Ab initio perspective on the Mollwo-Ivey relation for F centers in alkali halides

NASA Astrophysics Data System (ADS)

Tiwald, Paul; Karsai, Ferenc; Laskowski, Robert; Gräfe, Stefanie; Blaha, Peter; Burgdörfer, Joachim; Wirtz, Ludger

2015-10-01

We revisit the well-known Mollwo-Ivey relation that describes the "universal" dependence of the absorption energies of F-type color centers on the lattice constant a of alkali-halide crystals, Eabs∝a-n. We perform both state-of-the-art ab initio quantum chemistry and post-DFT calculations of F-center absorption spectra. By "tuning" independently the lattice constant and the atomic species we show that the scaling with the lattice constant alone (keeping the elements fixed) would yield n =2 in agreement with the "particle-in-the-box" model. Keeping the lattice constant fixed and changing the atomic species enables us to quantify the ion-size effects which are shown to be responsible for the exponent n ≈1.8 .

Stability of half-metallic behavior with lattice variation for Fe2MnZ (Z = Si, Ge, Sn) Heusler alloy

NASA Astrophysics Data System (ADS)

Jain, Vivek Kumar; Lakshmi, N.; Jain, Rakesh

2018-05-01

The electronic structure and magnetic properties with variation of lattice constant for Fe2MnZ (Z = Si, Ge, Sn) Heusler alloys have been studied. Optimized lattice constant are found to be 5.59, 5.69, 6.00 Å for Z= Si, Ge and Sn respectively. Total magnetic moments of the alloys are ˜3 µB as predicted by the Slater Pauling rule and is maintained over a wide range of lattice variation for all three alloys. Half metallic ferromagnetic nature with 100% spin polarization is observed for Fe2MnSi for a lattice range from 5.40-5.70 Å. Fe2MnGe and Fe2MnSn show ferromagnetic and metallic natures with more than 90% spin polarization over a wide range of lattice constant. Due to the stability of half metallic character of these alloys with respect to variation in the lattice parameters, they are promising robust materials suitable for spintronics device applications.

Comparison of Accuracy and Performance for Lattice Boltzmann and Finite Difference Simulations of Steady Viscous Flow

NASA Astrophysics Data System (ADS)

Noble, David R.; Georgiadis, John G.; Buckius, Richard O.

1996-07-01

The lattice Boltzmann method (LBM) is used to simulate flow in an infinite periodic array of octagonal cylinders. Results are compared with those obtained by a finite difference (FD) simulation solved in terms of streamfunction and vorticity using an alternating direction implicit scheme. Computed velocity profiles are compared along lines common to both the lattice Boltzmann and finite difference grids. Along all such slices, both streamwise and transverse velocity predictions agree to within 05% of the average streamwise velocity. The local shear on the surface of the cylinders also compares well, with the only deviations occurring in the vicinity of the corners of the cylinders, where the slope of the shear is discontinuous. When a constant dimensionless relaxation time is maintained, LBM exhibits the same convergence behaviour as the FD algorithm, with the time step increasing as the square of the grid size. By adjusting the relaxation time such that a constant Mach number is achieved, the time step of LBM varies linearly with the grid size. The efficiency of LBM on the CM-5 parallel computer at the National Center for Supercomputing Applications (NCSA) is evaluated by examining each part of the algorithm. Overall, a speed of 139 GFLOPS is obtained using 512 processors for a domain size of 2176×2176.

Lattice constants and expansivities of gas hydrates from 10 K up to the stability limit

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

Hansen, T. C.; Falenty, A.; Kuhs, W. F.

2016-02-07

The lattice constants of hydrogenated and deuterated CH{sub 4}-, CO{sub 2}-, Xe- (clathrate structure type I) and N{sub 2}-hydrates (clathrate structure type II) from 10 K up to the stability limit were established in neutron- and synchrotron diffraction experiments and were used to derive the related thermal expansivities. The following results emerge from this analysis: (1) The differences of expansivities of structure type I and II hydrates are fairly small. (2) Despite the larger guest-size of CO{sub 2} as compared to methane, CO{sub 2}-hydrate has the smaller lattice constants at low temperatures, which is ascribed to the larger attractive guest-hostmore » interaction of the CO{sub 2}-water system. (3) The expansivity of CO{sub 2}-hydrate is larger than for CH{sub 4}-hydrate which leads to larger lattice constants for the former at temperatures above ∼150 K; this is likely due to the higher motional degrees of freedom of the CO{sub 2} guest molecules. (4) The cage occupancies of Xe- and CO{sub 2}-hydrates affect significantly the lattice constants. (5) Similar to ice Ih, the deuterated compounds have generally slightly larger lattice constants which can be ascribed to the somewhat weaker H-bonding. (6) Compared to ice Ih, the high temperature expansivities are about 50% larger; in contrast to ice Ih and the empty hydrate, there is no negative thermal expansion at low temperature. (7) A comparison of the experimental results with lattice dynamical work, with models based on an Einstein oscillator model, and results from inelastic neutron scattering suggest that the contribution of the guest atoms’ vibrational energy to thermal expansion is important, most prominently for CO{sub 2}- and Xe-hydrates.« less

Lattice constants of pure methane and carbon dioxide hydrates at low temperatures. Implementing quantum corrections to classical molecular dynamics studies

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

Costandy, Joseph; Michalis, Vasileios K.; Economou, Ioannis G., E-mail: i.tsimpanogiannis@qatar.tamu.edu, E-mail: ioannis.economou@qatar.tamu.edu

2016-03-28

We introduce a simple correction to the calculation of the lattice constants of fully occupied structure sI methane or carbon dioxide pure hydrates that are obtained from classical molecular dynamics simulations using the TIP4PQ/2005 water force field. The obtained corrected lattice constants are subsequently used in order to obtain isobaric thermal expansion coefficients of the pure gas hydrates that exhibit a trend that is significantly closer to the experimental behavior than previously reported classical molecular dynamics studies.

Possible extinction of Berezinskii-Kosterlitz-Thouless transition by diagonal interactions in the checkerboard lattice

NASA Astrophysics Data System (ADS)

Lopes, R. J. C.; Moura, A. R.

2018-06-01

We study the thermodynamics of the classical anisotropic antiferromagnetic Heisenberg model in a checkerboard lattice. The checkerboard lattice is distinguished from the antiferromagnetic square lattice (with coupling constant J) by the presence of a diagonal crossing (coupling constant J‧) in half of the sites. This lattice model is the direct analog of the three-dimensional pyrochlore lattice on a two-dimensional surface. Besides, we considered a single-ion anisotropy D that breaks the O (3) symmetry and contributes to planar spin fields. Since the model is two-dimensional endowed with an O (2) symmetry, a Berezinskii-Kosterlitz-Thouless (BKT) transition is expected to take place. We also investigated the BKT temperature as a function of the coupling constants J‧ and D. The problem is developed through a continuous representation given by the O (3) Nonlinear Sigma Model (NLSM). Computer simulations were also carried out, and the results were in accordance with the analytical model.

Low energy determination of the QCD strong coupling constant on the lattice

DOE PAGES

Maezawa, Yu; Petreczky, Peter

2016-09-28

Here we present a determination of the strong coupling constant from lattice QCD using the moments of pseudo-scalar charmonium correlators calculated using highly improved staggerered quark action. We obtain a value α s( μ = mc) = 0.3397(56), which is the lowest energy determination of the strong coupling constant so far.

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

Aslangul, C.; Bouchaud, J.; Georges, A.

The authors present new exact results for a one-dimensional asymmetric disordered hopping model. The lattice is taken infinite from the start and they do not resort to the periodization scheme used by Derrida. An explicit resummation allows for the calculation of the velocity V and the diffusion constant D (which are found to coincide with those given by Derrida) and for demonstrating that V is indeed a self-averaging quantity; the same property is established for D in the limiting case of a directed walk.

Simulations of four-dimensional simplicial quantum gravity as dynamical triangulation

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

Agishtein, M.E.; Migdal, A.A.

1992-04-20

In this paper, Four-Dimensional Simplicial Quantum Gravity is simulated using the dynamical triangulation approach. The authors studied simplicial manifolds of spherical topology and found the critical line for the cosmological constant as a function of the gravitational one, separating the phases of opened and closed Universe. When the bare cosmological constant approaches this line from above, the four-volume grows: the authors reached about 5 {times} 10{sup 4} simplexes, which proved to be sufficient for the statistical limit of infinite volume. However, for the genuine continuum theory of gravity, the parameters of the lattice model should be further adjusted to reachmore » the second order phase transition point, where the correlation length grows to infinity. The authors varied the gravitational constant, and they found the first order phase transition, similar to the one found in three-dimensional model, except in 4D the fluctuations are rather large at the transition point, so that this is close to the second order phase transition. The average curvature in cutoff units is large and positive in one phase (gravity), and small negative in another (antigravity). The authors studied the fractal geometry of both phases, using the heavy particle propagator to define the geodesic map, as well as with the old approach using the shortest lattice paths.« less

Density functional study for crystalline structures and electronic properties of Si1- x Sn x binary alloys

NASA Astrophysics Data System (ADS)

Nagae, Yuki; Kurosawa, Masashi; Shibayama, Shigehisa; Araidai, Masaaki; Sakashita, Mitsuo; Nakatsuka, Osamu; Shiraishi, Kenji; Zaima, Shigeaki

2016-08-01

We have carried out density functional theory (DFT) calculation for Si1- x Sn x alloy and investigated the effect of the displacement of Si and Sn atoms with strain relaxation on the lattice constant and E- k dispersion. We calculated the formation probabilities for all atomic configurations of Si1- x Sn x according to the Boltzmann distribution. The average lattice constant and E- k dispersion were weighted by the formation probability of each configuration of Si1- x Sn x . We estimated the displacement of Si and Sn atoms from the initial tetrahedral site in the Si1- x Sn x unit cell considering structural relaxation under hydrostatic pressure, and we found that the breaking of the degenerated electronic levels of the valence band edge could be caused by the breaking of the tetrahedral symmetry. We also calculated the E- k dispersion of the Si1- x Sn x alloy by the DFT+U method and found that a Sn content above 50% would be required for the indirect-direct transition.

Investigation on Selective Laser Melting AlSi10Mg Cellular Lattice Strut: Molten Pool Morphology, Surface Roughness and Dimensional Accuracy

PubMed Central

Han, Xuesong; Zhu, Haihong; Nie, Xiaojia; Wang, Guoqing; Zeng, Xiaoyan

2018-01-01

AlSi10Mg inclined struts with angle of 45° were fabricated by selective laser melting (SLM) using different scanning speed and hatch spacing to gain insight into the evolution of the molten pool morphology, surface roughness, and dimensional accuracy. The results show that the average width and depth of the molten pool, the lower surface roughness and dimensional deviation decrease with the increase of scanning speed and hatch spacing. The upper surface roughness is found to be almost constant under different processing parameters. The width and depth of the molten pool on powder-supported zone are larger than that of the molten pool on the solid-supported zone, while the width changes more significantly than that of depth. However, if the scanning speed is high enough, the width and depth of the molten pool and the lower surface roughness almost keep constant as the density is still high. Therefore, high dimensional accuracy and density as well as good surface quality can be achieved simultaneously by using high scanning speed during SLMed cellular lattice strut. PMID:29518900

Matter-wave solitons in nonlinear optical lattices

NASA Astrophysics Data System (ADS)

Sakaguchi, Hidetsugu; Malomed, Boris A.

2005-10-01

We introduce a dynamical model of a Bose-Einstein condensate based on the one-dimensional (1D) Gross-Pitaevskii equation (GPE) with a nonlinear optical lattice (NOL), which is represented by the cubic term whose coefficient is periodically modulated in the coordinate. The model describes a situation when the atomic scattering length is spatially modulated, via the optically controlled Feshbach resonance, in an optical lattice created by interference of two laser beams. Relatively narrow solitons supported by the NOL are predicted by means of the variational approximation (VA), and an averaging method is applied to broad solitons. A different feature is a minimum norm (number of atoms), N=Nmin , necessary for the existence of solitons. The VA predicts Nmin very accurately. Numerical results are chiefly presented for the NOL with the zero spatial average value of the nonlinearity coefficient. Solitons with values of the amplitude A larger than at N=Nmin are stable. Unstable solitons with smaller, but not too small, A rearrange themselves into persistent breathers. For still smaller A , the soliton slowly decays into radiation without forming a breather. Broad solitons with very small A are practically stable, as their decay is extremely slow. These broad solitons may freely move across the lattice, featuring quasielastic collisions. Narrow solitons, which are strongly pinned to the NOL, can easily form stable complexes. Finally, the weakly unstable low-amplitude solitons are stabilized if a cubic term with a constant coefficient, corresponding to weak attraction, is included in the GPE.

Gap solitons in PT-symmetric optical lattices with higher-order diffraction.

PubMed

Ge, Lijuan; Shen, Ming; Ma, Chunlan; Zang, Taocheng; Dai, Lu

2014-12-01

The existence and stability of gap solitons are investigated in the semi-infinite gap of a parity-time (PT)-symmetric periodic potential (optical lattice) with a higher-order diffraction. The Bloch bands and band gaps of this PT-symmetric optical lattice depend crucially on the coupling constant of the fourth-order diffraction, whereas the phase transition point of this PT optical lattice remains unchangeable. The fourth-order diffraction plays a significant role in destabilizing the propagation of dipole solitons. Specifically, when the fourth-order diffraction coupling constant increases, the stable region of the dipole solitons shrinks as new regions of instability appear. However, fundamental solitons are found to be always linearly stable with arbitrary positive value of the coupling constant. We also investigate nonlinear evolution of the PT solitons under perturbation.

First-principles investigations on elastic, thermodynamic and lattice thermal conductivity of topological insulator LaAs

NASA Astrophysics Data System (ADS)

Zhou, Yu; Cheng, Yan; Chen, Xiang-Rong; Hu, Cui-E.; Chen, Qi-Feng

2018-07-01

Topological insulators are always a hot topic owing to their various peculiar physical effects, which are useful in spintronics and quantum information processing. Herein, we systematically investigate the elastic, thermodynamic and lattice thermal conductivity of a new typical topological insulator LaAs by combining the first-principles approach and an iterative solution of the Boltzmann transport equation. The obtained elastic constants and other lattice structural parameters of LaAs are well consistent with the experimental and other theoretical results. For the first time, the lattice thermal conductivity (5.46 W/(m•K)) and mean free path (14.4 nm) of LaAs are obtained, which manifests that the LaAs is more likely to be a desirable thermoelectric material. It is noted that the obtained mode-averaged Grüneisen parameters by different ab initio simulation packages are very similar, suggesting that our results are rather responsible. From the phonon scattering rates of LaAs, we speculate that the reduction of acoustic-optical gap and the larger phonon scattering may jointly result in reduction of thermal conductivity for LaAs. Meanwhile, the temperature dependence curves of the lattice thermal conductivity, heat capacity and phonon mean free path are also presented. We expect our work can provide more information for further experimental studies.

Microscopic Modeling of Tribological Phenomena

DTIC Science & Technology

1990-02-28

37,4132 (1988). cohesive energy and lattice constant of nickel (t, -3.54 X 10- 󈧑 erg, ’This interface orientation was chosen in view ofour previous...such as lattice constants, heats of sublimation, elastic constants, vacancy-formation energies and heats of solution (47]. Following equilibration of...of the tip and 10 substrate materials to optimize their embedding energies (which are density dependent, deriving froam the tails of the atomic

Chiral Extrapolations of the $$\\boldsymbol{ρ(770)}$$ Meson in $$\\mathbf{N_f=2+1}$$ Lattice QCD Simulations

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

Molina, Raquel; Hu, Bitao; Doering, Michael

Several lattice QCD simulations of meson-meson scattering in p-wave and Isospin = 1 in Nf = 2 + 1 flavours have been carried out recently. Unitarized Chiral Perturbation Theory is used to perform extrapolations to the physical point. In contrast to previous findings on the analyses of Nf = 2 lattice data, where most of the data seems to be in agreement, some discrepancies are detected in the Nf = 2 + 1 lattice data analyses, which could be due to different masses of the strange quark, meson decay constants, initial constraints in the simulation, or other lattice artifacts. Inmore » addition, the low-energy constants are compared to the ones from a recent analysis of Nf = 2 lattice data.« less

Hierarchical Freezing in a Lattice Model

NASA Astrophysics Data System (ADS)

Byington, Travis W.; Socolar, Joshua E. S.

2012-01-01

A certain two-dimensional lattice model with nearest and next-nearest neighbor interactions is known to have a limit-periodic ground state. We show that during a slow quench from the high temperature, disordered phase, the ground state emerges through an infinite sequence of phase transitions. We define appropriate order parameters and show that the transitions are related by renormalizations of the temperature scale. As the temperature is decreased, sublattices with increasingly large lattice constants become ordered. A rapid quench results in a glasslike state due to kinetic barriers created by simultaneous freezing on sublattices with different lattice constants.

A LATTICE THEORY OF THE ELECTRO-OPTIC EFFECTS IN SEMICONDUCTORS.

DTIC Science & Technology

A unified lattice theory of the electro - optic effect in semiconductor crystals, which encompasses the piezo-electric and elasto-optic effects, is...presented. Expressions are derived for the constant stress and constant strain electro - optic coefficients and the results are specialized to crystals of the zincblende structure. (Author)

Review of lattice results concerning low-energy particle physics

DOE PAGES

Aoki, S.; Aoki, Y.; Bernard, C.; ...

2014-09-01

We review lattice results related to pion, kaon, D- and B-meson physics with the aim of making them easily accessible to the particle physics community. More specifically, we report on the determination of the light-quark masses, the form factor f+(0), arising in semileptonic K -> pi transition at zero momentum transfer, as well as the decay constant ratio fK/fpi of decay constants and its consequences for the CKM matrix elements Vus and Vud. Furthermore, we describe the results obtained on the lattice for some of the low-energy constants of SU(2)LxSU(2)R and SU(3)LxSU(3)R Chiral Perturbation Theory and review the determination ofmore » the BK parameter of neutral kaon mixing. The inclusion of heavy-quark quantities significantly expands the FLAG scope with respect to the previous review. Therefore, for this review, we focus on D- and B-meson decay constants, form factors, and mixing parameters, since these are most relevant for the determination of CKM matrix elements and the global CKM unitarity-triangle fit. In addition we review the status of lattice determinations of the strong coupling constant alpha_s.« less

Charmed-meson decay constants in three-flavor lattice QCD.

PubMed

Aubin, C; Bernard, C; Detar, C; Di Pierro, M; Freeland, E D; Gottlieb, Steven; Heller, U M; Hetrick, J E; El-Khadra, A X; Kronfeld, A S; Levkova, L; Mackenzie, P B; Menscher, D; Maresca, F; Nobes, M; Okamoto, M; Renner, D; Simone, J; Sugar, R; Toussaint, D; Trottier, H D

2005-09-16

We present the first lattice QCD calculation with realistic sea quark content of the D+-meson decay constant f(D+). We use the MILC Collaboration's publicly available ensembles of lattice gauge fields, which have a quark sea with two flavors (up and down) much lighter than a third (strange). We obtain f(D+)=201+/-3+/-17 MeV, where the errors are statistical and a combination of systematic errors. We also obtain f(Ds)=249+/-3+/-16 MeV for the Ds meson.

