, Ciprian; Qi, Jinyi

2016-09-01

This paper extends the kernel method that was proposed previously for dynamic PET reconstruction, to incorporate anatomical side information into the PET reconstruction model. In contrast to existing methods that incorporate anatomical information using a penalized likelihood framework, the proposed method incorporates this information in the simpler maximum likelihood (ML) formulation and is amenable to ordered subsets. The new method also does not require any segmentation of the anatomical image to obtain edge information. We compare the kernel method with the Bowsher method for anatomically-aided PET image reconstruction through a simulated data set. Computer simulations demonstrate that the kernel method offers advantages over the Bowsher method in region of interest quantification. Additionally the kernel method is applied to a 3D patient data set. The kernel method results in reduced noise at a matched contrast level compared with the conventional ML expectation maximization algorithm.

[Theory, method and application of method R on estimation of (co)variance components].

PubMed

Liu, Wen-Zhong

2004-07-01

Theory, method and application of Method R on estimation of (co)variance components were reviewed in order to make the method be reasonably used. Estimation requires R values,which are regressions of predicted random effects that are calculated using complete dataset on predicted random effects that are calculated using random subsets of the same data. By using multivariate iteration algorithm based on a transformation matrix,and combining with the preconditioned conjugate gradient to solve the mixed model equations, the computation efficiency of Method R is much improved. Method R is computationally inexpensive,and the sampling errors and approximate credible intervals of estimates can be obtained. Disadvantages of Method R include a larger sampling variance than other methods for the same data,and biased estimates in small datasets. As an alternative method, Method R can be used in larger datasets. It is necessary to study its theoretical properties and broaden its application range further.

Multiple zeros of polynomials

NASA Technical Reports Server (NTRS)

Wood, C. A.

1974-01-01

For polynomials of higher degree, iterative numerical methods must be used. Four iterative methods are presented for approximating the zeros of a polynomial using a digital computer. Newton's method and Muller's method are two well known iterative methods which are presented. They extract the zeros of a polynomial by generating a sequence of approximations converging to each zero. However, both of these methods are very unstable when used on a polynomial which has multiple zeros. That is, either they fail to converge to some or all of the zeros, or they converge to very bad approximations of the polynomial's zeros. This material introduces two new methods, the greatest common divisor (G.C.D.) method and the repeated greatest common divisor (repeated G.C.D.) method, which are superior methods for numerically approximating the zeros of a polynomial having multiple zeros. These methods were programmed in FORTRAN 4 and comparisons in time and accuracy are given.

Evaluation of the methods for enumerating coliform bacteria from water samples using precise reference standards.

PubMed

Wohlsen, T; Bates, J; Vesey, G; Robinson, W A; Katouli, M

2006-04-01

To use BioBall cultures as a precise reference standard to evaluate methods for enumeration of Escherichia coli and other coliform bacteria in water samples. Eight methods were evaluated including membrane filtration, standard plate count (pour and spread plate methods), defined substrate technology methods (Colilert and Colisure), the most probable number method and the Petrifilm disposable plate method. Escherichia coli and Enterobacter aerogenes BioBall cultures containing 30 organisms each were used. All tests were performed using 10 replicates. The mean recovery of both bacteria varied with the different methods employed. The best and most consistent results were obtained with Petrifilm and the pour plate method. Other methods either yielded a low recovery or showed significantly high variability between replicates. The BioBall is a very suitable quality control tool for evaluating the efficiency of methods for bacterial enumeration in water samples.

Wilsonian methods of concept analysis: a critique.

PubMed

Hupcey, J E; Morse, J M; Lenz, E R; Tasón, M C

1996-01-01

Wilsonian methods of concept analysis--that is, the method proposed by Wilson and Wilson-derived methods in nursing (as described by Walker and Avant; Chinn and Kramer [Jacobs]; Schwartz-Barcott and Kim; and Rodgers)--are discussed and compared in this article. The evolution and modifications of Wilson's method in nursing are described and research that has used these methods, assessed. The transformation of Wilson's method is traced as each author has adopted his techniques and attempted to modify the method to correct for limitations. We suggest that these adaptations and modifications ultimately erode Wilson's method. Further, the Wilson-derived methods have been overly simplified and used by nurse researchers in a prescriptive manner, and the results often do not serve the purpose of expanding nursing knowledge. We conclude that, considering the significance of concept development for the nursing profession, the development of new methods and a means for evaluating conceptual inquiry must be given priority.

The Application of Continuous Wavelet Transform Based Foreground Subtraction Method in 21 cm Sky Surveys

NASA Astrophysics Data System (ADS)

Gu, Junhua; Xu, Haiguang; Wang, Jingying; An, Tao; Chen, Wen

2013-08-01

We propose a continuous wavelet transform based non-parametric foreground subtraction method for the detection of redshifted 21 cm signal from the epoch of reionization. This method works based on the assumption that the foreground spectra are smooth in frequency domain, while the 21 cm signal spectrum is full of saw-tooth-like structures, thus their characteristic scales are significantly different. We can distinguish them in the wavelet coefficient space easily and perform the foreground subtraction. Compared with the traditional spectral fitting based method, our method is more tolerant to complex foregrounds. Furthermore, we also find that when the instrument has uncorrected response error, our method can also work significantly better than the spectral fitting based method. Our method can obtain similar results with the Wp smoothing method, which is also a non-parametric method, but our method consumes much less computing time.