Elastic constants from microscopic strain fluctuations

PubMed

Sengupta; Nielaba; Rao; Binder

2000-02-01

Fluctuations of the instantaneous local Lagrangian strain epsilon(ij)(r,t), measured with respect to a static "reference" lattice, are used to obtain accurate estimates of the elastic constants of model solids from atomistic computer simulations. The measured strains are systematically coarse-grained by averaging them within subsystems (of size L(b)) of a system (of total size L) in the canonical ensemble. Using a simple finite size scaling theory we predict the behavior of the fluctuations as a function of L(b)/L and extract elastic constants of the system in the thermodynamic limit at nonzero temperature. Our method is simple to implement, efficient, and general enough to be able to handle a wide class of model systems, including those with singular potentials without any essential modification. We illustrate the technique by computing isothermal elastic constants of "hard" and "soft" disk triangular solids in two dimensions from Monte Carlo and molecular dynamics simulations. We compare our results with those from earlier simulations and theory.

Physical results from 2+1 flavor domain wall QCD

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

Scholz,E.E.

2008-07-14

We review recent results for the chiral behavior of meson masses and decay constants and the determination of the light quark masses by the RBC and UKQCD collaborations. We find that one-loop SU(2) chiral perturbation theory represents the behavior of our lattice data better than one-loop SU(3) chiral perturbation theory in both the pion and kaon sectors. The simulations have been performed using the Iwasaki gauge action at two different lattice spacings with the physical spatial volume held approximately fixed at (2.7fm){sup 3}. The Domain Wall fermion formulation was used for the 2+1 dynamical quark flavors: two (mass degenerate) lightmore » flavors with masses as light as roughly 1/5 the mass of the physical strange quark mass and one heavier quark flavor at approximately the value of the physical strange quark mass, On the ensembles generated with the coarser lattice spacing, we obtain for the physical average up- and down-quark and strange quark masses m{sub ud}{sup {ovr MS}} (2 GeV) = 3.72(0.16){sub stat}(0.33){sub ren}(0.18){sub syst}MeV and m{sub s}{sup {ovr MS}} (2 GeV) = 107.3(4.4){sub stat}(9.7){sub ren}(4.9){sub syst} MeV, respectively, while they find for the pion and kaon decay constants f{sub {pi}} = 124.1(3.6){sub stat}(6.9){sub syst}MeV, f{sub K} = 149.6(3.6){sub stat}(6.3){sub syst} MeV. The analysis for the finer lattice spacing has not been fully completed yet, but we already present some first (preliminary) results.« less

Micro structural analysis and magnetic characteristics of rare earth substituted cobalt ferrite

NASA Astrophysics Data System (ADS)

Tapdiya, Swati; Singh, Sarika; Kulshrestha, Shobha; Shrivastava, A. K.

2018-05-01

A series of ultrafine nanoparticles of Gd3+ doped Co-ferrites CoGdxFe2-xO4 (x=0.0, 0.05 and 0.10) were prepared by wet chemical co-precipitation method using nitrates of respective metal ions. Structural and morphology studies were performed using XRD, SEM and EDAX. Indexed XRD patterns confirm the formation of cubic spinel phase. Average crystallite sizes found to be decreases with trivalent rare earth ion substitution. Lattice constant (a) and lattice strain increases with increase in Gd3+ concentration due to large ionic radii (0.94nm) of Gd3+ replacing Fe3+ (0.64nm). SEM images show the spherical morphology and uniform growth of nanoparticles. Magnetic studies show that magnetization (Ms), decreases with increase in Gd3+ concentration from 50.16 emu/gm to 31.26 emu/gm.

A half-metallic half-Heusler alloy having the largest atomic-like magnetic moment at optimized lattice constant

DOE PAGES

Zhang, R. L.; Damewood, L.; Fong, C. Y.; ...

2016-11-02

For half-Heusler alloys, the general formula is XYZ, where X can be a transition or alkali metal element, Y is another transition metal element, typically Mn or Cr, and Z is a group IV element or a pnicitide. The atomic arrangements within a unit-cell show three configurations. Before this study, most of the predictions of half-metallic properties of half-Heusler alloys at the lattice constants differing from their optimized lattice constant. Based on the electropositivity of X and electronegativity of Z for half-Heusler alloys, we found that one of the configurations of LiCrS exhibits half-metallic properties at its optimized lattice constantmore » of 5.803Å, and has the maximum atomic-like magnetic moment of 5μ B. In conclusion, the challenges of its growth and the effects of the spin-orbit effect in this alloy will be discussed.« less

Effects of lattice parameters on piezoelectric constants in wurtzite materials: A theoretical study using first-principles and statistical-learning methods

NASA Astrophysics Data System (ADS)

Momida, Hiroyoshi; Oguchi, Tamio

2018-04-01

Longitudinal piezoelectric constant (e 33) values of wurtzite materials, which are listed in a structure database, are calculated and analyzed by using first-principles and statistical learning methods. It is theoretically shown that wurtzite materials with high e 33 generally have small lattice constant ratios (c/a) almost independent of constituent elements, and approximately expressed as e 33 ∝ c/a - (c/a)0 with ideal lattice constant ratio (c/a)0. This relation also holds for highly-piezoelectric ternary materials such as Sc x Al1- x N. We conducted a search for high-piezoelectric wurtzite materials by identifying materials with smaller c/a values. It is proposed that the piezoelectricity of ZnO can be significantly enhanced by substitutions of Zn with Ca.

Lattice constant in nonstoichiometric uranium dioxide from first principles

NASA Astrophysics Data System (ADS)

Bruneval, Fabien; Freyss, Michel; Crocombette, Jean-Paul

2018-02-01

Nonstoichiometric uranium dioxide experiences a shrinkage of its lattice constant with increasing oxygen content, in both the hypostoichiometric and the hyperstoichiometric regimes. Based on first-principles calculations within the density functional theory (DFT)+U approximation, we have developed a point defect model that accounts for the volume of relaxation of the most significant intrinsic defects of UO2. Our point defect model takes special care of the treatment of the charged defects in the equilibration of the model and in the determination of reliable defect volumes of formation. In the hypostoichiometric regime, the oxygen vacancies are dominant and explain the lattice constant variation with their surprisingly positive volume of relaxation. In the hyperstoichiometric regime, the uranium vacancies are predicted to be the dominating defect,in contradiction with experimental observations. However, disregarding uranium vacancies allows us to recover a good match for the lattice-constant variation as a function of stoichiometry. This can be considered a clue that the uranium vacancies are indeed absent in UO2 +x, possibly due to the very slow diffusion of uranium.

Milestone report on MD potential development for uranium silicide

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

Yu, Jianguo; Zhang, Yongfeng; Hales, Jason Dean

2016-03-01

This report summarizes the progress on the interatomic potential development of triuranium-disilicide (U 3Si 2) for molecular dynamics (MD) simulations. The development is based on the Tersoff type potentials for single element U and Si. The Si potential is taken from the literature and a Tersoff type U potential is developed in this project. With the primary focus on the U 3Si 2 phase, some other U-Si systems such as U 3Si are also included as a test of the transferability of the potentials for binary U-Si phases. Based on the potentials for unary U and Si, two sets ofmore » parameters for the binary U-Si system are developed using the Tersoff mixing rules and the cross-term fitting, respectively. The cross-term potential is found to give better results on the enthalpy of formation, lattice constants and elastic constants than those produced by the Tersoff mixing potential, with the reference data taken from either experiments or density functional theory (DFT) calculations. In particular, the results on the formation enthalpy and lattice constants for the U 3Si 2 phase and lattice constants for the high temperature U 3Si (h-U 3Si) phase generated by the cross-term potential agree well with experimental data. Reasonable agreements are also reached on the elastic constants of U 3Si 2, on the formation enthalpy for the low temperature U 3Si (m-U 3Si) and h-U 3Si phases, and on the lattice constants of m-U 3Si phase. All these phases are predicted to be mechanically stable. The unary U potential is tested for three metallic U phases (α, β, γ). The potential is found capable to predict the cohesive energies well against experimental data for all three phases. It matches reasonably with previous experiments on the lattice constants and elastic constants of αU.« less

Micropolar continuum modelling of bi-dimensional tetrachiral lattices

PubMed Central

Chen, Y.; Liu, X. N.; Hu, G. K.; Sun, Q. P.; Zheng, Q. S.

2014-01-01

The in-plane behaviour of tetrachiral lattices should be characterized by bi-dimensional orthotropic material owing to the existence of two orthogonal axes of rotational symmetry. Moreover, the constitutive model must also represent the chirality inherent in the lattices. To this end, a bi-dimensional orthotropic chiral micropolar model is developed based on the theory of irreducible orthogonal tensor decomposition. The obtained constitutive tensors display a hierarchy structure depending on the symmetry of the underlying microstructure. Eight additional material constants, in addition to five for the hemitropic case, are introduced to characterize the anisotropy under Z2 invariance. The developed continuum model is then applied to a tetrachiral lattice, and the material constants of the continuum model are analytically derived by a homogenization process. By comparing with numerical simulations for the discrete lattice, it is found that the proposed continuum model can correctly characterize the static and wave properties of the tetrachiral lattice. PMID:24808754

Masses and decay constants of the Ds0 *(2317 ) and Ds 1(2460 ) from Nf=2 lattice QCD close to the physical point

NASA Astrophysics Data System (ADS)

Bali, Gunnar S.; Collins, Sara; Cox, Antonio; Schäfer, Andreas; RQCD Collaboration

2017-10-01

We perform a high statistics study of the JP=0+ and 1+ charmed-strange mesons, Ds0 *(2317 ) and Ds 1(2460 ), respectively. The effects of the nearby D K and D*K thresholds are taken into account by employing the corresponding four-quark operators. Six ensembles with Nf=2 nonperturbatively O (a ) improved clover Wilson sea quarks at a =0.07 fm are employed, covering different spatial volumes and pion masses: linear lattice extents L /a =24 , 32, 40, 64, equivalent to 1.7 fm to 4.5 fm, are realized for mπ=290 MeV and L /a =48 , 64 or 3.4 fm and 4.5 fm for an almost physical pion mass of 150 MeV. Through a phase shift analysis and the effective range approximation we determine the scattering lengths, couplings to the thresholds and the infinite-volume masses. Differences relative to the experimental values are observed for these masses, however, this is likely to be due to discretization effects as spin-averaged quantities and splittings are reasonably compatible with experiment. We also compute the weak decay constants of the scalar and axialvector and find fV0+=114 (2 )(0 )(+5 )(10 ) MeV and fA1+=194 (3 )(4 )(+5 )(10 ) MeV , where the errors are due to statistics, renormalization, finite-volume and lattice spacing effects.

Strain doping: Reversible single-axis control of a complex oxide lattice via helium implantation

DOE PAGES

Guo, Hangwen; Dong, Shuai; Rack, Philip D.; ...

2015-06-25

We report on the use of helium ion implantation to independently control the out-of-plane lattice constant in epitaxial La 0.7Sr 0.3MnO 3 thin films without changing the in-plane lattice constants. The process is reversible by a vacuum anneal. Resistance and magnetization measurements show that even a small increase in the out-of-plane lattice constant of less than 1% can shift the metal-insulator transition and Curie temperatures by more than 100 °C. Unlike conventional epitaxy-based strain tuning methods which are constrained not only by the Poisson effect but by the limited set of available substrates, the present study shows that strain canmore » be independently and continuously controlled along a single axis. This permits novel control over orbital populations through Jahn-Teller effects, as shown by Monte Carlo simulations on a double-exchange model. As a result, the ability to reversibly control a single lattice parameter substantially broadens the phase space for experimental exploration of predictive models and leads to new possibilities for control over materials’ functional properties.« less

Structural phase transition of as-synthesized Sr-Mn nanoferrites by annealing temperature

NASA Astrophysics Data System (ADS)

Amer, M. A.; Meaz, T. M.; Attalah, S. S.; Ghoneim, A. I.

2015-11-01

The Sr0.2Mn0.8Fe2O4 nanoparticle ferrites were synthesized by the co-precipitation method and annealed at different temperatures T. XRD, TEM, FT-IR, VSM and Mössbauer techniques were used to characterize the samples. This study proved that the structural phase of nanoferrites was transformed from cubic spinel for T≤500 °C to Z-type hexagonal for T≥700 °C. The structural transformation was attributed to Jahn-Teller effect of the Mn3+ ions and/or atomic disorder existed in the crystal lattice. The obtained spectra and parameters for the samples were affected by the transformation process. The lattice constant a showed a splitting to a and c for T>500 °C. The lattice constant c, grain and crystallite size R, strain, octahedral B-site band position and force constant, Debye temperature, coercivity Hc, remnant magnetization, squareness and magnetic moment, spontaneous magnetization and hyperfine magnetic fields showed increase against T. The lattice constant a, distortion and dislocation parameters, specific surface area, tetrahedral A-site band position and force constant, threshold frequency, Young's and bulk moduli, saturation magnetization Ms, area ratio of B-/A-sites, A-site line width were decreased with T. Experimental and theoretical densities, porosity, Poison ratio, stiffness constants, rigidity modulus, B-site line width and spontaneous magnetization showed dependence on T, whereas Ms and Hc proved dependence on R.

Effect of lattice strain on structural and magnetic properties of Ca substituted barium hexaferrite

NASA Astrophysics Data System (ADS)

Kumar, Sunil; Supriya, Sweety; Pandey, Rabichandra; Pradhan, Lagen Kumar; Singh, Rakesh Kumar; Kar, Manoranjan

2018-07-01

The calcium (Ca2+) substituted M-type barium hexaferrite (Ba1-xCaxFe12O19) for Ca2+ (x = 0.00, 0.025, 0.050, 0.075, 0.100, 0.150, and 0.200) have been synthesized by the citrate sol-gel method. The X-ray diffraction (XRD) patterns with Rietveld refinement reveal the formation of hexagonal crystal structure with P63/mmc space group. The lattice parameters a = b and c decrease, whereas lattice strain found to increase with the increase in Ca concentration in the samples. The analysis of Raman spectra well supports the XRD patterns analysis. The average particle size is obtained from the FE-SEM (Field Emission Scanning Electron Microscopy) micrographs and these are similar to that of crystallite size obtained from the XRD pattern analysis. The saturation magnetization and magnetocrystalline anisotropy have been obtained by employing the "Law of Approach (LA) to Saturation magnetization" technique at room temperature. The saturation magnetization and magnetocrystalline anisotropy constant are maximum for 5% Ca substitution in barium hexaferrite. It could be due to lattice strain mediated magnetism. However, these magnetic properties decrease for more than the 5% Ca substitution in barium hexaferrite. It could be due to decrease of magnetic exchange interaction (Fe-O-Fe) in the sample. A correlation between magnetic interaction and lattice strain has been observed in Ca2+ substituted M-type barium hexaferrite.

Active and passive transport of cargo in a corrugated channel: A lattice model study

NASA Astrophysics Data System (ADS)

Dey, Supravat; Ching, Kevin; Das, Moumita

2018-04-01

Inside cells, cargos such as vesicles and organelles are transported by molecular motors to their correct locations via active motion on cytoskeletal tracks and passive, Brownian diffusion. During the transportation of cargos, motor-cargo complexes (MCCs) navigate the confining and crowded environment of the cytoskeletal network and other macromolecules. Motivated by this, we study a minimal two-state model of motor-driven cargo transport in confinement and predict transport properties that can be tested in experiments. We assume that the motion of the MCC is directly affected by the entropic barrier due to confinement if it is in the passive, unbound state but not in the active, bound state where it moves with a constant bound velocity. We construct a lattice model based on a Fokker Planck description of the two-state system, study it using a kinetic Monte Carlo method and compare our numerical results with analytical expressions for a mean field limit. We find that the effect of confinement strongly depends on the bound velocity and the binding kinetics of the MCC. Confinement effectively reduces the effective diffusivity and average velocity, except when it results in an enhanced average binding rate and thereby leads to a larger average velocity than when unconfined.

Dynamical turbulent flow on the Galton board with friction.

PubMed

Chepelianskii, A D; Shepelyansky, D L

2001-07-16

We study numerically and analytically the dynamics of charged particles on the Galton board, a regular lattice of disk scatters, in the presence of constant external force, magnetic field, and friction. It is shown that under certain conditions friction leads to the appearance of a strange chaotic attractor. In this regime the average velocity and direction of particle flow can be effectively affected by electric and magnetic fields. We discuss the applications of these results to the charge transport in antidot superlattices and the stream of suspended particles in a viscous flow through scatters.

Strong coupling constant from Adler function in lattice QCD

NASA Astrophysics Data System (ADS)

Hudspith, Renwick J.; Lewis, Randy; Maltman, Kim; Shintani, Eigo

2016-09-01

We compute the QCD coupling constant, αs, from the Adler function with vector hadronic vacuum polarization (HVP) function. On the lattice, Adler function can be measured by the differential of HVP at two different momentum scales. HVP is measured from the conserved-local vector current correlator using nf = 2 + 1 flavor Domain Wall lattice data with three different lattice cutoffs, up to a-1 ≈ 3.14 GeV. To avoid the lattice artifact due to O(4) symmetry breaking, we set the cylinder cut on the lattice momentum with reflection projection onto vector current correlator, and it then provides smooth function of momentum scale for extracted HVP. We present a global fit of the lattice data at a justified momentum scale with three lattice cutoffs using continuum perturbation theory at 𝒪(αs4) to obtain the coupling in the continuum limit at arbitrary scale. We take the running to Z boson mass through the appropriate thresholds, and obtain αs(5)(MZ) = 0.1191(24)(37) where the first is statistical error and the second is systematic one.

Lattice model calculation of elastic and thermodynamic properties at high pressure and temperature. [for alkali halides in NaCl lattice

NASA Technical Reports Server (NTRS)

Demarest, H. H., Jr.

1972-01-01

The elastic constants and the entire frequency spectrum were calculated up to high pressure for the alkali halides in the NaCl lattice, based on an assumed functional form of the inter-atomic potential. The quasiharmonic approximation is used to calculate the vibrational contribution to the pressure and the elastic constants at arbitrary temperature. By explicitly accounting for the effect of thermal and zero point motion, the adjustable parameters in the potential are determined to a high degree of accuracy from the elastic constants and their pressure derivatives measured at zero pressure. The calculated Gruneisen parameter, the elastic constants and their pressure derivatives are in good agreement with experimental results up to about 600 K. The model predicts that for some alkali halides the Grunesen parameter may decrease monotonically with pressure, while for others it may increase with pressure, after an initial decrease.

High bandgap III-V alloys for high efficiency optoelectronics

DOEpatents

Alberi, Kirstin; Mascarenhas, Angelo; Wanlass, Mark

2017-01-10

High bandgap alloys for high efficiency optoelectronics are disclosed. An exemplary optoelectronic device may include a substrate, at least one Al.sub.1-xIn.sub.xP layer, and a step-grade buffer between the substrate and at least one Al.sub.1-xIn.sub.xP layer. The buffer may begin with a layer that is substantially lattice matched to GaAs, and may then incrementally increase the lattice constant in each sequential layer until a predetermined lattice constant of Al.sub.1-xIn.sub.xP is reached.

Lattice dynamics and thermal conductivity of lithium fluoride via first-principles calculations

NASA Astrophysics Data System (ADS)

Liang, Ting; Chen, Wen-Qi; Hu, Cui-E.; Chen, Xiang-Rong; Chen, Qi-Feng

2018-04-01

The lattice thermal conductivity of lithium fluoride (LiF) is accurately computed from a first-principles approach based on an iterative solution of the Boltzmann transport equation. Real-space finite-difference supercell approach is employed to generate the second- and third-order interatomic force constants. The related physical quantities of LiF are calculated by the second- and third- order potential interactions at 30 K-1000 K. The calculated lattice thermal conductivity 13.89 W/(m K) for LiF at room temperature agrees well with the experimental value, demonstrating that the parameter-free approach can furnish precise descriptions of the lattice thermal conductivity for this material. Besides, the Born effective charges, dielectric constants and phonon spectrum of LiF accord well with the existing data. The lattice thermal conductivities for the iterative solution of BTE are also presented.

Improved lattice computation of proton decay matrix elements

NASA Astrophysics Data System (ADS)

Aoki, Yasumichi; Izubuchi, Taku; Shintani, Eigo; Soni, Amarjit

2017-07-01

We present an improved result for the lattice computation of the proton decay matrix elements in Nf=2 +1 QCD. In this study, by adopting the error reduction technique of all-mode-averaging, a significant improvement of the statistical accuracy is achieved for the relevant form factor of proton (and also neutron) decay on the gauge ensemble of Nf=2 +1 domain-wall fermions with mπ=0.34 - 0.69 GeV on a 2.7 fm3 lattice, as used in our previous work [1]. We improve the total accuracy of matrix elements to 10-15% from 30-40% for p →π e+ or from 20-40% for p →K ν ¯. The accuracy of the low-energy constants α and β in the leading-order baryon chiral perturbation theory (BChPT) of proton decay are also improved. The relevant form factors of p →π estimated through the "direct" lattice calculation from the three-point function appear to be 1.4 times smaller than those from the "indirect" method using BChPT with α and β . It turns out that the utilization of our result will provide a factor 2-3 larger proton partial lifetime than that obtained using BChPT. We also discuss the use of these parameters in a dark matter model.

Role of lattice distortion on diffuse phase transition temperatures in Bi0.5Na0.5TiO3-BaTiO3 [BNBTO] solid solutions

NASA Astrophysics Data System (ADS)

Pradhan, Lagen Kumar; Pandey, Rabichandra; Kumar, Sunil; Supriya, Sweety; Kar, Manoranjan

2018-04-01

Effect of lattice distortion on diffuse phase transition in BNBTO solid solutions near Morphotropic phase boundary (MPB) has been investigated. Solid solutions of (Bi0.5Na0.5)1-xBaxTiO3 (with mole % of x= 0.04, 0.05, 0.06, 0.07 and 0.08) were prepared by the planetary ball mill method in ethanol medium. Rietveld refinement technique with rhombohedral (R3c) and tetragonal (P4bm) crystal symmetry has been employed for structural as well as phase analysis of the solid solutions. Both rhombohedral and tetragonal lattice distortion (c/a) tends toward the pseudo-cubic crystal symmetry with the increase of mole fraction of Ba2+ near MPB (x= 6 mole %). Also, the average crystallite size and grain size decrease with increase of mole fraction of Ba2+ in BNT ceramic are due to larger ionic radius of Ba2+ and grain boundary pinning process in the solid solutions respectively. Additionally, depolarization temperature (Td) and maximum temperature (Tm) reduces due to the lattice distortion of both the phases in BNBTO solid solutions, which is explained extensively. Significant increase of dielectric constant has been observed near MPB composition (x=6%) in BNBTO solid solutions.

Cu-doped Cd1- x Zn x S alloy: synthesis and structural investigations

NASA Astrophysics Data System (ADS)

Yadav, Indu; Ahlawat, Dharamvir Singh; Ahlawat, Rachna

2016-03-01

Copper doped Cd1- x Zn x S ( x ≤ 1) quantum dots have been synthesized using chemical co-precipitation method. Structural investigation of the synthesized nanomaterials has been carried out by powder XRD method. The XRD results have confirmed that as-prepared Cu-doped Cd1- x Zn x S quantum dots have hexagonal structure. The average nanocrystallite size was estimated in the range 2-12 nm using Debye-Scherrer formula. The lattice constants, lattice plane, d-spacing, unit cell volume, Lorentz factor and dislocation density were also calculated from XRD data. The change in particle size was observed with the change in Zn concentration. Furthermore, FTIR spectra of the prepared samples were observed for identification of COO- and O-H functional groups. The TEM study has also reported the same size range of nanoparticles. The increase in agglomeration has been observed with the increase in Zn concentration in the prepared samples.

New methods for B meson decay constants and form factors from lattice NRQCD

NASA Astrophysics Data System (ADS)

Hughes, C.; Davies, C. T. H.; Monahan, C. J.; Hpqcd Collaboration

2018-03-01

We determine the normalization of scalar and pseudoscalar current operators made from nonrelativistic b quarks and highly improved staggered light quarks in lattice quantum chromodynamics (QCD) through O (αs) and ΛQCD/mb. We use matrix elements of these operators to extract B meson decay constants and form factors, and then compare to those obtained using the standard vector and axial-vector operators. This provides a test of systematic errors in the lattice QCD determination of the B meson decay constants and form factors. We provide a new value for the B and Bs meson decay constants from lattice QCD calculations on ensembles that include u , d , s , and c quarks in the sea and those that have the u /d quark mass going down to its physical value. Our results are fB=0.196 (6 ) GeV , fBs=0.236(7 ) GeV , and fB s/fB=1.207 (7 ), agreeing well with earlier results using the temporal axial current. By combining with these previous results, we provide updated values of fB=0.190 (4 ) GeV , fBs=0.229(5 ) GeV , and fB s/fB=1.206 (5 ).

The field theory of specific heat

NASA Astrophysics Data System (ADS)

Gusev, Yu. V.

2016-01-01

Finite temperature quantum field theory in the heat kernel method is used to study the heat capacity of condensed matter. The lattice heat is treated à la P. Debye as energy of the elastic (sound) waves. The dimensionless functional of free energy is re-derived with a cut-off parameter and used to obtain the specific heat of crystal lattices. The new dimensionless thermodynamical variable is formed as Planck's inverse temperature divided by the lattice constant. The dimensionless constant, universal for the class of crystal lattices, which determines the low temperature region of molar specific heat, is introduced and tested with the data for diamond lattice crystals. The low temperature asymptotics of specific heat is found to be the fourth power in temperature instead of the cubic power law of the Debye theory. Experimental data for the carbon group elements (silicon, germanium) and other materials decisively confirm the quartic law. The true low temperature regime of specific heat is defined by the surface heat, therefore, it depends on the geometrical characteristics of the body, while the absolute zero temperature limit is geometrically forbidden. The limit on the growth of specific heat at temperatures close to critical points, known as the Dulong-Petit law, appears from the lattice constant cut-off. Its value depends on the lattice type and it is the same for materials with the same crystal lattice. The Dulong-Petit values of compounds are equal to those of elements with the same crystal lattice type, if one mole of solid state matter were taken as the Avogadro number of the composing atoms. Thus, the Neumann-Kopp law is valid only in some special cases.

Optical absorption enhancement in silicon nanowire arrays with a large lattice constant for photovoltaic applications.

PubMed

Lin, Chenxi; Povinelli, Michelle L

2009-10-26

In this paper, we use the transfer matrix method to calculate the optical absorptance of vertically-aligned silicon nanowire (SiNW) arrays. For fixed filling ratio, significant optical absorption enhancement occurs when the lattice constant is increased from 100 nm to 600 nm. The enhancement arises from an increase in field concentration within the nanowire as well as excitation of guided resonance modes. We quantify the absorption enhancement in terms of ultimate efficiency. Results show that an optimized SiNW array with lattice constant of 600 nm and wire diameter of 540 nm has a 72.4% higher ultimate efficiency than a Si thin film of equal thickness. The enhancement effect can be maintained over a large range of incidence angles.

Structural and electromagnetic properties of NiAlxFe2-xO4/SiO2 nanocomposite films deposited using a sol-gel spin-coating method

NASA Astrophysics Data System (ADS)

Wang, Li; Li, Xuejian; Li, Ji; Liu, Mei; Xu, Shichong; Li, Haibo

2017-12-01

NiAlxFe2-xO4/SiO2 (0 ≤ x ≤ 1.0) nanocomposite films deposited on Si(1 0 0) substrates were prepared by a sol-gel spin-coating method. The influences of Al3+ content and annealing temperature on the structural and electromagnetic properties of the nanocomposite films were investigated. The results indicated that NiAlxFe2-xO4 in the nanocomposite films crystallized after annealing at 1073 K and above. When the doping content x increased from 0 to 1.0, the lattice constants and the average crystallite sizes of the NiAlxFe2-xO4 nanoparticles decreased. The saturation magnetization and coercivity of the films were inversely proportional to the Al3+ content. The maximum value of saturation magnetization (361.6 emu/cm3) and the minimum value of coercivity (18.6 kA/m) were obtained for x of 0.2. When the annealing temperature increased from 1073 to 1473 K, the lattice constant and the average crystallite size of the NiAl0.2Fe1.8O4 nanoparticles increased from 0.8322 to 0.8349 nm and 4 to 28 nm, respectively, and the saturation magnetization and coercivity of the films increased from 214.8 to 464.5 emu/cm3 and 8.2 to 26.9 kA/m, respectively. Moreover, the DC resistivity of the films increased with increasing Al3+ content and annealing temperature.

Accurate determination of lattice parameters based on Niggli reduced cell theory by using digitized electron diffraction micrograph.

PubMed

Yang, Yi; Cai, Canying; Lin, Jianguo; Gong, Lunjun; Yang, Qibin

2017-05-01

In this paper, we used Niggli reduced cell theory to determine lattice constants of a micro/nano crystal by using electron diffraction patterns. The Niggli reduced cell method enhanced the accuracy of lattice constant measurement obviously, because the lengths and the angles of lattice vectors of a primitive cell can be measured directly on the electron micrographs instead of a double tilt holder. With the aid of digitized algorithm and least square optimization by using three digitized micrographs, a valid reciprocal Niggli reduced cell number can be obtained. Thus a reciprocal and real Bravais lattices are acquired. The results of three examples, i.e., Mg 4 Zn 7 , an unknown phase (Precipitate phase in nickel-base superalloy) and Ba 4 Ti 13 O 30 showed that the maximum errors are 1.6% for lengths and are 0.3% for angles. Copyright © 2017 Elsevier Ltd. All rights reserved.

Observation of an hexatic vortex glass in flux lattices of the high- Tc superconductor Bi 2.1Sr 1.9Ca 0.9Cu 2O 8+δ

NASA Astrophysics Data System (ADS)

Bishop, D. J.; Gammel, P. L.; Murray, C. A.; Mitzi, D. B.; Kapitulnik, A.

1991-02-01

We report observation of hexatic order in Abrikosov flux lattices in very clean crystals of the high- Tc superconductor Bi 2.1Sr 1.9Ca 0.9Cu 2O 8+δ (BSCCO). Our experiments consist of in situ magnetic decoration of the flux lattice at 4.2 K. Analysis of the decoration images shows that the positional order decays exponentially with a correlation length of a few lattice constants while the orientational order persists for hundreds of lattice constants and decays algebraically with an exponent η 6 = 0.6 ± 0.01. Our results confirm recent theoretical speculation that the positional order should be far more sensitive to disorder than the orientational order and that the low-temperature ordered phase of the flux lines in these systems might be an hexatic glass.

Observation of an hexatic vortex glass in flux lattices of the high Tc superconductor Bi2.1Sr1.9Ca0.9Cu2O8+δ

NASA Astrophysics Data System (ADS)

Bishop, D. J.; Gammel, P. L.; Murray, C. A.; Mitzi, D. B.; Kapitulnik, A.

1990-10-01

We report observation of hexatic order in Abrikosov flux lattices in very clean crystals of the high Tc superconductor Bi2.1Sr1.9Ca0.9Cu2O8+δ (BSCCO). Our experiments consist of in situ magnetic decoration of the flux lattice at 4.2 K. Analysis of the decoration images shows that the positional order decays exponentially with a correlation length of a few lattice constants while the orientational order persists for hundreds of lattice constants and decays algebraically with an exponent η6=0.06±0.01. Our results confirm recent theoretical speculation that the positional order should be far more sensitive to disorder than the orientational order and that the low temperature ordered phase of the flux lines in these systems might be an hexatic glass.

Observation of a hexatic vortex glass in flux lattices of the High-Tc superconductor Bi(2.1)Sr(1.9)Ca(0.9)Cu2O(8 + delta)

NASA Astrophysics Data System (ADS)

Murray, C. A.; Gammel, P. L.; Bishop, D. J.; Mitzi, D. B.; Kapitulnik, A.

1990-05-01

Hexatic order is observed in Abrikosov flux lattices in very clean crystals of the high-Tc superconductor Bi(2.1)Sr(1.9)Ca(0.9)Cu2O(8 + delta) by in situ magnetic decoration of the flux lattice at 4.2 K. Analysis of the decoration images shows that the positional order decays exponentially with a correlation length of a few lattice constants, while the orientational order persists for hundreds of lattice constants and decays algebraically with an exponent eta6 = 0.06 + or - 0.01. These results confirm recent theoretical speculation that the positional order should be far more sensitive to disorder than the orientational order, and that the low-temperature ordered phase of the flux lines in these systems might be a hexatic glass.

Large local lattice expansion in graphene adlayers grown on copper

NASA Astrophysics Data System (ADS)

Chen, Chaoyu; Avila, José; Arezki, Hakim; Nguyen, Van Luan; Shen, Jiahong; Mucha-Kruczyński, Marcin; Yao, Fei; Boutchich, Mohamed; Chen, Yue; Lee, Young Hee; Asensio, Maria C.

2018-05-01

Variations of the lattice parameter can significantly change the properties of a material, and, in particular, its electronic behaviour. In the case of graphene, however, variations of the lattice constant with respect to graphite have been limited to less than 2.5% due to its well-established high in-plane stiffness. Here, through systematic electronic and lattice structure studies, we report regions where the lattice constant of graphene monolayers grown on copper by chemical vapour deposition increases up to 7.5% of its relaxed value. Density functional theory calculations confirm that this expanded phase is energetically metastable and driven by the enhanced interaction between the substrate and the graphene adlayer. We also prove that this phase possesses distinctive chemical and electronic properties. The inherent phase complexity of graphene grown on copper foils revealed in this study may inspire the investigation of possible metastable phases in other seemingly simple heterostructure systems.

Common Misconceptions about the Dynamical Theory of Crystal Lattices: Cauchy Relations, Lattice Potentials and Infinite Crystals

ERIC Educational Resources Information Center

Elcoro, Luis; Etxebarria, Jesus

2011-01-01

The requirement of rotational invariance for lattice potential energies is investigated. Starting from this condition, it is shown that the Cauchy relations for the elastic constants are fulfilled if the lattice potential is built from pair interactions or when the first-neighbour approximation is adopted. This is seldom recognized in widely used…

Optical Forces Near Microfabricated Devices

DTIC Science & Technology

2013-08-01

one beam for two power levels , 50mW and 100mW. 50 µm corresponds to the center of the channel...available MIT MEEP package (32). The computational resolution is 32 grid points per lattice constant. Fig 2.2(a) shows the normalized transmission through...a silicon-on-insulator wafer using standard techniques (33). The lattice constant of the photonic crystal can be scaled to place a given guided

The First Order Correction to the Exit Distribution for Some Random Walks

NASA Astrophysics Data System (ADS)

Kennedy, Tom

2016-07-01

We study three different random walk models on several two-dimensional lattices by Monte Carlo simulations. One is the usual nearest neighbor random walk. Another is the nearest neighbor random walk which is not allowed to backtrack. The final model is the smart kinetic walk. For all three of these models the distribution of the point where the walk exits a simply connected domain D in the plane converges weakly to harmonic measure on partial D as the lattice spacing δ → 0. Let ω (0,\\cdot ;D) be harmonic measure for D, and let ω _δ (0,\\cdot ;D) be the discrete harmonic measure for one of the random walk models. Our definition of the random walk models is unusual in that we average over the orientation of the lattice with respect to the domain. We are interested in the limit of (ω _δ (0,\\cdot ;D)- ω (0,\\cdot ;D))/δ . Our Monte Carlo simulations of the three models lead to the conjecture that this limit equals c_{M,L} ρ _D(z) times Lebesgue measure with respect to arc length along the boundary, where the function ρ _D(z) depends on the domain, but not on the model or lattice, and the constant c_{M,L} depends on the model and on the lattice, but not on the domain. So there is a form of universality for this first order correction. We also give an explicit formula for the conjectured density ρ _D.

Magnetic, Electric and Optical Properties of Mg-Substituted Ni-Cu-Zn Ferrites

NASA Astrophysics Data System (ADS)

Kabbur, S. M.; Ghodake, U. R.; Kambale, Rahul C.; Sartale, S. D.; Chikhale, L. P.; Suryavanshi, S. S.

2017-10-01

The Ni0.25- x Mg x Cu0.30Zn0.45Fe2O4 ( x = 0.00 mol, 0.05 mol, 0.10 mol, 0.15 mol, 0.20 mol and 0.25 mol) magnetic oxide system was prepared by a sol-gel auto-combustion method using glycine as a fuel. X-ray diffraction study reveals the formation of pure spinel lattice symmetry along with the presence of a small fraction of unreacted Fe2O3 phase as a secondary phase due to incomplete combustion reaction between fuel and oxidizer. The lattice constant ( a) was found to decrease with the increase of Mg2+ content; the average crystallite size ( D) is observed in the range of 26.78-33.14 nm. At room temperature, all the samples show typical magnetic hysteresis loops with the decrease of magnetic moment ( n B) of Ni-Cu-Zn ferrites with the increase of Mg2+ content. The intrinsic vibrational absorption bands for the tetrahedral and octahedral sites of the spinel structure were confirmed by infrared (IR) spectroscopy. The optical parameters such as refractive index ( η), velocity of IR waves ( v) and jump rates ( J 1, J 2, J) were studied and found to be dependent on the variation of the lattice constant. The Curie temperature ( T c) of Ni-Cu-Zn mixed ferrite was found to decrease with Mg2+ addition. The composition x = 0.15 mol.% with a low dielectric loss tangent of 2% seems to have potential for multilayer chip inductor applications at a wide range of frequencies.