Study report on a double isotope method of calcium absorption

NASA Technical Reports Server (NTRS)

1978-01-01

Some of the pros and cons of three methods to study gastrointestinal calcium absorption are briefly discussed. The methods are: (1) a balance study; (2) a single isotope method; and (3) a double isotope method. A procedure for the double isotope method is also included.

Comparison on genomic predictions using three GBLUP methods and two single-step blending methods in the Nordic Holstein population

PubMed Central

2012-01-01

Background A single-step blending approach allows genomic prediction using information of genotyped and non-genotyped animals simultaneously. However, the combined relationship matrix in a single-step method may need to be adjusted because marker-based and pedigree-based relationship matrices may not be on the same scale. The same may apply when a GBLUP model includes both genomic breeding values and residual polygenic effects. The objective of this study was to compare single-step blending methods and GBLUP methods with and without adjustment of the genomic relationship matrix for genomic prediction of 16 traits in the Nordic Holstein population. Methods The data consisted of de-regressed proofs (DRP) for 5 214 genotyped and 9 374 non-genotyped bulls. The bulls were divided into a training and a validation population by birth date, October 1, 2001. Five approaches for genomic prediction were used: 1) a simple GBLUP method, 2) a GBLUP method with a polygenic effect, 3) an adjusted GBLUP method with a polygenic effect, 4) a single-step blending method, and 5) an adjusted single-step blending method. In the adjusted GBLUP and single-step methods, the genomic relationship matrix was adjusted for the difference of scale between the genomic and the pedigree relationship matrices. A set of weights on the pedigree relationship matrix (ranging from 0.05 to 0.40) was used to build the combined relationship matrix in the single-step blending method and the GBLUP method with a polygenetic effect. Results Averaged over the 16 traits, reliabilities of genomic breeding values predicted using the GBLUP method with a polygenic effect (relative weight of 0.20) were 0.3% higher than reliabilities from the simple GBLUP method (without a polygenic effect). The adjusted single-step blending and original single-step blending methods (relative weight of 0.20) had average reliabilities that were 2.1% and 1.8% higher than the simple GBLUP method, respectively. In addition, the GBLUP method with a polygenic effect led to less bias of genomic predictions than the simple GBLUP method, and both single-step blending methods yielded less bias of predictions than all GBLUP methods. Conclusions The single-step blending method is an appealing approach for practical genomic prediction in dairy cattle. Genomic prediction from the single-step blending method can be improved by adjusting the scale of the genomic relationship matrix. PMID:22455934

Roka Listeria detection method using transcription mediated amplification to detect Listeria species in select foods and surfaces. Performance Tested Method(SM) 011201.

PubMed

Hua, Yang; Kaplan, Shannon; Reshatoff, Michael; Hu, Ernie; Zukowski, Alexis; Schweis, Franz; Gin, Cristal; Maroni, Brett; Becker, Michael; Wisniewski, Michele

2012-01-01

The Roka Listeria Detection Assay was compared to the reference culture methods for nine select foods and three select surfaces. The Roka method used Half-Fraser Broth for enrichment at 35 +/- 2 degrees C for 24-28 h. Comparison of Roka's method to reference methods requires an unpaired approach. Each method had a total of 545 samples inoculated with a Listeria strain. Each food and surface was inoculated with a different strain of Listeria at two different levels per method. For the dairy products (Brie cheese, whole milk, and ice cream), our method was compared to AOAC Official Method(SM) 993.12. For the ready-to-eat meats (deli chicken, cured ham, chicken salad, and hot dogs) and environmental surfaces (sealed concrete, stainless steel, and plastic), these samples were compared to the U.S. Department of Agriculture/Food Safety and Inspection Service-Microbiology Laboratory Guidebook (USDA/FSIS-MLG) method MLG 8.07. Cold-smoked salmon and romaine lettuce were compared to the U.S. Food and Drug Administration/Bacteriological Analytical Manual, Chapter 10 (FDA/BAM) method. Roka's method had 358 positives out of 545 total inoculated samples compared to 332 positive for the reference methods. Overall the probability of detection analysis of the results showed better or equivalent performance compared to the reference methods.

A propagation method with adaptive mesh grid based on wave characteristics for wave optics simulation

NASA Astrophysics Data System (ADS)

Tang, Qiuyan; Wang, Jing; Lv, Pin; Sun, Quan

2015-10-01

Propagation simulation method and choosing mesh grid are both very important to get the correct propagation results in wave optics simulation. A new angular spectrum propagation method with alterable mesh grid based on the traditional angular spectrum method and the direct FFT method is introduced. With this method, the sampling space after propagation is not limited to propagation methods no more, but freely alterable. However, choosing mesh grid on target board influences the validity of simulation results directly. So an adaptive mesh choosing method based on wave characteristics is proposed with the introduced propagation method. We can calculate appropriate mesh grids on target board to get satisfying results. And for complex initial wave field or propagation through inhomogeneous media, we can also calculate and set the mesh grid rationally according to above method. Finally, though comparing with theoretical results, it's shown that the simulation result with the proposed method coinciding with theory. And by comparing with the traditional angular spectrum method and the direct FFT method, it's known that the proposed method is able to adapt to a wider range of Fresnel number conditions. That is to say, the method can simulate propagation results efficiently and correctly with propagation distance of almost zero to infinity. So it can provide better support for more wave propagation applications such as atmospheric optics, laser propagation and so on.

Reliability and accuracy of real-time visualization techniques for measuring school cafeteria tray waste: validating the quarter-waste method.

PubMed

Hanks, Andrew S; Wansink, Brian; Just, David R

2014-03-01

Measuring food waste is essential to determine the impact of school interventions on what children eat. There are multiple methods used for measuring food waste, yet it is unclear which method is most appropriate in large-scale interventions with restricted resources. This study examines which of three visual tray waste measurement methods is most reliable, accurate, and cost-effective compared with the gold standard of individually weighing leftovers. School cafeteria researchers used the following three visual methods to capture tray waste in addition to actual food waste weights for 197 lunch trays: the quarter-waste method, the half-waste method, and the photograph method. Inter-rater and inter-method reliability were highest for on-site visual methods (0.90 for the quarter-waste method and 0.83 for the half-waste method) and lowest for the photograph method (0.48). This low reliability is partially due to the inability of photographs to determine whether packaged items (such as milk or yogurt) are empty or full. In sum, the quarter-waste method was the most appropriate for calculating accurate amounts of tray waste, and the photograph method might be appropriate if researchers only wish to detect significant differences in waste or consumption of selected, unpackaged food. Copyright © 2014 Academy of Nutrition and Dietetics. Published by Elsevier Inc. All rights reserved.

Modified flotation method with the use of Percoll for the detection of Isospora suis oocysts in suckling piglet faeces.

PubMed

Karamon, Jacek; Ziomko, Irena; Cencek, Tomasz; Sroka, Jacek

2008-10-01

The modification of flotation method for the examination of diarrhoeic piglet faeces for the detection of Isospora suis oocysts was elaborated. The method was based on removing fractions of fat from the sample of faeces by centrifugation with a 25% Percoll solution. The investigations were carried out in comparison to the McMaster method. From five variants of the Percoll flotation method, the best results were obtained when 2ml of flotation liquid per 1g of faeces were used. The limit of detection in the Percoll flotation method was 160 oocysts per 1g, and was better than with the McMaster method. The efficacy of the modified method was confirmed by results obtained in the examination of the I. suis infected piglets. From all faecal samples, positive samples in the Percoll flotation method were double the results than that of the routine method. Oocysts were first detected by the Percoll flotation method on day 4 post-invasion, i.e. one-day earlier than with the McMaster method. During the experiment (except for 3 days), the extensity of I. suis invasion in the litter examined by the Percoll flotation method was higher than that with the McMaster method. The obtained results show that the modified flotation method with the use of Percoll could be applied in the diagnostics of suckling piglet isosporosis.

Comparison of concentration methods for rapid detection of hookworm ova in wastewater matrices using quantitative PCR.

PubMed

Gyawali, P; Ahmed, W; Jagals, P; Sidhu, J P S; Toze, S

2015-12-01

Hookworm infection contributes around 700 million infections worldwide especially in developing nations due to increased use of wastewater for crop production. The effective recovery of hookworm ova from wastewater matrices is difficult due to their low concentrations and heterogeneous distribution. In this study, we compared the recovery rates of (i) four rapid hookworm ova concentration methods from municipal wastewater, and (ii) two concentration methods from sludge samples. Ancylostoma caninum ova were used as surrogate for human hookworm (Ancylostoma duodenale and Necator americanus). Known concentration of A. caninum hookworm ova were seeded into wastewater (treated and raw) and sludge samples collected from two wastewater treatment plants (WWTPs) in Brisbane and Perth, Australia. The A. caninum ova were concentrated from treated and raw wastewater samples using centrifugation (Method A), hollow fiber ultrafiltration (HFUF) (Method B), filtration (Method C) and flotation (Method D) methods. For sludge samples, flotation (Method E) and direct DNA extraction (Method F) methods were used. Among the four methods tested, filtration (Method C) method was able to recover higher concentrations of A. caninum ova consistently from treated wastewater (39-50%) and raw wastewater (7.1-12%) samples collected from both WWTPs. The remaining methods (Methods A, B and D) yielded variable recovery rate ranging from 0.2 to 40% for treated and raw wastewater samples. The recovery rates for sludge samples were poor (0.02-4.7), although, Method F (direct DNA extraction) provided 1-2 orders of magnitude higher recovery rate than Method E (flotation). Based on our results it can be concluded that the recovery rates of hookworm ova from wastewater matrices, especially sludge samples, can be poor and highly variable. Therefore, choice of concentration method is vital for the sensitive detection of hookworm ova in wastewater matrices. Crown Copyright © 2015. Published by Elsevier Inc. All rights reserved.