Studies on structural, electrical, thermal and magnetic properties of YFeO3 ceramic

NASA Astrophysics Data System (ADS)

Suthar, Lokesh; Jha, V. K.; Bhadala, Falguni; Roy, M.; Sahu, S.; Barbar, S. K.

2017-10-01

The polycrystalline ceramic sample of YFeO3 has been synthesized by high-temperature solid-state reaction method using high-purity oxides. The formation of the compound has been confirmed by the room temperature (RT) X-ray diffraction analysis. The refined lattice parameters obtained by Rietveld analysis are: a = 5.5907 Å, b = 7.6082 Å and c = 5.2849 Å with orthorhombic symmetry in space group Pnma. The average grain size obtained from the SEM micrograph is around 2 µm. The three-dimensional surface morphology has been investigated using atomic force microscopy (AFM), and the average roughness measured in the sampling area of 100.07 µm2 is around 142 nm. The frequency- and temperature-dependent dielectric constant has been measured. The material shows high dielectric constant value (750) at RT. The activation energy obtained from dc conductivity using Arrhenius relation σ = σ oexp(-Ea/kT) is 2.12 eV. Thermal analysis shows phase change around 625 K with minimum weight loss (i.e. 1.27% of initial weight) from RT to 1273 K. The magnetization measurement indicates soft magnetic behaviour.

Monolithic, multi-bandgap, tandem, ultra-thin, strain-counterbalanced, photovoltaic energy converters with optimal subcell bandgaps

DOEpatents

Wanlass, Mark W [Golden, CO; Mascarenhas, Angelo [Lakewood, CO

2012-05-08

Modeling a monolithic, multi-bandgap, tandem, solar photovoltaic converter or thermophotovoltaic converter by constraining the bandgap value for the bottom subcell to no less than a particular value produces an optimum combination of subcell bandgaps that provide theoretical energy conversion efficiencies nearly as good as unconstrained maximum theoretical conversion efficiency models, but which are more conducive to actual fabrication to achieve such conversion efficiencies than unconstrained model optimum bandgap combinations. Achieving such constrained or unconstrained optimum bandgap combinations includes growth of a graded layer transition from larger lattice constant on the parent substrate to a smaller lattice constant to accommodate higher bandgap upper subcells and at least one graded layer that transitions back to a larger lattice constant to accommodate lower bandgap lower subcells and to counter-strain the epistructure to mitigate epistructure bowing.

Properties of unrelaxed InAs{sub 1-X}Sb{sub X} alloys grown on compositionally graded buffers

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

Belenky, G.; Donetsky, D.; Kipshidze, G.

Unrelaxed InAs{sub 1-x}Sb{sub x} layers with lattice constants up to 2.1% larger than that of GaSb substrates were grown by molecular beam epitaxy on GaInSb and AlGaInSb compositionally graded buffer layers. The topmost section of the buffers was unrelaxed but strained. The in-plane lattice constant of the top buffer layer was grown to be equal to the lattice constant of unrelaxed and unstrained InAs{sub 1-x}Sb{sub x} with given X. The InAs{sub 0.56}Sb{sub 0.44} layers demonstrate photoluminescence peak at 9.4 {mu}m at 150 K. The minority carrier lifetime measured at 77 K for InAs{sub 0.8}Sb{sub 0.2} was {tau} = 250 ns.

Crystal growth and piezoelectric properties of Ca3Ta(Ga0.9Sc0.1)3Si2O14 bulk single crystal

NASA Astrophysics Data System (ADS)

Igarashi, Yu; Yokota, Yuui; Ohashi, Yuji; Inoue, Kenji; Yamaji, Akihiro; Shoji, Yasuhiro; Kamada, Kei; Kurosawa, Shunsuke; Yoshikawa, Akira

2018-03-01

Ca3Ta(Ga0.9Sc0.1)3Si2O14 langasite-type single crystal with a diameter of 1 in. was grown by Czochralski (Cz) method. Obtained crystal had good crystallinity and its lattice constants exceeded those of Ca3TaGa3Si2O14 (CTGS) according to the X-ray analysis. A crack-free specimen cut from the grown crystal was used for the measurements of dielectric constant ε11T/ε0, electromechanical coupling factor k12, and piezoelectric constant d11. The accuracies of these measurements were better than those for the crystal grown by micro-pulling-down (μ-PD) method. Substitution of Ga with Sc resulted modification of these constants in the directions opposite to those observed after partial substitution of Ga (of CTGS) with Al. This suggests that increase of |d14| was most probably associated with enlargement of average size of the Ga sites. The crystal reported here had greater dimensions as compared to analogous crystals grown by the μ-PD method. As a result, accuracy of determination of acoustic constants of this material may be improved.

The Influence of Different Metal Ions on the Absorption Properties of Nano-Nickel Zinc Ferrite

PubMed Central

Ma, Zhijun; Mang, Changye; Weng, Xingyuan; Si, Liwei; Zhao, Haitao

2018-01-01

The hydrothermal method was used to dope different amounts of Co2+, Mn2+, and Cu2+ in nano-nickel zinc ferrite powder. X-ray diffraction (XRD), a scanning electron microscopy (TEM), and a vector network analyzer (VNA) were used to explore the influence of doping on particle size, morphology, and electromagnetic wave absorption performance. Pure nanometer cobalt nickel zinc ferrite phase was prepared using the hydrothermal method with an increasing Co2+ content. Results showed that the grain type structure changed from a spherical structure to an irregular quadrilateral structure with the average particle size increasing from 35 nm to 60 nm. The lattice constant increased from 0.8352 to 0.8404 nm with Co2+ doping. The increasing Co2+ can change the position of the absorption peak, increase the bandwidth of the absorber, and improve the performance of the materials in GHz low frequency. The doping ratio of Mn2+ can affect the size of the lattice constant, but nanocrystals are easy to reunite without improving the electromagnetic loss. However, the absorbance performance decreases. For the doping of Cu2+, there is an agglomeration phenomenon. When the doping quantity is 0.15, the absorbing wave performance becomes better. PMID:29641477

The Influence of Different Metal Ions on the Absorption Properties of Nano-Nickel Zinc Ferrite.

PubMed

Ma, Zhijun; Mang, Changye; Weng, Xingyuan; Zhang, Qi; Si, Liwei; Zhao, Haitao

2018-04-11

The hydrothermal method was used to dope different amounts of Co 2+ , Mn 2+ , and Cu 2+ in nano-nickel zinc ferrite powder. X-ray diffraction (XRD), a scanning electron microscopy (TEM), and a vector network analyzer (VNA) were used to explore the influence of doping on particle size, morphology, and electromagnetic wave absorption performance. Pure nanometer cobalt nickel zinc ferrite phase was prepared using the hydrothermal method with an increasing Co 2+ content. Results showed that the grain type structure changed from a spherical structure to an irregular quadrilateral structure with the average particle size increasing from 35 nm to 60 nm. The lattice constant increased from 0.8352 to 0.8404 nm with Co 2+ doping. The increasing Co 2+ can change the position of the absorption peak, increase the bandwidth of the absorber, and improve the performance of the materials in GHz low frequency. The doping ratio of Mn 2+ can affect the size of the lattice constant, but nanocrystals are easy to reunite without improving the electromagnetic loss. However, the absorbance performance decreases. For the doping of Cu 2+ , there is an agglomeration phenomenon. When the doping quantity is 0.15, the absorbing wave performance becomes better.

Coordination sequences and information spreading in small-world networks

NASA Astrophysics Data System (ADS)

Herrero, Carlos P.

2002-10-01

We study the spread of information in small-world networks generated from different d-dimensional regular lattices, with d=1, 2, and 3. With this purpose, we analyze by numerical simulations the behavior of the coordination sequence, e.g., the average number of sites C(n) that can be reached from a given node of the network in n steps along its bonds. For sufficiently large networks, we find an asymptotic behavior C(n)~ρn, with a constant ρ that depends on the network dimension d and on the rewiring probability p (which measures the disorder strength of a given network). A simple model of information spreading in these networks is studied, assuming that only a fraction q of the network sites are active. The number of active nodes reached in n steps has an asymptotic form λn, λ being a constant that depends on p and q, as well as on the dimension d of the underlying lattice. The information spreading presents two different regimes depending on the value of λ: For λ>1 the information propagates along the whole system, and for λ<1 the spreading is damped and the information remains confined in a limited region of the network. We discuss the connection of these results with site percolation in small-world networks.

Anomalous random correlations of force constants on the lattice dynamical properties of disordered Au-Fe alloys

NASA Astrophysics Data System (ADS)

Kangsabanik, Jiban; Chouhan, Rajiv K.; Johnson, D. D.; Alam, Aftab

2017-09-01

Gold iron (Au-Fe) alloys are of immense interest due to their biocompatibility, anomalous Hall conductivity, and applications in various medical treatments. However, irrespective of the method of preparation, they often exhibit a high level of disorder with properties sensitive to the thermal or magnetic annealing temperatures. We calculate the lattice dynamical properties of Au1 -xFex alloys using density functional theory methods where, being multisite properties, reliable interatomic force constant (IFC) calculations in disordered alloys remain a challenge. We follow a twofold approach: (1) an accurate IFC calculation in an environment with nominally zero chemical pair correlations to mimic the homogeneously disordered alloy and (2) a configurational averaging for the desired phonon properties (e.g., dispersion, density of states, and entropy). We find an anomalous change in the IFC's and phonon dispersion (split bands) near x =0.19 , which is attributed to the local stiffening of the Au-Au bonds when Au is in the vicinity of Fe. Other results based on mechanical and thermophysical properties reflect a similar anomaly: Phonon entropy, e.g., becomes negative below x =0.19 , suggesting a tendency for chemical unmixing, reflecting the onset of a miscibility gap in the phase diagram. Our results match fairly well with reported data wherever available.

Anomalous random correlations of force constants on the lattice dynamical properties of disordered Au-Fe alloys

DOE PAGES

Kangsabanik, Jiban; Chouhan, Rajiv K.; Johnson, D. D.; ...

2017-09-20

Here, gold iron (Au-Fe) alloys are of immense interest due to their biocompatibility, anomalous Hall conductivity, and applications in various medical treatments. However, irrespective of the method of preparation, they often exhibit a high level of disorder with properties sensitive to the thermal or magnetic annealing temperatures. We calculate the lattice dynamical properties of Au 1–xFe x alloys using density functional theory methods where, being multisite properties, reliable interatomic force constant (IFC) calculations in disordered alloys remain a challenge. We follow a twofold approach: an accurate IFC calculation in an environment with nominally zero chemical pair correlations to mimic themore » homogeneously disordered alloy and a configurational averaging for the desired phonon properties (e.g., dispersion, density of states, and entropy). We find an anomalous change in the IFC's and phonon dispersion (split bands) near x=0.19, which is attributed to the local stiffening of the Au-Au bonds when Au is in the vicinity of Fe. Other results based on mechanical and thermophysical properties reflect a similar anomaly: Phonon entropy, e.g., becomes negative below x=0.19, suggesting a tendency for chemical unmixing, reflecting the onset of a miscibility gap in the phase diagram. Our results match fairly well with reported data wherever available.« less

Anomalous random correlations of force constants on the lattice dynamical properties of disordered Au-Fe alloys

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

Kangsabanik, Jiban; Chouhan, Rajiv K.; Johnson, D. D.

Here, gold iron (Au-Fe) alloys are of immense interest due to their biocompatibility, anomalous Hall conductivity, and applications in various medical treatments. However, irrespective of the method of preparation, they often exhibit a high level of disorder with properties sensitive to the thermal or magnetic annealing temperatures. We calculate the lattice dynamical properties of Au 1–xFe x alloys using density functional theory methods where, being multisite properties, reliable interatomic force constant (IFC) calculations in disordered alloys remain a challenge. We follow a twofold approach: an accurate IFC calculation in an environment with nominally zero chemical pair correlations to mimic themore » homogeneously disordered alloy and a configurational averaging for the desired phonon properties (e.g., dispersion, density of states, and entropy). We find an anomalous change in the IFC's and phonon dispersion (split bands) near x=0.19, which is attributed to the local stiffening of the Au-Au bonds when Au is in the vicinity of Fe. Other results based on mechanical and thermophysical properties reflect a similar anomaly: Phonon entropy, e.g., becomes negative below x=0.19, suggesting a tendency for chemical unmixing, reflecting the onset of a miscibility gap in the phase diagram. Our results match fairly well with reported data wherever available.« less

An atomic clock with 10(-18) instability.

PubMed

Hinkley, N; Sherman, J A; Phillips, N B; Schioppo, M; Lemke, N D; Beloy, K; Pizzocaro, M; Oates, C W; Ludlow, A D

2013-09-13

Atomic clocks have been instrumental in science and technology, leading to innovations such as global positioning, advanced communications, and tests of fundamental constant variation. Timekeeping precision at 1 part in 10(18) enables new timing applications in relativistic geodesy, enhanced Earth- and space-based navigation and telescopy, and new tests of physics beyond the standard model. Here, we describe the development and operation of two optical lattice clocks, both using spin-polarized, ultracold atomic ytterbium. A measurement comparing these systems demonstrates an unprecedented atomic clock instability of 1.6 × 10(-18) after only 7 hours of averaging.

New methods for B meson decay constants and form factors from lattice NRQCD

DOE PAGES

Hughes, C.; Davies, C. T.H.; Monahan, C. J.

2018-03-20

We determine the normalization of scalar and pseudoscalar current operators made from nonrelativistic b quarks and highly improved staggered light quarks in lattice quantum chromodynamics (QCD) through O(α s) and Λ QCD/m b. We use matrix elements of these operators to extract B meson decay constants and form factors, and then compare to those obtained using the standard vector and axial-vector operators. This provides a test of systematic errors in the lattice QCD determination of the B meson decay constants and form factors. We provide a new value for the B and B s meson decay constants from lattice QCDmore » calculations on ensembles that include u, d, s, and c quarks in the sea and those that have the u/d quark mass going down to its physical value. Our results are f B=0.196(6) GeV, f Bs=0.236(7) GeV, and f Bs/f B=1.207(7), agreeing well with earlier results using the temporal axial current. By combining with these previous results, we provide updated values of f B=0.190(4) GeV, f Bs=0.229(5) GeV, and f Bs/f B=1.206(5).« less

Lattice constant changes leading to significant changes of the spin-gapless features and physical nature in a inverse Heusler compound Zr2MnGa

NASA Astrophysics Data System (ADS)

Wang, Xiaotian; Cheng, Zhenxiang; Khenata, Rabah; Wu, Yang; Wang, Liying; Liu, Guodong

2017-12-01

The spin-gapless semiconductors with parabolic energy dispersions [1-3] have been recently proposed as a new class of materials for potential applications in spintronic devices. In this work, according to the Slater-Pauling rule, we report the fully-compensated ferrimagnetic (FCF) behavior and spin-gapless semiconducting (SGS) properties for a new inverse Heusler compound Zr2MnGa by means of the plane-wave pseudo-potential method based on density functional theory. With the help of GGA-PBE, the electronic structures and the magnetism of Zr2MnGa compound at its equilibrium and strained lattice constants are systematically studied. The calculated results show that the Zr2MnGa is a new SGS at its equilibrium lattice constant: there is an energy gap between the conduction and valence bands for both the majority and minority electrons, while there is no gap between the majority electrons in the valence band and the minority electrons in the conduction band. Remarkably, not only a diverse physical nature transition, but also different types of spin-gapless features can be observed with the change of the lattice constants. Our calculated results of Zr2MnGa compound indicate that this material has great application potential in spintronic devices.

New methods for B meson decay constants and form factors from lattice NRQCD

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

Hughes, C.; Davies, C. T.H.; Monahan, C. J.

We determine the normalization of scalar and pseudoscalar current operators made from nonrelativistic b quarks and highly improved staggered light quarks in lattice quantum chromodynamics (QCD) through O(α s) and Λ QCD/m b. We use matrix elements of these operators to extract B meson decay constants and form factors, and then compare to those obtained using the standard vector and axial-vector operators. This provides a test of systematic errors in the lattice QCD determination of the B meson decay constants and form factors. We provide a new value for the B and B s meson decay constants from lattice QCDmore » calculations on ensembles that include u, d, s, and c quarks in the sea and those that have the u/d quark mass going down to its physical value. Our results are f B=0.196(6) GeV, f Bs=0.236(7) GeV, and f Bs/f B=1.207(7), agreeing well with earlier results using the temporal axial current. By combining with these previous results, we provide updated values of f B=0.190(4) GeV, f Bs=0.229(5) GeV, and f Bs/f B=1.206(5).« less

Experimental evidence for the lattice instability of Bi-based superconducting systems

NASA Astrophysics Data System (ADS)

Yusheng, He; Jiong, Xiang; Hsin, Wang; Aisheng, He; Jincang, Zhang; Fanggao, Chang

1989-11-01

Ultrasonic measurements, specific heat and thermal analysis experiments, X-ray diffraction study and infrared investigation revealed that there are anomalous structural changes or lattice instabilities near 200 K in single 2212 or 2223 phase samples of Bi(Pb)-Sr-Ca-Cu-O system. Detailed study showed that anomalous changes or lattice instabilities are isothermal-like processes and have the characteristics of a structural phase transition, accompanying with increases in lattice constants. Possible mechanism for this lattice instability is discussed.

Improved lattice computation of proton decay matrix elements

DOE PAGES

Aoki, Yasumichi; Izubuchi, Taku; Shintani, Eigo; ...

2017-07-14

In this paper, we present an improved result for the lattice computation of the proton decay matrix elements in N f = 2 + 1 QCD. In this study, by adopting the error reduction technique of all-mode-averaging, a significant improvement of the statistical accuracy is achieved for the relevant form factor of proton (and also neutron) decay on the gauge ensemble of N f= 2 + 1 domain-wall fermions with m π = 0.34 – 0.69 GeV on a 2.7 fm 3 lattice, as used in our previous work. We improve the total accuracy of matrix elements to 10–15% from 30–40% for p → πe + or from 20–40% for p → Kmore » $$\\bar{ν}$$. The accuracy of the low-energy constants α and β in the leading-order baryon chiral perturbation theory (BChPT) of proton decay are also improved. The relevant form factors of p → π estimated through the “direct” lattice calculation from the three-point function appear to be 1.4 times smaller than those from the “indirect” method using BChPT with α and β . It turns out that the utilization of our result will provide a factor 2–3 larger proton partial lifetime than that obtained using BChPT. Lastly, we also discuss the use of these parameters in a dark matter model.« less

Electro-optical SLS devices for operating at new wavelength ranges

DOEpatents

Osbourn, Gordon C.

1986-01-01

An intrinsic semiconductor electro-optical device includes a p-n junction intrinsically responsive, when cooled, to electromagnetic radiation in the wavelength range of 8-12 um. The junction consists of a strained-layer superlattice of alternating layers of two different III-V semiconductors having mismatched lattice constants when in bulk form. A first set of layers is either InAs.sub.1-x Sb.sub.x (where x is aobut 0.5 to 0.7) or In.sub.1-x Ga.sub.x As.sub.1-y Sb.sub.y (where x and y are chosen such that the bulk bandgap of the resulting layer is about the same as the minimum bandgap in the In.sub.1-x Ga.sub.x As.sub.1-y Sb.sub.y family). The second set of layers has a lattice constant larger than the lattice constant of the layers in the first set.