Achieving cost-neutrality with long-acting reversible contraceptive methods⋆

PubMed Central

Trussell, James; Hassan, Fareen; Lowin, Julia; Law, Amy; Filonenko, Anna

2014-01-01

Objectives This analysis aimed to estimate the average annual cost of available reversible contraceptive methods in the United States. In line with literature suggesting long-acting reversible contraceptive (LARC) methods become increasingly cost-saving with extended duration of use, it aimed to also quantify minimum duration of use required for LARC methods to achieve cost-neutrality relative to other reversible contraceptive methods while taking into consideration discontinuation. Study design A three-state economic model was developed to estimate relative costs of no method (chance), four short-acting reversible (SARC) methods (oral contraceptive, ring, patch and injection) and three LARC methods [implant, copper intrauterine device (IUD) and levonorgestrel intrauterine system (LNG-IUS) 20 mcg/24 h (total content 52 mg)]. The analysis was conducted over a 5-year time horizon in 1000 women aged 20–29 years. Method-specific failure and discontinuation rates were based on published literature. Costs associated with drug acquisition, administration and failure (defined as an unintended pregnancy) were considered. Key model outputs were annual average cost per method and minimum duration of LARC method usage to achieve cost-savings compared to SARC methods. Results The two least expensive methods were copper IUD ($304 per women, per year) and LNG-IUS 20 mcg/24 h ($308). Cost of SARC methods ranged between $432 (injection) and $730 (patch), per women, per year. A minimum of 2.1 years of LARC usage would result in cost-savings compared to SARC usage. Conclusions This analysis finds that even if LARC methods are not used for their full durations of efficacy, they become cost-saving relative to SARC methods within 3 years of use. Implications Previous economic arguments in support of using LARC methods have been criticized for not considering that LARC methods are not always used for their full duration of efficacy. This study calculated that cost-savings from LARC methods relative to SARC methods, with discontinuation rates considered, can be realized within 3 years. PMID:25282161

A method for addressing differences in concentrations of fipronil and three degradates obtained by two different laboratory methods

USGS Publications Warehouse

Crawford, Charles G.; Martin, Jeffrey D.

2017-07-21

In October 2012, the U.S. Geological Survey (USGS) began measuring the concentration of the pesticide fipronil and three of its degradates (desulfinylfipronil, fipronil sulfide, and fipronil sulfone) by a new laboratory method using direct aqueous-injection liquid chromatography tandem mass spectrometry (DAI LC–MS/MS). This method replaced the previous method—in use since 2002—that used gas chromatography/mass spectrometry (GC/MS). The performance of the two methods is not comparable for fipronil and the three degradates. Concentrations of these four chemical compounds determined by the DAI LC–MS/MS method are substantially lower than the GC/MS method. A method was developed to correct for the difference in concentrations obtained by the two laboratory methods based on a methods comparison field study done in 2012. Environmental and field matrix spike samples to be analyzed by both methods from 48 stream sites from across the United States were sampled approximately three times each for this study. These data were used to develop a relation between the two laboratory methods for each compound using regression analysis. The relations were used to calibrate data obtained by the older method to the new method in order to remove any biases attributable to differences in the methods. The coefficients of the equations obtained from the regressions were used to calibrate over 16,600 observations of fipronil, as well as the three degradates determined by the GC/MS method retrieved from the USGS National Water Information System. The calibrated values were then compared to over 7,800 observations of fipronil and to the three degradates determined by the DAI LC–MS/MS method also retrieved from the National Water Information System. The original and calibrated values from the GC/MS method, along with measures of uncertainty in the calibrated values and the original values from the DAI LC–MS/MS method, are provided in an accompanying data release.

24 CFR 291.90 - Sales methods.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 24 Housing and Urban Development 2 2010-04-01 2010-04-01 false Sales methods. 291.90 Section 291....90 Sales methods. HUD will prescribe the terms and conditions for all methods of sale. HUD may, in... following methods of sale: (a) Future REO acquisition method. The Future Real Estate-Owned (REO) acquisition...

24 CFR 291.90 - Sales methods.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 24 Housing and Urban Development 2 2014-04-01 2014-04-01 false Sales methods. 291.90 Section 291....90 Sales methods. HUD will prescribe the terms and conditions for all methods of sale. HUD may, in... following methods of sale: (a) Future REO acquisition method. The Future Real Estate-Owned (REO) acquisition...

24 CFR 291.90 - Sales methods.

Code of Federal Regulations, 2013 CFR

2013-04-01

... 24 Housing and Urban Development 2 2013-04-01 2013-04-01 false Sales methods. 291.90 Section 291....90 Sales methods. HUD will prescribe the terms and conditions for all methods of sale. HUD may, in... following methods of sale: (a) Future REO acquisition method. The Future Real Estate-Owned (REO) acquisition...