Higgs compositeness in Sp(2N) gauge theories - Determining the low-energy constants with lattice calculations

NASA Astrophysics Data System (ADS)

Bennett, Ed; Ki Hong, Deog; Lee, Jong-Wan; David Lin, C.-J.; Lucini, Biagio; Piai, Maurizio; Vadacchino, Davide

2018-03-01

As a first step towards a quantitative understanding of the SU(4)/Sp(4) composite Higgs model through lattice calculations, we discuss the low energy effective field theory resulting from the SU(4) → Sp(4) global symmetry breaking pattern. We then consider an Sp(4) gauge theory with two Dirac fermion flavours in the fundamental representation on a lattice, which provides a concrete example of the microscopic realisation of the SU(4)/Sp(4) composite Higgs model. For this system, we outline a programme of numerical simulations aiming at the determination of the low-energy constants of the effective field theory and we test the method on the quenched theory. We also report early results from dynamical simulations, focussing on the phase structure of the lattice theory and a calculation of the lowest-lying meson spectrum at coarse lattice spacing. Combined contributions of B. Lucini (e-mail: b.lucini@swansea.ac.uk) and J.-W. Lee (e-mail: wlee823@pusan.ac.kr).

Critical temperature of the Ising ferromagnet on the fcc, hcp, and dhcp lattices

NASA Astrophysics Data System (ADS)

Yu, Unjong

2015-02-01

By an extensive Monte-Carlo calculation together with the finite-size-scaling and the multiple histogram method, the critical coupling constant (Kc = J /kBTc) of the Ising ferromagnet on the fcc, hcp, and double hcp (dhcp) lattices were obtained with unprecedented precision: Kcfcc= 0.1020707(2) , Kchcp= 0.1020702(1) , and Kcdhcp= 0.1020706(2) . The critical temperature Tc of the hcp lattice is found to be higher than those of the fcc and the dhcp lattice. The dhcp lattice seems to have higher Tc than the fcc lattice, but the difference is within error bars.

A novel pressure variation study on electronic structure, mechanical stability and thermodynamic properties of potassium based fluoroperovskite

NASA Astrophysics Data System (ADS)

Erum, Nazia; Azhar Iqbal, Muhammad

2017-09-01

The effect of pressure variation on stability, structural parameters, elastic constants, mechanical, electronic and thermodynamic properties of cubic SrKF3 fluoroperovskite have been investigated by using the full-potential linearized augmented plane wave (FP-LAPW) method combined with Quasi-harmonic Debye model in which the phonon effects are considered. The calculated lattice parameters show a prominent decrease in lattice constant and bonds length with the increase in pressure. The application of pressure from 0 to 25 GPa reveals a predominant characteristic associated with widening of bandgap with GGA and GGA plus Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. The influence of pressure on elastic constants and their related mechanical parameters have been discussed in detail. Apart of linear dependence of elastic coefficients, transition from brittle to ductile behavior is also observed at elevated pressure ranges. We have successfully computed variation of lattice constant, volume expansion, bulk modulus, Debye temperature and specific heat capacities at pressure and temperature in the range of 0-25 GPa and 0-600 K.

$B$- and $D$-meson leptonic decay constants from four-flavor lattice QCD

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

Bazavov, A.; Bernard, C.; Brown, N.

We calculate the leptonic decay constants of heavy-light pseudoscalar mesons with charm and bottom quarks in lattice quantum chromodynamics on four-flavor QCD gauge-field configurations with dynamicalmore » $u$, $d$, $s$, and $c$ quarks. We analyze over twenty isospin-symmetric ensembles with six lattice spacings down to $$a\\approx 0.03$$~fm and several values of the light-quark mass down to the physical value $$\\frac{1}{2}(m_u+m_d)$$. We employ the highly-improved staggered-quark (HISQ) action for the sea and valence quarks; on the finest lattice spacings, discretization errors are sufficiently small that we can calculate the $B$-meson decay constants with the HISQ action for the first time directly at the physical $b$-quark mass. We obtain the most precise determinations to-date of the $D$- and $B$-meson decay constants and their ratios, $$f_{D^+} = 212.6 (0.5)$$~MeV, $$f_{D_s} = 249.8(0.4)$$~MeV, $$f_{D_s}/f_{D^+} = 1.1749(11)$$, $$f_{B^+} = 189.4(1.4)$$~MeV, $$f_{B_s} = 230.7(1.2)$$~MeV, $$f_{B_s}/f_{B^+} = 1.2180(49)$$, where the errors include statistical and all systematic uncertainties. Our results for the $B$-meson decay constants are three times more precise than the previous best lattice-QCD calculations, and bring the QCD errors in the Standard-Model predictions for the rare leptonic decays $$\\overline{\\mathcal{B}}(B_s \\to \\mu^+\\mu^-) = 3.65(11) \\times 10^{-9}$$, $$\\overline{\\mathcal{B}}(B^0 \\to \\mu^+\\mu^-) = 1.00(3) \\times 10^{-11}$$, and $$\\overline{\\mathcal{B}}(B^0 \\to \\mu^+\\mu^-)/\\overline{\\mathcal{B}}(B_s \\to \\mu^+\\mu^-) = 0.00264(7)$$ to well below other sources of uncertainty. As a byproduct of our analysis, we also update our previously published results for the light-quark-mass ratios and the scale-setting quantities $$f_{p4s}$$, $$M_{p4s}$$, and $$R_{p4s}$$. We obtain the most precise lattice-QCD determination to date of the ratio $$f_{K^+}/f_{\\pi^+} = 1.1950(^{+15}_{-22})$$~MeV.« less

ChPT loops for the lattice: pion mass and decay constant, HVP at finite volume and nn̅-oscillations

NASA Astrophysics Data System (ADS)

Bijnens, Johan

2018-03-01

I present higher loop order results for several calculations in Chiral perturbation Theory. 1) Two-loop results at finite volume for hadronic vacuum polarization. 2) A three-loop calculation of the pion mass and decay constant in two-flavour ChPT. For the pion mass all needed auxiliary parameters can be determined from lattice calculations of ππ-scattering. 3) Chiral corrections to neutron-anti-neutron oscillations.

Quantitative phase-field lattice-Boltzmann study of lamellar eutectic growth under natural convection

NASA Astrophysics Data System (ADS)

Zhang, A.; Guo, Z.; Xiong, S.-M.

2018-05-01

The influence of natural convection on lamellar eutectic growth was determined by a comprehensive phase-field lattice-Boltzmann study for Al-Cu and CB r4-C2C l6 eutectic alloys. The mass differences resulting from concentration differences led to the fluid flow and a robust parallel and adaptive mesh refinement algorithm was employed to improve the computational efficiency. By means of carefully designed "numerical experiments", the eutectic growth under natural convection was explored and a simple analytical model was proposed to predict the adjustment of the lamellar spacing. Furthermore, by alternating the solute expansion coefficient, initial lamellar spacing, and undercooling, the microstructure evolution was presented and compared with the classical eutectic growth theory. Results showed that both interfacial solute distribution and average curvature were affected by the natural convection, the effect of which could be further quantified by adding a constant into the growth rule proposed by Jackson and Hunt [Jackson and Hunt, Trans. Metall. Soc. AIME 236, 1129 (1966)].

Investigation of the interface characteristics of Y2O3/GaAs under biaxial strain, triaxial strain, and non-strain conditions

NASA Astrophysics Data System (ADS)

Shi, Li-Bin; Liu, Xu-Yang; Dong, Hai-Kuan

2016-09-01

We investigate the interface behaviors of Y2O3/GaAs under biaxial strain, triaxial strain, and non-strain conditions. This study is performed by first principles calculations based on density functional theory (DFT). First of all, the biaxial strain is realized by changing the lattice constants in ab plane. Averaged electrostatic potential (AEP) is aligned by establishing Y2O3 and GaAs (110) surfaces. The band offsets of Y2O3/GaAs interface under biaxial strain are investigated by generalized gradient approximation and Heyd-Scuseria-Ernzerhof (HSE) functionals. The interface under biaxial strain is suitable for the design of metal oxide semiconductor (MOS) devices because the valence band offsets (VBO) and conduction band offsets (CBO) are larger than 1 eV. Second, the triaxial strain is applied to Y2O3/GaAs interface by synchronously changing the lattice constants in a, b, and c axis. The band gaps of Y2O3 and GaAs under triaxial strain are investigated by HSE functional. We compare the VBO and CBO under triaxial strain with those under biaxial strain. Third, in the absence of lattice strain, the formation energies, charge state switching levels, and migration barriers of native defects in Y2O3 are assessed. We investigate how they will affect the MOS device performance. It is found that VO+2 and Oi-2 play a very dangerous role in MOS devices. Finally, a direct tunneling leakage current model is established. The model is used to analyze current and voltage characteristics of the metal/Y2O3/GaAs.

Decay constants $$f_B$$ and $$f_{B_s}$$ and quark masses $$m_b$$ and $$m_c$$ from HISQ simulations

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

Komijani, J.; et al.

2016-11-22

We present a progress report on our calculation of the decay constantsmore » $$f_B$$ and $$f_{B_s}$$ from lattice-QCD simulations with highly-improved staggered quarks. Simulations are carried out with several heavy valence-quark masses on $(2+1+1)$-flavor ensembles that include charm sea quarks. We include data at six lattice spacings and several light sea-quark masses, including an approximately physical-mass ensemble at all but the smallest lattice spacing, 0.03 fm. This range of parameters provides excellent control of the continuum extrapolation to zero lattice spacing and of heavy-quark discretization errors. Finally, using the heavy-quark effective theory expansion we present a method of extracting from the same correlation functions the charm- and bottom-quark masses as well as some low-energy constants appearing in the heavy-quark expansion.« less

Bs and Ds decay constants in three-flavor lattice QCD.

PubMed

Wingate, Matthew; Davies, Christine T H; Gray, Alan; Lepage, G Peter; Shigemitsu, Junko

2004-04-23

Capitalizing on recent advances in lattice QCD, we present a calculation of the leptonic decay constants f(B(s)) and f(D(s)) that includes effects of one strange sea quark and two light sea quarks via an improved staggered action. By shedding the quenched approximation and the associated lattice scale uncertainty, lattice QCD greatly increases its predictive power. Nonrelativistic QCD is used to simulate heavy quarks with masses between 1.5m(c) and m(b). We arrive at the following results: f(B(s))=260+/-7+/-26+/-8+/-5 and f(D(s))=290+/-20+/-29+/-29+/-6 MeV. The first quoted error is the statistical uncertainty, and the rest estimate the sizes of higher order terms neglected in this calculation. All of these uncertainties are systematically improvable by including another order in the weak coupling expansion, the nonrelativistic expansion, or the Symanzik improvement program.

Lattice dynamics and lattice thermal conductivity of thorium dicarbide

NASA Astrophysics Data System (ADS)

Liao, Zongmeng; Huai, Ping; Qiu, Wujie; Ke, Xuezhi; Zhang, Wenqing; Zhu, Zhiyuan

2014-11-01

The elastic and thermodynamic properties of ThC2 with a monoclinic symmetry have been studied by means of density functional theory and direct force-constant method. The calculated properties including the thermal expansion, the heat capacity and the elastic constants are in a good agreement with experiment. Our results show that the vibrational property of the C2 dimer in ThC2 is similar to that of a free standing C2 dimer. This indicates that the C2 dimer in ThC2 is not strongly bonded to Th atoms. The lattice thermal conductivity for ThC2 was calculated by means of the Debye-Callaway model. As a comparison, the conductivity of ThC was also calculated. Our results show that the ThC and ThC2 contributions of the lattice thermal conductivity to the total conductivity are 29% and 17%, respectively.

Hybrid bandgap engineering for super-hetero-epitaxial semiconductor materials, and products thereof

NASA Technical Reports Server (NTRS)

Park, Yeonjoon (Inventor); Choi, Sang H. (Inventor); King, Glen C. (Inventor); Elliott, James R. (Inventor)

2012-01-01

"Super-hetero-epitaxial" combinations comprise epitaxial growth of one material on a different material with different crystal structure. Compatible crystal structures may be identified using a "Tri-Unity" system. New bandgap engineering diagrams are provided for each class of combination, based on determination of hybrid lattice constants for the constituent materials in accordance with lattice-matching equations. Using known bandgap figures for previously tested materials, new materials with lattice constants that match desired substrates and have the desired bandgap properties may be formulated by reference to the diagrams and lattice matching equations. In one embodiment, this analysis makes it possible to formulate new super-hetero-epitaxial semiconductor systems, such as systems based on group IV alloys on c-plane LaF.sub.3; group IV alloys on c-plane langasite; Group III-V alloys on c-plane langasite; and group II-VI alloys on c-plane sapphire.

Effect of anharmonicity on the phonon density of states and specific heat of a monoatomic, one-dimensional crystal lattice

NASA Astrophysics Data System (ADS)

Mukherjee, Krishnendu; Hossain, S. Minhaz

2008-12-01

We analyze the lattice equation of motion involving terms up to third order in lattice displacement. The phenomenological arguments suggest that the force constant D1 of the quadratic term must always be positive and the force constant B1 of the cubic term may take either positive or negative value. The criterion for stability of the lattice provides constraint on the relative magnitudes of the three force constants. We solve the equation of motion using root mean-square spatial fluctuation approximation and obtain the seminonperturbative dispersion relation both for positive and negative B1 . The nature of phonon density of states curves for positive B1 show some close resemblance with the experimental observations. At very low temperature, the specific heat of this system to leading order in large positive B1 varies as square root of temperature and it obeys Debye’s T law in one dimension for small negative B1 . At very high temperature, the specific heat may fall below or above its classical value depending on the relative magnitudes of B1 and D1 for B1>0 and it always falls above its classical value for B1<0 . The lattice model with positive B1 emerges as a good candidate for description of a monoatomic crystal.

Ultrafast electronic relaxation in superheated bismuth

NASA Astrophysics Data System (ADS)

Gamaly, E. G.; Rode, A. V.

2013-01-01

Interaction of moving electrons with vibrating ions in the lattice forms the basis for many physical properties from electrical resistivity and electronic heat capacity to superconductivity. In ultrafast laser interaction with matter the electrons are heated much faster than the electron-ion energy equilibration, leading to a two-temperature state with electron temperature far above that of the lattice. The rate of temperature equilibration is governed by the strength of electron-phonon energy coupling, which is conventionally described by a coupling constant, neglecting the dependence on the electron and lattice temperature. The application of this constant to the observations of fast relaxation rate led to a controversial notion of ‘ultra-fast non-thermal melting’ under extreme electronic excitation. Here we provide theoretical grounds for a strong dependence of the electron-phonon relaxation time on the lattice temperature. We show, by taking proper account of temperature dependence, that the heating and restructuring of the lattice occurs much faster than were predicted on the assumption of a constant, temperature independent energy coupling. We applied the temperature-dependent momentum and energy transfer time to experiments on fs-laser excited bismuth to demonstrate that all the observed ultra-fast transformations of the transient state of bismuth are purely thermal in nature. The developed theory, when applied to ultrafast experiments on bismuth, provides interpretation of the whole variety of transient phase relaxation without the non-thermal melting conjecture.

Lattice QCD at the physical point meets S U (2 ) chiral perturbation theory

NASA Astrophysics Data System (ADS)

Dürr, Stephan; Fodor, Zoltán; Hoelbling, Christian; Krieg, Stefan; Kurth, Thorsten; Lellouch, Laurent; Lippert, Thomas; Malak, Rehan; Métivet, Thibaut; Portelli, Antonin; Sastre, Alfonso; Szabó, Kálmán; Budapest-Marseille-Wuppertal Collaboration

2014-12-01

We perform a detailed, fully correlated study of the chiral behavior of the pion mass and decay constant, based on 2 +1 flavor lattice QCD simulations. These calculations are implemented using tree-level, O (a )-improved Wilson fermions, at four values of the lattice spacing down to 0.054 fm and all the way down to below the physical value of the pion mass. They allow a sharp comparison with the predictions of S U (2 ) chiral perturbation theory (χ PT ) and a determination of some of its low energy constants. In particular, we systematically explore the range of applicability of next-to-leading order (NLO) S U (2 ) χ PT in two different expansions: the first in quark mass (x expansion), and the second in pion mass (ξ expansion). We find that these expansions begin showing signs of failure for Mπ≳300 MeV , for the typical percent-level precision of our Nf=2 +1 lattice results. We further determine the LO low energy constants (LECs), F =88.0 ±1.3 ±0.2 and BMS ¯(2 GeV )=2.61 (6 )(1 ) GeV , and the related quark condensate, ΣMS ¯(2 GeV )=(272 ±4 ±1 MeV )3 , as well as the NLO ones, ℓ¯3=2.6 (5 )(3 ) and ℓ¯4=3.7 (4 )(2 ), with fully controlled uncertainties. We also explore the next-to-next-to-leading order (NNLO) expansions and the values of NNLO LECs. In addition, we show that the lattice results favor the presence of chiral logarithms. We further demonstrate how the absence of lattice results with pion masses below 200 MeV can lead to misleading results and conclusions. Our calculations allow a fully controlled, ab initio determination of the pion decay constant with a total 1% error, which is in excellent agreement with experiment.

Epitaxial Growth of Rhenium with Sputtering

DTIC Science & Technology

2016-05-06

corresponds to two atomic Re layers , considering that the c-axis lattice constant of the tri- atomic layered hcp Re unit cell is ~4.5 Å. Frequently, two...Å) corresponds to two Re atomic layers since the c-axis lattice constant of hcp Re, which is composed of three Re atomic layers , is ~4.5 Å...The growth starts in a three dimensional mode but transforms into two dimensional mode as the film gets thicker. With a thin (~2 nm) seed layer

Cohesive Energy-Lattice Constant and Bulk Modulus-Lattice Constant Relationships: Alkali Halides, Ag Halides, Tl Halides

NASA Technical Reports Server (NTRS)

Schlosser, Herbert

1992-01-01

In this note we present two expressions relating the cohesive energy, E(sub coh), and the zero pressure isothermal bulk modulus, B(sub 0), of the alkali halides. Ag halides and TI halides, with the nearest neighbor distances, d(sub nn). First, we show that the product E(sub coh)d(sub 0) within families of halide crystals with common crystal structure is to a good approximation constant, with maximum rms deviation of plus or minus 2%. Secondly, we demonstrate that within families of halide crystals with a common cation and common crystal structure the product B(sub 0)d(sup 3.5)(sub nn) is a good approximation constant, with maximum rms deviation of plus or minus 1.36%.

Two-dimensional Ising model on random lattices with constant coordination number

NASA Astrophysics Data System (ADS)

Schrauth, Manuel; Richter, Julian A. J.; Portela, Jefferson S. E.