24 CFR 291.90 - Sales methods.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 24 Housing and Urban Development 2 2012-04-01 2012-04-01 false Sales methods. 291.90 Section 291....90 Sales methods. HUD will prescribe the terms and conditions for all methods of sale. HUD may, in... following methods of sale: (a) Future REO acquisition method. The Future Real Estate-Owned (REO) acquisition...

77 FR 48733 - Transitional Program for Covered Business Method Patents-Definitions of Covered Business Method...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-14

... Office 37 CFR Part 42 Transitional Program for Covered Business Method Patents--Definitions of Covered Business Method Patent and Technological Invention; Final Rule #0;#0;Federal Register / Vol. 77 , No. 157... Business Method Patents-- Definitions of Covered Business Method Patent and Technological Invention AGENCY...

24 CFR 291.90 - Sales methods.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 24 Housing and Urban Development 2 2011-04-01 2011-04-01 false Sales methods. 291.90 Section 291....90 Sales methods. HUD will prescribe the terms and conditions for all methods of sale. HUD may, in... following methods of sale: (a) Future REO acquisition method. The Future Real Estate-Owned (REO) acquisition...

40 CFR 136.6 - Method modifications and analytical requirements.

Code of Federal Regulations, 2010 CFR

2010-07-01

... person or laboratory using a test procedure (analytical method) in this Part. (2) Chemistry of the method... (analytical method) provided that the chemistry of the method or the determinative technique is not changed... prevent efficient recovery of organic pollutants and prevent the method from meeting QC requirements, the...

A Review of Methods for Missing Data.

ERIC Educational Resources Information Center

Pigott, Therese D.

2001-01-01

Reviews methods for handling missing data in a research study. Model-based methods, such as maximum likelihood using the EM algorithm and multiple imputation, hold more promise than ad hoc methods. Although model-based methods require more specialized computer programs and assumptions about the nature of missing data, these methods are appropriate…

The Views of Turkish Pre-Service Teachers about Effectiveness of Cluster Method as a Teaching Writing Method

ERIC Educational Resources Information Center

Kitis, Emine; Türkel, Ali

2017-01-01

The aim of this study is to find out Turkish pre-service teachers' views on effectiveness of cluster method as a writing teaching method. The Cluster Method can be defined as a connotative creative writing method. The way the method works is that the person who brainstorms on connotations of a word or a concept in abscence of any kind of…

Assay of fluoxetine hydrochloride by titrimetric and HPLC methods.

PubMed

Bueno, F; Bergold, A M; Fröehlich, P E

2000-01-01

Two alternative methods were proposed to assay Fluoxetine Hydrochloride: a titrimetric method and another by HPLC using as mobile phase water pH 3.5: acetonitrile (65:35). These methods were applied to the determination of Fluoxetine as such or in formulations (capsules). The titrimetric method is an alternative for pharmacies and small industries. Both methods showed accuracy and precision and are an alternative to the official methods.

Thermophysical Properties of Matter - The TPRC Data Series. Volume 3. Thermal Conductivity - Nonmetallic Liquids and Gases

DTIC Science & Technology

1970-01-01

design and experimentation. I. The Shock- Tube Method Smiley [546] introduced the use of shock waves...one of the greatest disadvantages of this technique. Both the unique adaptability of the shock tube method for high -temperature measurement of...Line-Source Flow Method H. The Hot-Wire Thermal Diffusion Column Method I. The Shock- Tube Method J. The Arc Method K. The Ultrasonic Method .

New methods for the numerical integration of ordinary differential equations and their application to the equations of motion of spacecraft

NASA Technical Reports Server (NTRS)

Banyukevich, A.; Ziolkovski, K.

1975-01-01

A number of hybrid methods for solving Cauchy problems are described on the basis of an evaluation of advantages of single and multiple-point numerical integration methods. The selection criterion is the principle of minimizing computer time. The methods discussed include the Nordsieck method, the Bulirsch-Stoer extrapolation method, and the method of recursive Taylor-Steffensen power series.

Comparison of measurement methods for capacitive tactile sensors and their implementation

NASA Astrophysics Data System (ADS)

Tarapata, Grzegorz; Sienkiewicz, Rafał

2015-09-01

This paper presents a review of ideas and implementations of measurement methods utilized for capacity measurements in tactile sensors. The paper describes technical method, charge amplification method, generation and as well integration method. Three selected methods were implemented in dedicated measurement system and utilised for capacitance measurements of ourselves made tactile sensors. The tactile sensors tested in this work were fully fabricated with the inkjet printing technology. The tests result were presented and summarised. The charge amplification method (CDC) was selected as the best method for the measurement of the tactile sensors.

On time discretizations for spectral methods. [numerical integration of Fourier and Chebyshev methods for dynamic partial differential equations

NASA Technical Reports Server (NTRS)

Gottlieb, D.; Turkel, E.

1980-01-01

New methods are introduced for the time integration of the Fourier and Chebyshev methods of solution for dynamic differential equations. These methods are unconditionally stable, even though no matrix inversions are required. Time steps are chosen by accuracy requirements alone. For the Fourier method both leapfrog and Runge-Kutta methods are considered. For the Chebyshev method only Runge-Kutta schemes are tested. Numerical calculations are presented to verify the analytic results. Applications to the shallow water equations are presented.

Comparison of Response Surface Construction Methods for Derivative Estimation Using Moving Least Squares, Kriging and Radial Basis Functions

NASA Technical Reports Server (NTRS)

Krishnamurthy, Thiagarajan

2005-01-01

Response construction methods using Moving Least Squares (MLS), Kriging and Radial Basis Functions (RBF) are compared with the Global Least Squares (GLS) method in three numerical examples for derivative generation capability. Also, a new Interpolating Moving Least Squares (IMLS) method adopted from the meshless method is presented. It is found that the response surface construction methods using the Kriging and RBF interpolation yields more accurate results compared with MLS and GLS methods. Several computational aspects of the response surface construction methods also discussed.

Two smart spectrophotometric methods for the simultaneous estimation of Simvastatin and Ezetimibe in combined dosage form

NASA Astrophysics Data System (ADS)

Magdy, Nancy; Ayad, Miriam F.

2015-02-01

Two simple, accurate, precise, sensitive and economic spectrophotometric methods were developed for the simultaneous determination of Simvastatin and Ezetimibe in fixed dose combination products without prior separation. The first method depends on a new chemometrics-assisted ratio spectra derivative method using moving window polynomial least square fitting method (Savitzky-Golay filters). The second method is based on a simple modification for the ratio subtraction method. The suggested methods were validated according to USP guidelines and can be applied for routine quality control testing.

Application of LC/MS/MS Techniques to Development of US ...

EPA Pesticide Factsheets

This presentation will describe the U.S. EPA’s drinking water and ambient water method development program in relation to the process employed and the typical challenges encountered in developing standardized LC/MS/MS methods for chemicals of emerging concern. The EPA’s Drinking Water Contaminant Candidate List and Unregulated Contaminant Monitoring Regulations, which are the driving forces behind drinking water method development, will be introduced. Three drinking water LC/MS/MS methods (Methods 537, 544 and a new method for nonylphenol) and two ambient water LC/MS/MS methods for cyanotoxins will be described that highlight some of the challenges encountered during development of these methods. This presentation will provide the audience with basic understanding of EPA's drinking water method development program and an introduction to two new ambient water EPA methods.

The Roche Immunoturbidimetric Albumin Method on Cobas c 501 Gives Higher Values Than the Abbott and Roche BCP Methods When Analyzing Patient Plasma Samples.

PubMed

Helmersson-Karlqvist, Johanna; Flodin, Mats; Havelka, Aleksandra Mandic; Xu, Xiao Yan; Larsson, Anders

2016-09-01

Serum/plasma albumin is an important and widely used laboratory marker and it is important that we measure albumin correctly without bias. We had indications that the immunoturbidimetric method on Cobas c 501 and the bromocresol purple (BCP) method on Architect 16000 differed, so we decided to study these methods more closely. A total of 1,951 patient requests with albumin measured with both the Architect BCP and Cobas immunoturbidimetric methods were extracted from the laboratory system. A comparison with fresh plasma samples was also performed that included immunoturbidimetric and BCP methods on Cobas c 501 and analysis of the international protein calibrator ERM-DA470k/IFCC. The median difference between the Abbott BCP and Roche immunoturbidimetric methods was 3.3 g/l and the Roche method overestimated ERM-DA470k/IFCC by 2.2 g/l. The Roche immunoturbidimetric method gave higher values than the Roche BCP method: y = 1.111x - 0.739, R² = 0.971. The Roche immunoturbidimetric albumin method gives clearly higher values than the Abbott and Roche BCP methods when analyzing fresh patient samples. The differences between the two methods were similar at normal and low albumin levels. © 2016 Wiley Periodicals, Inc.

Manual tracing versus smartphone application (app) tracing: a comparative study.

PubMed

Sayar, Gülşilay; Kilinc, Delal Dara

2017-11-01

This study aimed to compare the results of conventional manual cephalometric tracing with those acquired with smartphone application cephalometric tracing. The cephalometric radiographs of 55 patients (25 females and 30 males) were traced via the manual and app methods and were subsequently examined with Steiner's analysis. Five skeletal measurements, five dental measurements and two soft tissue measurements were managed based on 21 landmarks. The durations of the performances of the two methods were also compared. SNA (Sella, Nasion, A point angle) and SNB (Sella, Nasion, B point angle) values for the manual method were statistically lower (p < .001) than those for the app method. The ANB value for the manual method was statistically lower than that of app method. L1-NB (°) and upper lip protrusion values for the manual method were statistically higher than those for the app method. Go-GN/SN, U1-NA (°) and U1-NA (mm) values for manual method were statistically lower than those for the app method. No differences between the two methods were found in the L1-NB (mm), occlusal plane to SN, interincisal angle or lower lip protrusion values. Although statistically significant differences were found between the two methods, the cephalometric tracing proceeded faster with the app method than with the manual method.