2018-02-01

We study the two-dimensional Ising model on networks with quenched topological (connectivity) disorder. In particular, we construct random lattices of constant coordination number and perform large-scale Monte Carlo simulations in order to obtain critical exponents using finite-size scaling relations. We find disorder-dependent effective critical exponents, similar to diluted models, showing thus no clear universal behavior. Considering the very recent results for the two-dimensional Ising model on proximity graphs and the coordination number correlation analysis suggested by Barghathi and Vojta [Phys. Rev. Lett. 113, 120602 (2014), 10.1103/PhysRevLett.113.120602], our results indicate that the planarity and connectedness of the lattice play an important role on deciding whether the phase transition is stable against quenched topological disorder.

Non-perturbative determination of cV, ZV and ZS/ZP in Nf = 3 lattice QCD

NASA Astrophysics Data System (ADS)

Heitger, Jochen; Joswig, Fabian; Vladikas, Anastassios; Wittemeier, Christian

2018-03-01

We report on non-perturbative computations of the improvement coefficient cV and the renormalization factor ZV of the vector current in three-flavour O(a) improved lattice QCD with Wilson quarks and tree-level Symanzik improved gauge action. To reduce finite quark mass effects, our improvement and normalization conditions exploit massive chiral Ward identities formulated in the Schrödinger functional setup, which also allow deriving a new method to extract the ratio ZS/ZP of scalar to pseudoscalar renormalization constants. We present preliminary results of a numerical evaluation of ZV and cV along a line of constant physics with gauge couplings corresponding to lattice spacings of about 0:09 fm and below, relevant for phenomenological applications.

Off-axis silicon carbide substrates

DOEpatents

Edgar, James; Dudley, Michael; Kuball, Martin; Zhang, Yi; Wang, Guan; Chen, Hui; Zhang, Yu

2014-09-02

A method of epitaxial growth of a material on a crystalline substrate includes selecting a substrate having a crystal plane that includes a plurality of terraces with step risers that join adjacent terraces. Each terrace of the plurality or terraces presents a lattice constant that substantially matches a lattice constant of the material, and each step riser presents a step height and offset that is consistent with portions of the material nucleating on adjacent terraces being in substantial crystalline match at the step riser. The method also includes preparing a substrate by exposing the crystal plane; and epitaxially growing the material on the substrate such that the portions of the material nucleating on adjacent terraces merge into a single crystal lattice without defects at the step risers.

Polymer photonic crystal slab waveguides

NASA Astrophysics Data System (ADS)

Liguda, C.; Böttger, G.; Kuligk, A.; Blum, R.; Eich, M.; Roth, H.; Kunert, J.; Morgenroth, W.; Elsner, H.; Meyer, H. G.

2001-04-01

We present details of the fabrication, calculations, and transmission measurements for finite two-dimensional (2D) polymer photonic crystal (PC) slab waveguides, which were fabricated from a benzocyclobutene polymer on a low refractive index substrate from Teflon. A square air hole lattice (500 nm lattice constant, 300 nm hole diameter) was realized by electron beam lithography and reactive ion etching. Polarization and wavelength dependent transmission results show TE-like and TM-like stop gaps at 1.3 μm excitation wavelengths and are in good agreement with the calculated data obtained by 2D and three-dimensional finite difference time domain methods. Transmission was suppressed by 15 dB in the center of the TE-like stop gap for a PC length of ten lattice constants.

Field-controlled ultrafast magnetization dynamics in two-dimensional nanoscale ferromagnetic antidot arrays

PubMed Central

De, Anulekha; Mondal, Sucheta; Sahoo, Sourav; Barman, Saswati; Otani, Yoshichika; Mitra, Rajib Kumar

2018-01-01

Ferromagnetic antidot arrays have emerged as a system of tremendous interest due to their interesting spin configuration and dynamics as well as their potential applications in magnetic storage, memory, logic, communications and sensing devices. Here, we report experimental and numerical investigation of ultrafast magnetization dynamics in a new type of antidot lattice in the form of triangular-shaped Ni80Fe20 antidots arranged in a hexagonal array. Time-resolved magneto-optical Kerr effect and micromagnetic simulations have been exploited to study the magnetization precession and spin-wave modes of the antidot lattice with varying lattice constant and in-plane orientation of the bias-magnetic field. A remarkable variation in the spin-wave modes with the orientation of in-plane bias magnetic field is found to be associated with the conversion of extended spin-wave modes to quantized ones and vice versa. The lattice constant also influences this variation in spin-wave spectra and spin-wave mode profiles. These observations are important for potential applications of the antidot lattices with triangular holes in future magnonic and spintronic devices. PMID:29719763

Computer simulation of sputtering induced by swift heavy ions

NASA Astrophysics Data System (ADS)

Kucharczyk, P.; Füngerlings, A.; Weidtmann, B.; Wucher, A.

2018-07-01

New experimental results regarding the mass and charge state distribution of material sputtered under irradiation with swift heavy ions suggest fundamental differences between the ejection mechanisms under electronic and nuclear sputtering conditions. In order to illustrate the difference, computer simulations based on molecular dynamics were performed to model the surface ejection process of atoms and molecules induced by a swift heavy ion track. In a first approach, the track is homogeneously energized by assigning a fixed energy to each atom with randomly oriented direction of motion within a cylinder of a given radius around the projectile ion trace. The remainder of the target crystal is assumed to be at rest, and the resulting lattice dynamics is followed by molecular dynamics. The resulting sputter yield is calculated as a function of track radius and energy and compared to corresponding experimental data in order to find realistic values for the effective deposited lattice energy density. The sputtered material is analyzed with respect to emission angle and energy as well as depth of origin. The results are compared to corresponding data from keV sputter simulations. As a second step of complexity, the homogeneous and monoenergetic lattice energization is replaced by a starting energy distribution described by a local lattice temperature. As a first attempt, the respective temperature is assumed constant within the track, and the results are compared with those obtained from monoenergetic energization with the same average energy per atom.

Study on an antagonist differentiated heated lid driven-cavity enclosing a tube: lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Ma, Xiaoyan; Pellerin, Nicolas; Reggio, Marcelo; Bennacer, Rachid

2017-05-01

The method of lattice-Boltzmann multiple relaxation time (MRT) is commonly applied to study the conversion system consisting in a combination of forced convection and natural convection occurred in a cavity. Moving the top surface horizontally at a fixed speed, while two vertical walls are applied with constant different temperatures, assuming adiabatic case on both bottom and top walls. We consider a "non-cooperating" situation, where dynamics and buoyancy forces counterbalance. The cavity contains a circular cylinder placed at various positions. Boundary conditions for velocity and temperature have been applied to handle the non-Cartesian boundary of the cylinder. In lattice Boltzmann methods we adopt the double distribution model for calculating both the thermal and hydrodynamic fields. The D2Q5 and D2Q9 lattice are chosen to perform the simulations for a wide range of Reynolds and Rayleigh numbers. By calculating the average Nusselt number, we also investigated the influence of different obstacle positions on characteristics of flow and heat transfer. The results show the influence of the obstacle position on the dimensionless numbers, so as to effect the heat transfer behaviors inside the cavity. It is also indicates that the governing parameters are also related to driven power for the upper surface sliding. Contribution to the topical issue "Materials for Energy harvesting, conversion and storage II (ICOME 2016)", edited by Jean-Michel Nunzi, Rachid Bennacer and Mohammed El Ganaoui

Waveguide apparatuses and methods

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

Spencer, James E.

2016-05-10

Optical fiber waveguides and related approaches are implemented to facilitate communication. As may be implemented in accordance with one or more embodiments, a waveguide has a substrate including a lattice structure having a plurality of lattice regions with a dielectric constant that is different than that of the substrate, a defect in the lattice, and one or more deviations from the lattice. The defect acts with trapped transverse modes (e.g., magnetic and/or electric modes) and facilitates wave propagation along a longitudinal direction while confining the wave transversely. The deviation(s) from the lattice produces additional modes and/or coupling effects.

Quantification of local strain distributions in nanoscale strained SiGe FinFET structures

NASA Astrophysics Data System (ADS)

Mochizuki, Shogo; Murray, Conal E.; Madan, Anita; Pinto, Teresa; Wang, Yun-Yu; Li, Juntao; Weng, Weihao; Jagannathan, Hemanth; Imai, Yasuhiko; Kimura, Shigeru; Takeuchi, Shotaro; Sakai, Akira

2017-10-01

Strain within nanoscale strained SiGe FinFET structures has been investigated using a combination of X-ray diffraction and transmission electron microscopy-based nanobeam diffraction (NBD) techniques to reveal the evolution of the stress state within the FinFETs. Reciprocal space maps collected using high-resolution X-ray diffraction exhibited distinct features corresponding to the SiGe fin width, pitch, and lattice deformation and were analyzed to quantify the state of stress within the fins. Although the majority of the SiGe fin volume exhibited a uniaxial stress state due to elastic relaxation of the transverse in-plane stress, NBD measurements confirmed a small interaction region near the SOI interface that is mechanically constrained by the underlying substrate. We have quantitatively characterized the evolution of the fin stress state from biaxial to uniaxial as a function of fin aspect ratio and Ge fraction and confirmed that the fins obey elastic deformation based on a model that depends on the relative difference between the equilibrium Si and SiGe lattice constants and relative fraction of in-plane stress transverse to the SiGe fins. Spatially resolved, nanobeam X-ray diffraction measurements conducted near the SiGe fin edge indicate the presence of additional elastic relaxation from a uniaxial stress state to a fully relaxed state at the fin edge. Mapping of the lattice deformation within 500 nm of this fin edge by NBD revealed large gradients, particularly at the top corner of the fin. The values of the volume averaged lattice deformation obtained by nanoXRD and NBD are qualitatively consistent. Furthermore, the modulation of strain at the fin edge obtained by quantitative analysis of the nanoXRD results agrees with the lattice deformation profile obtained by NBD.

Dispersion and thermal properties of lithium aluminum silicate glasses doped with Cr3+ ions

NASA Astrophysics Data System (ADS)

El-Diasty, Fouad; Abdel-Baki, Manal; Abdel Wahab, Fathy A.; Darwish, Hussein

2006-10-01

A series of new lithium aluminum silicate (LAS) glass systems doped with chromium ion is prepared. The reflectance and transmittance of the glass slabs are recorded. By means of an iteration procedure, the glass refractive index n and the extinction coefficient k and their dispersions are obtained. Across a wide spectral range of 0.2-1.6 μm, the dispersion curves are used to determine the atomic and quantum constants of the prepared glasses. These findings provide the average oscillator wavelength, the average oscillator strength, oscillator energy, dispersion energy, lattice energy, and material dispersion of the glass materials to be calculated. For optical waveguide applications, the wavelength for zero material dispersion is obtained. Dilatometric measurements are performed and the thermal expansion coefficient is calculated to throw some light on the thermo-optical properties of the present glasses correlating them with their structure and the presence of nonbridging oxygen ions.

Method of passivating semiconductor surfaces

DOEpatents

Wanlass, M.W.

1990-06-19

A method is described for passivating Group III-V or II-VI semiconductor compound surfaces. The method includes selecting a passivating material having a lattice constant substantially mismatched to the lattice constant of the semiconductor compound. The passivating material is then grown as an ultrathin layer of passivating material on the surface of the Group III-V or II-VI semiconductor compound. The passivating material is grown to a thickness sufficient to maintain a coherent interface between the ultrathin passivating material and the semiconductor compound. In addition, a device formed from such method is also disclosed.

Diffusion in Deterministic Interacting Lattice Systems

NASA Astrophysics Data System (ADS)

Medenjak, Marko; Klobas, Katja; Prosen, Tomaž

2017-09-01

We study reversible deterministic dynamics of classical charged particles on a lattice with hard-core interaction. It is rigorously shown that the system exhibits three types of transport phenomena, ranging from ballistic, through diffusive to insulating. By obtaining an exact expressions for the current time-autocorrelation function we are able to calculate the linear response transport coefficients, such as the diffusion constant and the Drude weight. Additionally, we calculate the long-time charge profile after an inhomogeneous quench and obtain diffusive profilewith the Green-Kubo diffusion constant. Exact analytical results are corroborated by Monte Carlo simulations.

Deposition and characterization of ZnS/Si heterojunctions produced by vacuum evaporation

NASA Technical Reports Server (NTRS)

Landis, Geoffrey A.; Loferski, Joseph J.; Beaulieu, Roland

1988-01-01

Isotype heterojunctions of ZnS (lattice constant 5.41 A) were grown on silicon (lattice constant 5.43 A) p-n junctions to form a minority-carrier mirror. The deposition process was vacuum evaporation from a ZnS powder source onto a heated (450 C) substrate. Both planar (100) and textured (111) surfaces were used. A reduction of the minority-carrier recombination at the surface was seen from increased short-wavelength quantum response and increased illuminated open-circuit voltage. The minority-carrier diffusion length was not degraded by the process.

Method of passivating semiconductor surfaces

DOEpatents

Wanlass, Mark W.

1990-01-01

A method of passivating Group III-V or II-VI semiconductor compound surfaces. The method includes selecting a passivating material having a lattice constant substantially mismatched to the lattice constant of the semiconductor compound. The passivating material is then grown as an ultrathin layer of passivating material on the surface of the Group III-V or II-VI semiconductor compound. The passivating material is grown to a thickness sufficient to maintain a coherent interface between the ultrathin passivating material and the semiconductor compound. In addition, a device formed from such method is also disclosed.

An NMR thermometer for cryogenic magic-angle spinning NMR: The spin-lattice relaxation of 127I in cesium iodide

NASA Astrophysics Data System (ADS)

Sarkar, Riddhiman; Concistrè, Maria; Johannessen, Ole G.; Beckett, Peter; Denning, Mark; Carravetta, Marina; al-Mosawi, Maitham; Beduz, Carlo; Yang, Yifeng; Levitt, Malcolm H.

2011-10-01

The accurate temperature measurement of solid samples under magic-angle spinning (MAS) is difficult in the cryogenic regime. It has been demonstrated by Thurber et al. (J. Magn. Reson., 196 (2009) 84-87) [10] that the temperature dependent spin-lattice relaxation time constant of 79Br in KBr powder can be useful for measuring sample temperature under MAS over a wide temperature range (20-296 K). However the value of T1 exceeds 3 min at temperatures below 20 K, which is inconveniently long. In this communication, we show that the spin-lattice relaxation time constant of 127I in CsI powder can be used to accurately measure sample temperature under MAS within a reasonable experimental time down to 10 K.

Graphene-Mesoporous Si Nanocomposite as a Compliant Substrate for Heteroepitaxy.

PubMed

Boucherif, Abderrahim Rahim; Boucherif, Abderraouf; Kolhatkar, Gitanjali; Ruediger, Andreas; Arès, Richard

2017-05-01

The ultimate performance of a solid state device is limited by the restricted number of crystalline substrates that are available for epitaxial growth. As a result, only a small fraction of semiconductors are usable. This study describes a novel concept for a tunable compliant substrate for epitaxy, based on a graphene-porous silicon nanocomposite, which extends the range of available lattice constants for epitaxial semiconductor alloys. The presence of graphene and its effect on the strain of the porous layer lattice parameter are discussed in detail and new remarkable properties are demonstrated. These include thermal stability up to 900 °C, lattice tuning up to 0.9 % mismatch, and compliance under stress for virtual substrate thicknesses of several micrometers. A theoretical model is proposed to define the compliant substrate design rules. These advances lay the foundation for the fabrication of a compliant substrate that could unlock the lattice constant restrictions for defect-free new epitaxial semiconductor alloys and devices. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Beyond Clausius-Mossotti - Wave propagation on a polarizable point lattice and the discrete dipole approximation. [electromagnetic scattering and absorption by interstellar grains

NASA Technical Reports Server (NTRS)

Draine, B. T.; Goodman, Jeremy

1993-01-01

We derive the dispersion relation for electromagnetic waves propagating on a lattice of polarizable points. From this dispersion relation we obtain a prescription for choosing dipole polarizabilities so that an infinite lattice with finite lattice spacing will mimic a continuum with dielectric constant. The discrete dipole approximation is used to calculate scattering and absorption by a finite target by replacing the target with an array of point dipoles. We compare different prescriptions for determining the dipole polarizabilities. We show that the most accurate results are obtained when the lattice dispersion relation is used to set the polarizabilities.

Density Functional Calculations for the Neutron Star Matter at Subnormal Density

NASA Astrophysics Data System (ADS)

Kashiwaba, Yu; Nakatsukasa, Takashi

The pasta phases of nuclear matter, whose existence is suggested at low density, may influence observable properties of neutron stars. In order to investigate properties of the neutron star matter, we calculate self-consistent solutions for the ground states of slab-like phase using the microscopic density functional theory with Bloch wave functions. The calculations are performed at each point of fixed average density and proton fraction (\\bar{ρ },Yp), varying the lattice constant of the unit cell. For small Yp values, the dripped neutrons emerge in the ground state, while the protons constitute the slab (crystallized) structure. The shell effect of protons affects the thickness of the slab nuclei.

In-plane elastic properties of auxetic multilattices

NASA Astrophysics Data System (ADS)

Berinskii, Igor E.

2018-07-01

Numerous studies proposed the possible use of auxetic periodic structures in engineering applications. The regular cellular structures with several nodes in a unit cell of the lattice are referred to as multilattices. In this work, a homogenization procedure was applied to three types of plane multilattices: conventional and re-entrant honeycombs (REH), double arrowheads, and semi REH constructed from elastic ribs. It was shown, that for all considered lattices the components of effective tensors of elasticity can be obtained in an explicit way in the frames of the same approach taking stretching, bending and shear of the ribs into account. As a result, equivalent elastic in-plane properties were found analytically as the functions of geometrical parameters of the lattices and the elastic parameters of the ribs. The estimation of the limits for the elastic properties was also performed. It was investigated how the condition of constant density changes the dependence of the elastic constants on the angles between the nodes. Also, different lattices were investigated at the same reference density taken equal to the density of the honeycomb lattice. The most typical cases from the practical point of view were considered and the corresponding elastic parameters were calculated for them.