Contraceptive Method Choice Among Young Adults: Influence of Individual and Relationship Factors.

PubMed

Harvey, S Marie; Oakley, Lisa P; Washburn, Isaac; Agnew, Christopher R

2018-01-26

Because decisions related to contraceptive behavior are often made by young adults in the context of specific relationships, the relational context likely influences use of contraceptives. Data presented here are from in-person structured interviews with 536 Black, Hispanic, and White young adults from East Los Angeles, California. We collected partner-specific relational and contraceptive data on all sexual partnerships for each individual, on four occasions, over one year. Using three-level multinomial logistic regression models, we examined individual and relationship factors predictive of contraceptive use. Results indicated that both individual and relationship factors predicted contraceptive use, but factors varied by method. Participants reporting greater perceived partner exclusivity and relationship commitment were more likely to use hormonal/long-acting methods only or a less effective method/no method versus condoms only. Those with greater participation in sexual decision making were more likely to use any method over a less effective method/no method and were more likely to use condoms only or dual methods versus a hormonal/long-acting method only. In addition, for women only, those who reported greater relationship commitment were more likely to use hormonal/long-acting methods or a less effective method/no method versus a dual method. In summary, interactive relationship qualities and dynamics (commitment and sexual decision making) significantly predicted contraceptive use.

[A study for testing the antifungal susceptibility of yeast by the Japanese Society for Medical Mycology (JSMM) method. The proposal of the modified JSMM method 2009].

PubMed

Nishiyama, Yayoi; Abe, Michiko; Ikeda, Reiko; Uno, Jun; Oguri, Toyoko; Shibuya, Kazutoshi; Maesaki, Shigefumi; Mohri, Shinobu; Yamada, Tsuyoshi; Ishibashi, Hiroko; Hasumi, Yayoi; Abe, Shigeru

2010-01-01

The Japanese Society for Medical Mycology (JSMM) method used for testing the antifungal susceptibility of yeast, the MIC end point for azole antifungal agents, is currently set at IC(80). It was recently shown, however that there is an inconsistency in the MIC value between the JSMM method and the CLSI M27-A2 (CLSI) method, in which the end- point was to read as IC(50). To resolve this discrepancy and reassess the JSMM method, the MIC for three azoles, fluconazole, itraconazole and voriconazole were compared to 5 strains of each of the following Candida species: C. albicans, C. glabrata, C. tropicalis, C. parapsilosis and C. krusei, for a total of 25 comparisons, using the JSMM method, a modified JSMM method, and the CLSI method. The results showed that when the MIC end- point criterion of the JSMM method was changed from IC(80) to IC(50) (the modified JSMM method) , the MIC value was consistent and compatible with the CLSI method. Finally, it should be emphasized that the JSMM method, using a spectrophotometer for MIC measurement, was superior in both stability and reproducibility, as compared to the CLSI method in which growth was assessed by visual observation.

Modified Fully Utilized Design (MFUD) Method for Stress and Displacement Constraints

NASA Technical Reports Server (NTRS)

Patnaik, Surya; Gendy, Atef; Berke, Laszlo; Hopkins, Dale

1997-01-01

The traditional fully stressed method performs satisfactorily for stress-limited structural design. When this method is extended to include displacement limitations in addition to stress constraints, it is known as the fully utilized design (FUD). Typically, the FUD produces an overdesign, which is the primary limitation of this otherwise elegant method. We have modified FUD in an attempt to alleviate the limitation. This new method, called the modified fully utilized design (MFUD) method, has been tested successfully on a number of designs that were subjected to multiple loads and had both stress and displacement constraints. The solutions obtained with MFUD compare favorably with the optimum results that can be generated by using nonlinear mathematical programming techniques. The MFUD method appears to have alleviated the overdesign condition and offers the simplicity of a direct, fully stressed type of design method that is distinctly different from optimization and optimality criteria formulations. The MFUD method is being developed for practicing engineers who favor traditional design methods rather than methods based on advanced calculus and nonlinear mathematical programming techniques. The Integrated Force Method (IFM) was found to be the appropriate analysis tool in the development of the MFUD method. In this paper, the MFUD method and its optimality are presented along with a number of illustrative examples.

Accuracy of two geocoding methods for geographic information system-based exposure assessment in epidemiological studies.

PubMed

Faure, Elodie; Danjou, Aurélie M N; Clavel-Chapelon, Françoise; Boutron-Ruault, Marie-Christine; Dossus, Laure; Fervers, Béatrice

2017-02-24

Environmental exposure assessment based on Geographic Information Systems (GIS) and study participants' residential proximity to environmental exposure sources relies on the positional accuracy of subjects' residences to avoid misclassification bias. Our study compared the positional accuracy of two automatic geocoding methods to a manual reference method. We geocoded 4,247 address records representing the residential history (1990-2008) of 1,685 women from the French national E3N cohort living in the Rhône-Alpes region. We compared two automatic geocoding methods, a free-online geocoding service (method A) and an in-house geocoder (method B), to a reference layer created by manually relocating addresses from method A (method R). For each automatic geocoding method, positional accuracy levels were compared according to the urban/rural status of addresses and time-periods (1990-2000, 2001-2008), using Chi Square tests. Kappa statistics were performed to assess agreement of positional accuracy of both methods A and B with the reference method, overall, by time-periods and by urban/rural status of addresses. Respectively 81.4% and 84.4% of addresses were geocoded to the exact address (65.1% and 61.4%) or to the street segment (16.3% and 23.0%) with methods A and B. In the reference layer, geocoding accuracy was higher in urban areas compared to rural areas (74.4% vs. 10.5% addresses geocoded to the address or interpolated address level, p < 0.0001); no difference was observed according to the period of residence. Compared to the reference method, median positional errors were 0.0 m (IQR = 0.0-37.2 m) and 26.5 m (8.0-134.8 m), with positional errors <100 m for 82.5% and 71.3% of addresses, for method A and method B respectively. Positional agreement of method A and method B with method R was 'substantial' for both methods, with kappa coefficients of 0.60 and 0.61 for methods A and B, respectively. Our study demonstrates the feasibility of geocoding residential addresses in epidemiological studies not initially recorded for environmental exposure assessment, for both recent addresses and residence locations more than 20 years ago. Accuracy of the two automatic geocoding methods was comparable. The in-house method (B) allowed a better control of the geocoding process and was less time consuming.

Comparison of reproducibility of natural head position using two methods.

PubMed

Khan, Abdul Rahim; Rajesh, R N G; Dinesh, M R; Sanjay, N; Girish, K S; Venkataraghavan, Karthik

2012-01-01

Lateral cephalometric radiographs have become virtually indispensable to orthodontists in the treatment of patients. They are important in orthodontic growth analysis, diagnosis, treatment planning, monitoring of therapy and evaluation of final treatment outcome. The purpose of this study was to evaluate and compare the maximum reproducibility with minimum variation of natural head position using two methods, i.e. the mirror method and the fluid level device method. The study included two sets of 40 lateral cephalograms taken using two methods of obtaining natural head position: (1) The mirror method and (2) fluid level device method, with a time interval of 2 months. Inclusion criteria • Subjects were randomly selected aged between 18 to 26 years Exclusion criteria • History of orthodontic treatment • Any history of respiratory tract problem or chronic mouth breathing • Any congenital deformity • History of traumatically-induced deformity • History of myofacial pain syndrome • Any previous history of head and neck surgery. The result showed that both the methods for obtaining natural head position-the mirror method and fluid level device method were comparable, but maximum reproducibility was more with the fluid level device as shown by the Dahlberg's coefficient and Bland-Altman plot. The minimum variance was seen with the fluid level device method as shown by Precision and Pearson correlation. The mirror method and the fluid level device method used for obtaining natural head position were comparable without any significance, and the fluid level device method was more reproducible and showed less variance when compared to mirror method for obtaining natural head position. Fluid level device method was more reproducible and shows less variance when compared to mirror method for obtaining natural head position.

Comparing four non-invasive methods to determine the ventilatory anaerobic threshold during cardiopulmonary exercise testing in children with congenital heart or lung disease.

PubMed

Visschers, Naomi C A; Hulzebos, Erik H; van Brussel, Marco; Takken, Tim

2015-11-01

The ventilatory anaerobic threshold (VAT) is an important method to assess the aerobic fitness in patients with cardiopulmonary disease. Several methods exist to determine the VAT; however, there is no consensus which of these methods is the most accurate. To compare four different non-invasive methods for the determination of the VAT via respiratory gas exchange analysis during a cardiopulmonary exercise test (CPET). A secondary objective is to determine the interobserver reliability of the VAT. CPET data of 30 children diagnosed with either cystic fibrosis (CF; N = 15) or with a surgically corrected dextro-transposition of the great arteries (asoTGA; N = 15) were included. No significant differences were found between conditions or among testers. The RER = 1 method differed the most compared to the other methods, showing significant higher results in all six variables. The PET-O2 method differed significantly on five of six and four of six exercise variables with the V-slope method and the VentEq method, respectively. The V-slope and the VentEq method differed significantly on one of six exercise variables. Ten of thirteen ICCs that were >0.80 had a 95% CI > 0.70. The RER = 1 method and the V-slope method had the highest number of significant ICCs and 95% CIs. The V-slope method, the ventilatory equivalent method and the PET-O2 method are comparable and reliable methods to determine the VAT during CPET in children with CF or asoTGA. © 2014 Scandinavian Society of Clinical Physiology and Nuclear Medicine. Published by John Wiley & Sons Ltd.