Charmed Hadron Spectrum and Interactions

NASA Astrophysics Data System (ADS)

Liu, Liuming

Studying hadrons containing heavy quarks in lattice QCD is challenging mainly due to finite lattice spacing effects. To control the discretization errors, mQa is required to be much less than 1, where mQ is the quark mass and a is the lattice spacing. For currently accessible lattice spacings, the charm quark mass doesn't satisfy this requirement. One approach to simulate heavy quarks on the lattice is non-relativestic QCD, which treats heavy quark as a static source and expand the lattice quark action in powers of 1mQa . Unfortunately, the charm quark is not heavy enough to justify this expansion. An other is Heavy Quark Effective Theory (HQET) matched on QCD. Non-relativestic QCD and HQET are mainly used for bottom quark. Relativistic heavy-quark action, which incorporates both small mass and large mass formulations, is better suited to study the charm quark sector. The discretization errors can be reduced systematically following Symanzik improvement. In this work, we use the relativistic heavy quark action to study the charmed hadron spectrum and interactions in full lattice QCD. For the light quarks we use domain-wall fermions in the valence sector and improved Kogut-Susskind sea quarks. The parameters in the heavy quark action are tuned to reduce lattice artifacts and match the charm quark mass and the action is tested by calculating the low-lying charmonium spectrum. We compute the masses of the spin-1/2 singly and doubly charmed baryons. For the singly charmed baryons, our results are in good agreement with experiment within our systematics. For the doubly charmed baryon xicc we find the isospin-averaged mass to be MXcc = 3665 +/- 17 +/- 14+0-78 MeV; the three given uncertainties are statistical, systematic and an estimate of lattice discretization errors, respectively. In addition, we predict the mass splitting of the (isospin-averaged) spin-1/2 O cc with the xicc to be MWcc-MXcc = 98 +/- 9 +/- 22 +/- 13 MeV (in this mass splitting, the leading discretization errors are also suppressed by SU(3) symmetry). Combining this splitting with our determination of MXcc leads to our prediction of the spin-1/2 Occ mass, MWcc = 3763 +/- 19 +/- 26+13-79 MeV. We calculate the scattering lengths of the charmed mesons with the light pseudoscalar mesons. The calculation is performed for four different light quark masses and extrapolated to the physical point using chiral perturbation formulas to next-to-next-to-leading order. The low energy constants are determined and used to make predictions. We find relatively strong attractive interaction in DK channels, which is closely related to the structure of DsJ(2317) state. The scattering of charmonium with light hadrons is also studied. Particularly, we find very weak attractive interaction between J/Psi and nucleon, in this channel the dominate interaction is attractive gluonic van der Walls and it could lead to molecular-like bound states.

Si Lattice, Avogadro Constant, and X- and Gamma-Ray Measurements: Contributions by R.D. Deslattes

NASA Astrophysics Data System (ADS)

Kessler, Jr.

2002-04-01

The achievement of x-ray interferometry in 1965 opened the possibility of more accurately measuring the lattice spacing of a diffraction crystal on a scale directly tied to the SI system of units. The road from the possible to reality required moving objects and measuring translations with sub-atomic accuracy. The improved crystal lattice spacing determinations had a significant impact on two fundamental measurement areas: 1) the amount of substance (the mole and the associated Avogadro Constant), and 2) short wavelengths (the x- and gamma-ray regions). Progress in both areas required additional metrological advances: density and isotopic abundance measurements are needed for the Avogadro constant and small angle measurements are required for the determination of short wavelengths. The x- and gamma-ray measurements have led to more accurate wavelength standards and neutron binding energy measurements that connect gamma-ray measurements to precision atomic mass measurements, particularly the neutron mass. Richard D. Deslattes devoted much of his scientific career to this measurement program. His outstanding contributions and insights will be reviewed.

Epitaxial growth and magnetic properties of Fe4-xMnxN thin films grown on MgO(0 0 1) substrates by molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Anzai, Akihito; Takata, Fumiya; Gushi, Toshiki; Toko, Kaoru; Suemasu, Takashi

2018-05-01

Epitaxial Fe4-xMnxN (x = 0, 1, 2, 3, and 4) thin films were successfully grown on MgO(0 0 1) single-crystal substrates by molecular beam epitaxy, and their crystalline qualities and magnetic properties were investigated. It was found that the lattice constants of Fe4-xMnxN obtained from X-ray diffraction measurement increased with the Mn content. The ratio of the perpendicular lattice constant c to the in-plane lattice constant a of Fe4-xMnxN was found to be about 0.99 at x ⩾ 2. The magnetic properties evaluated using a vibrating sample magnetometer at room temperature revealed that all of the Fe4-xMnxN films exhibited ferromagnetic behavior regardless of the value of x. In addition, the saturation magnetization decreased non-linearly as the Mn content increased. Finally, FeMn3N and Mn4N exhibited perpendicular anisotropy and their uniaxial magnetic anisotropy energies were 2.2 × 105 and 7.5 × 105 erg/cm3, respectively.

Lattice dynamics in magnetic superelastic Ni-Mn-In alloys. Neutron scattering and ultrasonic experiments

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

Moya, Xavier; Gonzalez-Alonso, David; Manosa, Lluis

2009-01-01

Neutron scattering and ultrasonic methods have been used to study the lattice dynamics of two single crystals of Ni-Mn-In Heusler alloys close to Ni50Mn34In16 magnetic superelastic composition. The paper reports the experimental determination of the low-lying phonon dispersion curves and the elastic constants for this alloy system. We found that the frequencies of the TA2 branch are relatively low and it exhibits a small dip anomaly at a wave number n= 1/3, which softens with decreasing temperature. Associated with the softening of this phonon, we also observed the softening of the shear elastic constant C0 = (C11 C12)=2. Both temperaturemore » softenings are typical for bcc based solids which undergo martensitic transformations and re ect the dynamical instability of the cubic lattice against shearing of f110g planes along h1 10i directions. Additionally, we measured low-lying phonon dispersion branches and elastic constants in applied magnetic fields aimed to characterize the magnetoelastic coupling.« less

Semiflexible macromolecules in quasi-one-dimensional confinement: Discrete versus continuous bond angles.

PubMed

Huang, Aiqun; Hsu, Hsiao-Ping; Bhattacharya, Aniket; Binder, Kurt

2015-12-28

The conformations of semiflexible polymers in two dimensions confined in a strip of width D are studied by computer simulations, investigating two different models for the mechanism by which chain stiffness is realized. One model (studied by molecular dynamics) is a bead-spring model in the continuum, where stiffness is controlled by a bond angle potential allowing for arbitrary bond angles. The other model (studied by Monte Carlo) is a self-avoiding walk chain on the square lattice, where only discrete bond angles (0° and ±90°) are possible, and the bond angle potential then controls the density of kinks along the chain contour. The first model is a crude description of DNA-like biopolymers, while the second model (roughly) describes synthetic polymers like alkane chains. It is first demonstrated that in the bulk the crossover from rods to self-avoiding walks for both models is very similar, when one studies average chain linear dimensions, transverse fluctuations, etc., despite their differences in local conformations. However, in quasi-one-dimensional confinement two significant differences between both models occur: (i) The persistence length (extracted from the average cosine of the bond angle) gets renormalized for the lattice model when D gets less than the bulk persistence length, while in the continuum model it stays unchanged. (ii) The monomer density near the repulsive walls for semiflexible polymers is compatible with a power law predicted for the Kratky-Porod model in the case of the bead-spring model, while for the lattice case it tends to a nonzero constant across the strip. However, for the density of chain ends, such a constant behavior seems to occur for both models, unlike the power law observed for flexible polymers. In the regime where the bulk persistence length ℓp is comparable to D, hairpin conformations are detected, and the chain linear dimensions are discussed in terms of a crossover from the Daoud/De Gennes "string of blobs"-picture to the flexible rod picture when D decreases and/or the chain stiffness increases. Introducing a suitable further coarse-graining of the chain contours of the continuum model, direct estimates for the deflection length and its distribution could be obtained.

Lattice quantum gravity and asymptotic safety

NASA Astrophysics Data System (ADS)

Laiho, J.; Bassler, S.; Coumbe, D.; Du, D.; Neelakanta, J. T.

2017-09-01

We study the nonperturbative formulation of quantum gravity defined via Euclidean dynamical triangulations (EDT) in an attempt to make contact with Weinberg's asymptotic safety scenario. We find that a fine-tuning is necessary in order to recover semiclassical behavior. Such a fine-tuning is generally associated with the breaking of a target symmetry by the lattice regulator; in this case we argue that the target symmetry is the general coordinate invariance of the theory. After introducing and fine-tuning a nontrivial local measure term, we find no barrier to taking a continuum limit, and we find evidence that four-dimensional, semiclassical geometries are recovered at long distance scales in the continuum limit. We also find that the spectral dimension at short distance scales is consistent with 3 /2 , a value that could resolve the tension between asymptotic safety and the holographic entropy scaling of black holes. We argue that the number of relevant couplings in the continuum theory is one, once symmetry breaking by the lattice regulator is accounted for. Such a theory is maximally predictive, with no adjustable parameters. The cosmological constant in Planck units is the only relevant parameter, which serves to set the lattice scale. The cosmological constant in Planck units is of order 1 in the ultraviolet and undergoes renormalization group running to small values in the infrared. If these findings hold up under further scrutiny, the lattice may provide a nonperturbative definition of a renormalizable quantum field theory of general relativity with no adjustable parameters and a cosmological constant that is naturally small in the infrared.

Δ(1232) axial charge and form factors from lattice QCD.

PubMed

Alexandrou, Constantia; Gregory, Eric B; Korzec, Tomasz; Koutsou, Giannis; Negele, John W; Sato, Toru; Tsapalis, Antonios

2011-09-30

We present the first calculation on the Δ axial vector and pseudoscalar form factors using lattice QCD. Two Goldberger-Treiman relations are derived and examined. A combined chiral fit is performed to the nucleon axial charge, N to Δ axial transition coupling constant and Δ axial charge.

Crystallographic Determination of Molecular Parameters for K2SiF6: A Physical Chemistry Laboratory Experiment.

ERIC Educational Resources Information Center

Loehlin, James H.; Norton, Alexandra P.

1988-01-01

Describes a crystallography experiment using both diffraction-angle and diffraction-intensity information to determine the lattice constant and a lattice independent molecular parameter, while still employing standard X-ray powder diffraction techniques. Details the method, experimental details, and analysis for this activity. (CW)

Structural and magnetic properties of Ni0.8M0.2Fe2O4 (M = Cu, Co) nano-crystalline ferrites

NASA Astrophysics Data System (ADS)

Vijaya Babu, K.; Satyanarayana, G.; Sailaja, B.; Santosh Kumar, G. V.; Jalaiah, K.; Ravi, M.

2018-06-01

Nano-crystalline nickel ferrites are interesting materials due to their large physical and magnetic properties. In the present work, two kinds of spinel ferrites Ni0.8M0.2Fe2O4 (M = Cu, Co) are synthesized by using sol-gel auto-combustion method and the results are compared with NiFe2O4. The structural properties of synthesized ferrites are determined by using X-ray powder diffraction; scanning electron microscope and Fourier transform infrared spectroscopy. The cation distribution obtained from X-ray diffraction show that cobalt/copper occupies only tetrahedral site in spinel lattice. The lattice constant increases with the substitution of cobalt/copper. The structural parameters like bond lengths, tetrahedral and octahedral edges have been varied with the substitution. The microstructural study is carried out by using SEM technique and the average grain size is increased with nickel ferrite. The initial permeability (μi) is improving with the substitution. The observed g-value from ESR is approximately equal to standard value.

Legless locomotion in lattices

NASA Astrophysics Data System (ADS)

Schiebel, Perrin; Goldman, Daniel I.

2014-11-01

Little is known about interactions between an animal body and complex terrestrial terrain like sand and boulders during legless, undulatory travel (e.g. snake locomotion). We study the locomotor performance of Mojave shovel-nosed snakes (Chionactisoccipitalis , ~ 35 cm long) using a simplified model of heterogeneous terrain: symmetric lattices of obstacles. To quantify performance we measure mean forward speed and slip angle, βs, defined as the angle between the instantaneous velocity and tangent vectors at each point on the body. We find that below a critical peg density the presence of granular media results in high speed (~ 60 cm/s), low average slip (βs ~6°) snake performance as compared to movement in the same peg densities on hard ground (~ 25 cm/s and βs ~15°). Above this peg density, performance on granular and hard substrates converges. Speed on granular media decreases with increasing peg density to that of the speed on hard ground, while speed on hard ground remains constant. Conversely, βs on hard ground trends toward that on granular media as obstacle density increases.

Coloration strategies in peacock feathers

PubMed Central

Zi, Jian; Yu, Xindi; Li, Yizhou; Hu, Xinhua; Xu, Chun; Wang, Xingjun; Liu, Xiaohan; Fu, Rongtang

2003-01-01

We report the mechanism of color production in peacock feathers. We find that the cortex in differently colored barbules, which contains a 2D photonic-crystal structure, is responsible for coloration. Simulations reveal that the photonic-crystal structure possesses a partial photonic bandgap along the direction normal to the cortex surface, for frequencies within which light is strongly reflected. Coloration strategies in peacock feathers are very ingenious and simple: controlling the lattice constant and the number of periods in the photonic-crystal structure. Varying the lattice constant produces diversified colors. The reduction of the number of periods brings additional colors, causing mixed coloration. PMID:14557541

Thermoelectric Properties and Hall Effect of Bi2Te3-xSex Polycrystalline Materials Prepared by a Hot Press Method

NASA Astrophysics Data System (ADS)

Yashima, Isamu; Watanave, Hiroshi; Ogisu, Takayasu; Tsukuda, Ryouma; Sato, Susumu

1998-05-01

Bi2Te3-xSex (0≦x<1) polycrystalline solids are prepared by a hot press method and their thermoelectric properties are studied. The samples show the maximum value of Z = 2.3×10-3 K-1 at x=0.22. The lattice thermal conductivity is smaller than that of a single crystal. The lattice constant and power factor decrease upon increasing the selenium substitution while thermal conductivity decreases for x values up to 0.33 and becomes constant for x values greater than 0.33.

GaAs, AlAs, and AlxGa1-xAs: Material parameters for use in research and device applications

NASA Astrophysics Data System (ADS)

Adachi, Sadao

1985-08-01

The AlxGa1-xAs/GaAs heterostructure system is potentially useful material for high-speed digital, high-frequency microwave, and electro-optic device applications. Even though the basic AlxGa1-xAs/GaAs heterostructure concepts are understood at this time, some practical device parameters in this system have been hampered by a lack of definite knowledge of many material parameters. Recently, Blakemore has presented numerical and graphical information about many of the physical and electronic properties of GaAs [J. S. Blakemore, J. Appl. Phys. 53, R123 (1982)]. The purpose of this review is (i) to obtain and clarify all the various material parameters of AlxGa1-xAs alloy from a systematic point of view, and (ii) to present key properties of the material parameters for a variety of research works and device applications. A complete set of material parameters are considered in this review for GaAs, AlAs, and AlxGa1-xAs alloys. The model used is based on an interpolation scheme and, therefore, necessitates known values of the parameters for the related binaries (GaAs and AlAs). The material parameters and properties considered in the present review can be classified into sixteen groups: (1) lattice constant and crystal density, (2) melting point, (3) thermal expansion coefficient, (4) lattice dynamic properties, (5) lattice thermal properties, (6) electronic-band structure, (7) external perturbation effects on the band-gap energy, (8) effective mass, (9) deformation potential, (10) static and high-frequency dielectric constants, (11) magnetic susceptibility, (12) piezoelectric constant, (13) Fröhlich coupling parameter, (14) electron transport properties, (15) optical properties, and (16) photoelastic properties. Of particular interest is the deviation of material parameters from linearity with respect to the AlAs mole fraction x. Some material parameters, such as lattice constant, crystal density, thermal expansion coefficient, dielectric constant, and elastic constant, obey Vegard's rule well. Other parameters, e.g., electronic-band energy, lattice vibration (phonon) energy, Debye temperature, and impurity ionization energy, exhibit quadratic dependence upon the AlAs mole fraction. However, some kinds of the material parameters, e.g., lattice thermal conductivity, exhibit very strong nonlinearity with respect to x, which arises from the effects of alloy disorder. It is found that the present model provides generally acceptable parameters in good agreement with the existing experimental data. A detailed discussion is also given of the acceptability of such interpolated parameters from an aspect of solid-state physics. Key properties of the material parameters for use in research work and a variety of AlxGa1-xAs/GaAs device applications are also discussed in detail.

Accurate determinations of alpha(s) from realistic lattice QCD.

PubMed

Mason, Q; Trottier, H D; Davies, C T H; Foley, K; Gray, A; Lepage, G P; Nobes, M; Shigemitsu, J

2005-07-29

We obtain a new value for the QCD coupling constant by combining lattice QCD simulations with experimental data for hadron masses. Our lattice analysis is the first to (1) include vacuum polarization effects from all three light-quark flavors (using MILC configurations), (2) include third-order terms in perturbation theory, (3) systematically estimate fourth and higher-order terms, (4) use an unambiguous lattice spacing, and (5) use an [symbol: see text](a2)-accurate QCD action. We use 28 different (but related) short-distance quantities to obtain alpha((5)/(MS))(M(Z)) = 0.1170(12).

Preparation of c-axis perpendicularly oriented ultra-thin L10-FePt films on MgO and VN underlayers

NASA Astrophysics Data System (ADS)

Futamoto, Masaaki; Shimizu, Tomoki; Ohtake, Mitsuru

2018-05-01

Ultra-thin L10-FePt films of 2 nm average thickness are prepared on (001) oriented MgO and VN underlayers epitaxially grown on base substrate of SrTiO3(001) single crystal. Detailed cross-sectional structures are observed by high-resolution transmission electron microscopy. Continuous L10-FePt(001) thin films with very flat surface are prepared on VN(001) underlayer whereas the films prepared on MgO(001) underlayer consist of isolated L10-FePt(001) crystal islands. Presence of misfit dislocation and lattice bending in L10-FePt material is reducing the effective lattice mismatch with respect to the underlayer to be less than 0.5 %. Formation of very flat and continuous FePt layer on VN underlayer is due to the large surface energy of VN material where de-wetting of FePt material at high temperature annealing process is suppressed under a force balance between the surface and interface energies of FePt and VN materials. An employment of underlayer or substrate material with the lattice constant and the surface energy larger than those of L10-FePt is important for the preparation of very thin FePt epitaxial thin continuous film with the c-axis controlled to be perpendicular to the substrate surface.

Spreading out of perturbations in reversible reaction networks

NASA Astrophysics Data System (ADS)

Maslov, Sergei; Sneppen, Kim; Ispolatov, I.

2007-08-01

Using an example of physical interactions between proteins, we study how a perturbation propagates in the equilibrium of a network of reversible reactions governed by the law of mass action. We introduce a matrix formalism to describe the linear response of all equilibrium concentrations to shifts in total abundances of individual reactants, and reveal its heuristic analogy to the flow of electric current in a network of resistors. Our main conclusion is that, on average, the induced changes in equilibrium concentrations decay exponentially as a function of network distance from the source of perturbation. We analyze how this decay is influenced by such factors as the topology of a network, binding strength, and correlations between concentrations of neighboring nodes. We find that the minimal branching of the network, small values of dissociation constants, and low equilibrium free (unbound) concentrations of reacting substances all decrease the decay constant and thus increase the range of propagation. Exact analytic expressions for the decay constant are obtained for the case of equally strong interactions and uniform as well as oscillating concentrations on the Bethe lattice. Our general findings are illustrated using a real network of protein-protein interactions in baker's yeast with experimentally determined protein concentrations.

Critical frontier of the Potts and percolation models on triangular-type and kagome-type lattices. II. Numerical analysis

NASA Astrophysics Data System (ADS)

Ding, Chengxiang; Fu, Zhe; Guo, Wenan; Wu, F. Y.

2010-06-01

In the preceding paper, one of us (F. Y. Wu) considered the Potts model and bond and site percolation on two general classes of two-dimensional lattices, the triangular-type and kagome-type lattices, and obtained closed-form expressions for the critical frontier with applications to various lattice models. For the triangular-type lattices Wu’s result is exact, and for the kagome-type lattices Wu’s expression is under a homogeneity assumption. The purpose of the present paper is twofold: First, an essential step in Wu’s analysis is the derivation of lattice-dependent constants A,B,C for various lattice models, a process which can be tedious. We present here a derivation of these constants for subnet networks using a computer algorithm. Second, by means of a finite-size scaling analysis based on numerical transfer matrix calculations, we deduce critical properties and critical thresholds of various models and assess the accuracy of the homogeneity assumption. Specifically, we analyze the q -state Potts model and the bond percolation on the 3-12 and kagome-type subnet lattices (n×n):(n×n) , n≤4 , for which the exact solution is not known. Our numerical determination of critical properties such as conformal anomaly and magnetic correlation length verifies that the universality principle holds. To calibrate the accuracy of the finite-size procedure, we apply the same numerical analysis to models for which the exact critical frontiers are known. The comparison of numerical and exact results shows that our numerical values are correct within errors of our finite-size analysis, which correspond to 7 or 8 significant digits. This in turn infers that the homogeneity assumption determines critical frontiers with an accuracy of 5 decimal places or higher. Finally, we also obtained the exact percolation thresholds for site percolation on kagome-type subnet lattices (1×1):(n×n) for 1≤n≤6 .

Hamiltonian lattice field theory: Computer calculations using variational methods

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

Zako, Robert L.

1991-12-03

I develop a variational method for systematic numerical computation of physical quantities -- bound state energies and scattering amplitudes -- in quantum field theory. An infinite-volume, continuum theory is approximated by a theory on a finite spatial lattice, which is amenable to numerical computation. I present an algorithm for computing approximate energy eigenvalues and eigenstates in the lattice theory and for bounding the resulting errors. I also show how to select basis states and choose variational parameters in order to minimize errors. The algorithm is based on the Rayleigh-Ritz principle and Kato`s generalizations of Temple`s formula. The algorithm could bemore » adapted to systems such as atoms and molecules. I show how to compute Green`s functions from energy eigenvalues and eigenstates in the lattice theory, and relate these to physical (renormalized) coupling constants, bound state energies and Green`s functions. Thus one can compute approximate physical quantities in a lattice theory that approximates a quantum field theory with specified physical coupling constants. I discuss the errors in both approximations. In principle, the errors can be made arbitrarily small by increasing the size of the lattice, decreasing the lattice spacing and computing sufficiently long. Unfortunately, I do not understand the infinite-volume and continuum limits well enough to quantify errors due to the lattice approximation. Thus the method is currently incomplete. I apply the method to real scalar field theories using a Fock basis of free particle states. All needed quantities can be calculated efficiently with this basis. The generalization to more complicated theories is straightforward. I describe a computer implementation of the method and present numerical results for simple quantum mechanical systems.« less

Progress Report for the Joint Services Electronic Program for the Period April 1, 1989 through March 31, 1990 (Coordinated Science Laboratory, University of Illinois at Urbana-Champaign)

DTIC Science & Technology

1990-06-30

since the projected ion range is of the order of lattice constants. Thus, we have extended our thermal-dopant incorporation model and have developed...bombardment results in residual lattice damage, which degrades electrical and optical properties. Obviously, at sufficiently high acceleration energies...understand the details of collisional lattice dynamics and ion-induced defect for- mation and annihilation. In addition, the simulations are providing, for

B-meson decay constants from improved lattice nonrelativistic QCD with physical u, d, s, and c quarks.

PubMed

Dowdall, R J; Davies, C T H; Horgan, R R; Monahan, C J; Shigemitsu, J

2013-05-31

We present the first lattice QCD calculation of the decay constants f(B) and f(B(s)) with physical light quark masses. We use configurations generated by the MILC Collaboration including the effect of u, d, s, and c highly improved staggered quarks in the sea at three lattice spacings and with three u/d quark mass values going down to the physical value. We use improved nonrelativistic QCD (NRQCD) for the valence b quarks. Our results are f(B)=0.186(4) GeV, f(B(s))=0.224(4) GeV, f(B(s))/f(B)=1.205(7), and M(B(s))-M(B)=85(2) MeV, superseding earlier results with NRQCD b quarks. We discuss the implications of our results for the standard model rates for B((s))→μ(+)μ(-) and B→τν.

B -meson decay constants from 2 + 1 -flavor lattice QCD with domain-wall light quarks and relativistic heavy quarks

DOE PAGES

Christ, Norman H.; Flynn, Jonathan M.; Izubuchi, Taku; ...

2015-03-10

We calculate the B-meson decay constants f B, f Bs, and their ratio in unquenched lattice QCD using domain-wall light quarks and relativistic b quarks. We use gauge-field ensembles generated by the RBC and UKQCD collaborations using the domain-wall fermion action and Iwasaki gauge action with three flavors of light dynamical quarks. We analyze data at two lattice spacings of a ≈ 0.11, 0.086 fm with unitary pion masses as light as M π ≈ 290 MeV; this enables us to control the extrapolation to the physical light-quark masses and continuum. For the b quarks we use the anisotropic clovermore » action with the relativistic heavy-quark interpretation, such that discretization errors from the heavy-quark action are of the same size as from the light-quark sector. We renormalize the lattice heavy-light axial-vector current using a mostly nonperturbative method in which we compute the bulk of the matching factor nonperturbatively, with a small correction, that is close to unity, in lattice perturbation theory. We also improve the lattice heavy-light current through O(α sa). We extrapolate our results to the physical light-quark masses and continuum using SU(2) heavy-meson chiral perturbation theory, and provide a complete systematic error budget. We obtain f B0 = 199.5(12.6) MeV, f B+=195.6(14.9) MeV, f Bs=235.4(12.2) MeV, f Bs/f B0=1.197(50), and f Bs/f B+=1.223(71), where the errors are statistical and total systematic added in quadrature. Finally, these results are in good agreement with other published results and provide an important independent cross-check of other three-flavor determinations of B-meson decay constants using staggered light quarks.« less

B-meson decay constants from 2+1-flavor lattice QCD with domain-wall light quarks and relativistic heavy quarks

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

Christ, Norman H.; Flynn, Jonathan M.; Izubuchi, Taku

2015-03-10

We calculate the B-meson decay constants f B, f Bs, and their ratio in unquenched lattice QCD using domain-wall light quarks and relativistic b-quarks. We use gauge-field ensembles generated by the RBC and UKQCD collaborations using the domain-wall fermion action and Iwasaki gauge action with three flavors of light dynamical quarks. We analyze data at two lattice spacings of a ≈ 0.11, 0.086 fm with unitary pion masses as light as M π ≈ 290 MeV; this enables us to control the extrapolation to the physical light-quark masses and continuum. For the b-quarks we use the anisotropic clover action withmore » the relativistic heavy-quark interpretation, such that discretization errors from the heavy-quark action are of the same size as from the light-quark sector. We renormalize the lattice heavy-light axial-vector current using a mostly nonperturbative method in which we compute the bulk of the matching factor nonperturbatively, with a small correction, that is close to unity, in lattice perturbation theory. We also improve the lattice heavy-light current through O(α sa). We extrapolate our results to the physical light-quark masses and continuum using SU(2) heavy-meson chiral perturbation theory, and provide a complete systematic error budget. We obtain f B0 = 196.2(15.7) MeV, f B+ = 195.4(15.8) MeV, f Bs = 235.4(12.2) MeV, f Bs/f B0 = 1.193(59), and f Bs/f B+ = 1.220(82), where the errors are statistical and total systematic added in quadrature. In addition, these results are in good agreement with other published results and provide an important independent cross check of other three-flavor determinations of B-meson decay constants using staggered light quarks.« less

Renormalization of Supersymmetric QCD on the Lattice

NASA Astrophysics Data System (ADS)

Costa, Marios; Panagopoulos, Haralambos

2018-03-01

We perform a pilot study of the perturbative renormalization of a Supersymmetric gauge theory with matter fields on the lattice. As a specific example, we consider Supersymmetric N=1 QCD (SQCD). We study the self-energies of all particles which appear in this theory, as well as the renormalization of the coupling constant. To this end we compute, perturbatively to one-loop, the relevant two-point and three-point Green's functions using both dimensional and lattice regularizations. Our lattice formulation involves theWilson discretization for the gluino and quark fields; for gluons we employ the Wilson gauge action; for scalar fields (squarks) we use naive discretization. The gauge group that we consider is SU(Nc), while the number of colors, Nc, the number of flavors, Nf, and the gauge parameter, α, are left unspecified. We obtain analytic expressions for the renormalization factors of the coupling constant (Zg) and of the quark (ZΨ), gluon (Zu), gluino (Zλ), squark (ZA±), and ghost (Zc) fields on the lattice. We also compute the critical values of the gluino, quark and squark masses. Finally, we address the mixing which occurs among squark degrees of freedom beyond tree level: we calculate the corresponding mixing matrix which is necessary in order to disentangle the components of the squark field via an additional finite renormalization.

Structural, Electronic and Vibrational Properties of Nax Si 136(0 < x < 24) Clathrates

NASA Astrophysics Data System (ADS)

Higgins, Craig; Nenghabi, Emmanuel; Myles, Charles; Biswas, Koushik; Beekman, Matt; Nolas, George

2011-03-01

CRAIG HIGGINS, EMMANUEL NENGHA BI† , CHARLES W. MYLES, Texas Tech U.; KOUSHIK BISWAS, Oak Ridge National Lab; MATT BEEKMAN, U. of Oregon; GEORGE S. NOLAS, U. of South Florida - Na x Si 136 is a Type II clathrate with important thermoelectric properties. It's face-centered cubic lattice contains polyhedral ``cages'' of silicon atoms with Na atom ``guests'' in the cages. This material is very interesting because powder X-ray diffraction experiments 1 for differing Na content x have shown that, for increasing x in the range 0

Supersymmetric QCD on the lattice: An exploratory study

NASA Astrophysics Data System (ADS)

Costa, M.; Panagopoulos, H.

2017-08-01

We perform a pilot study of the perturbative renormalization of a supersymmetric gauge theory with matter fields on the lattice. As a specific example, we consider supersymmetric N =1 QCD (SQCD). We study the self-energies of all particles which appear in this theory, as well as the renormalization of the coupling constant. To this end we compute, perturbatively to one-loop, the relevant two-point and three-point Green's functions using both dimensional and lattice regularizations. Our lattice formulation involves the Wilson discretization for the gluino and quark fields; for gluons we employ the Wilson gauge action; for scalar fields (squarks) we use naïve discretization. The gauge group that we consider is S U (Nc), while the number of colors, Nc, the number of flavors, Nf, and the gauge parameter, α , are left unspecified. We obtain analytic expressions for the renormalization factors of the coupling constant (Zg) and of the quark (Zψ), gluon (Zu), gluino (Zλ), squark (ZA ±), and ghost (Zc) fields on the lattice. We also compute the critical values of the gluino, quark and squark masses. Finally, we address the mixing which occurs among squark degrees of freedom beyond tree level: we calculate the corresponding mixing matrix which is necessary in order to disentangle the components of the squark field via an additional finite renormalization.

The local surface plasmon resonance property and refractive index sensitivity of metal elliptical nano-ring arrays

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

Lin, Weihua, E-mail: linwh-whu@hotmail.com; Wang, Qian; Dong, Anhua

2014-11-15

In this paper, we systematically investigate the optical property and refractive index sensitivity (RIS) of metal elliptical nano-ring (MENR) arranged in rectangle lattice by finite-difference time-domain method. Eight kinds of considered MENRs are divided into three classes, namely fixed at the same outer size, at the same inner size, and at the same middle size. All MENR arrays show a bonding mode local surface plasmon resonance (LSPR) peak in the near-infrared region under longitudinal and transverse polarizations, and lattice diffraction enhanced LSPR peaks emerge, when the LSPR peak wavelength (LSPRPW) matches the effective lattice constant of the array. The LSPRPWmore » is determined by the charge moving path length, the parallel and cross interactions induced by the stable distributed charges, and the moving charges inter-attraction. High RIS can be achieved by small particle distance arrays composed of MENRs with big inner size and small ring-width. On the other hand, for a MENR array, the comprehensive RIS (including RIS and figure of merit) under transverse polarization is superior to that under longitudinal polarization. Furthermore, on condition that compared arrays are fixed at the same lattice constant, the phenomenon that the RIS of big ring-width MENR arrays may be higher than that of small ring-width MENR arrays only appears in the case of compared arrays with relatively small lattice constant and composed of MENRs fixed at the same inner size simultaneously. Meanwhile, the LSPRPW of the former MENR arrays is also larger than that of the latter MENR arrays. Our systematic results may help experimentalists work with this type of systems.« less

Stability of half-metallic behavior with lattice variation for Fe2-xCoxMnAl Heusler alloy

NASA Astrophysics Data System (ADS)

Jain, Vivek Kumar; Lakshmi, N.; Jain, Rakesh

2018-04-01

The electronic structure and magnetic properties with variation of lattice constant for Fe2-xCoxMnAl Heusler alloys have been studied. Total magnetic moments predicted by the Slater Pauling rule is maintained over a wide range of lattice variation for the series. Half metallic ferromagnetic nature with 100% spin polarization is observed for a lattice range from 5.40-5.70 Å, 5.35-5.55 Å, 5.30-5.60 Å and 5.25-5.55 Å respectively for x = 0.5, 1.0 1.5, 2.0. Due to the stability of half metallic character for a wide range of lattice parameters, these alloys are promising, robust materials suitable for spintronics device applications.

Rietveld refinement and electrical properties of Ni-Zn spinel ferrites

NASA Astrophysics Data System (ADS)

Hooda, Ashima; Sanghi, Sujata; Agarwal, Ashish; Khasa, Satish; Hooda, Bhawana

2017-05-01

NiFe2O4, ZnFe2O4, Ni0.5Zn0.5Fe2O4 spinel samples have been synthesized by conventional solid state reaction technique. Powder X-ray diffraction and Rietveld refinement revealed that the samples were single Spinel phase with space group fd3m. The average crystalline size (D), lattice constant (a), X-ray density (ρx), measured density (ρm) and Porosity (P) of prepared samples were determined from XRD data. The dc electrical resistivity (p) was measured as a function of temperature. The variations of ρ were explained on the basis of Verwey and de Bohr mechanism. The value of DC resistivity found to increase with increase Zn concentration.

A fast, parallel algorithm for distant-dependent calculation of crystal properties

NASA Astrophysics Data System (ADS)

Stein, Matthew

2017-12-01

A fast, parallel algorithm for distant-dependent calculation and simulation of crystal properties is presented along with speedup results and methods of application. An illustrative example is used to compute the Lennard-Jones lattice constants up to 32 significant figures for 4 ≤ p ≤ 30 in the simple cubic, face-centered cubic, body-centered cubic, hexagonal-close-pack, and diamond lattices. In most cases, the known precision of these constants is more than doubled, and in some cases, corrected from previously published figures. The tools and strategies to make this computation possible are detailed along with application to other potentials, including those that model defects.

Study on the solid solution of YMn{sub 1-x}Fe{sub x}O{sub 3}: Structural, magnetic and dielectric properties

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

Samal, S.L.; Green, W.; Lofland, S.E.

The solid solution of YMn{sub 1-x}Fe{sub x}O{sub 3} (x=0.0, 0.1, 0.2, 0.3, 0.5, 1.0) was synthesized from the citrate precursor route. The hexagonal crystal structure related to YMnO{sub 3} was stable for x{<=}0.3. Rietveld refinement was carried out on the composition for x=0.3 and was refined to a major hexagonal phase ({approx}97%) with 3% of orthorhombic Y(Fe/Mn)O{sub 3} phase. The a-axis lattice constant increases and the c-axis lattice constant decreases with x for x{<=}0.2. The increase in the c-axis lattice constant at x=0.3 could be due to the doping of significant amount of d{sup 5} ion (high spin Fe{sup 3+}more » ion) in a trigonal bipyramidal crystal field. The detailed structural, magnetic and dielectric properties are discussed. - Graphical abstract: Temperature dependence of {epsilon} of YMn{sub 1-x}Fe{sub x}O{sub 3} (0.0{<=}x{<=}0.3) at 100 kHz. Inset shows the temperature variation of inverse magnetic susceptibility.« less

Magnetic domain observation of FeCo thin films fabricated by alternate monoatomic layer deposition

NASA Astrophysics Data System (ADS)

Ohtsuki, T.; Kojima, T.; Kotsugi, M.; Ohkochi, T.; Mizuguchi, M.; Takanashi, K.

2014-01-01

FeCo thin films are fabricated by alternate monoatomic layer deposition method on a Cu3Au buffer layer, which in-plane lattice constant is very close to the predicted value to obtain a large magnetic anisotropy constant. The variation of the in-plane lattice constant during the deposition process is investigated by reflection high-energy electron diffraction. The magnetic domain images are also observed by a photoelectron emission microscope in order to microscopically understand the magnetic structure. As a result, element-specific magnetic domain images show that Fe and Co magnetic moments align parallel. A series of images obtained with various azimuth reveal that the FeCo thin films show fourfold in-plane magnetic anisotropy along ⟨110⟩ direction, and that the magnetic domain structure is composed only of 90∘ wall.

Prediction of electronic and optical properties of ZnAl2Te4 defect chalcopyrite semiconductor: an ab-initio study

NASA Astrophysics Data System (ADS)

Mayengbam, Rishikanta; Tripathy, S. K.; Pandey, B. P.

2018-03-01

In this paper, we have investigated the structural, electronic and optical properties of ZnAl2Te4 defect chalcopyrite semiconductor using generalized gradient approximation (GGA) within density functional theory (DFT). We have calculated the optimized lattice constants (a and c) and compared with the available experimental values. The optimized lattice constants have been used to calculate the energy band gap and found to be 1.57 eV. The partial density of states and total density of states have been discussed in detail. The frequency dependent dielectric constant and refractive index have been calculated and plotted in the energy range 0-13 eV. All the above parameters have been compared with the available experimental and theoretical values and found good agreement between them.

Individual eigenvalue distributions of crossover chiral random matrices and low-energy constants of SU(2) × U(1) lattice gauge theory

NASA Astrophysics Data System (ADS)

Yamamoto, Takuya; Nishigaki, Shinsuke M.

2018-02-01

We compute individual distributions of low-lying eigenvalues of a chiral random matrix ensemble interpolating symplectic and unitary symmetry classes by the Nyström-type method of evaluating the Fredholm Pfaffian and resolvents of the quaternion kernel. The one-parameter family of these distributions is shown to fit excellently the Dirac spectra of SU(2) lattice gauge theory with a constant U(1) background or dynamically fluctuating U(1) gauge field, which weakly breaks the pseudoreality of the unperturbed SU(2) Dirac operator. The observed linear dependence of the crossover parameter with the strength of the U(1) perturbations leads to precise determination of the pseudo-scalar decay constant, as well as the chiral condensate in the effective chiral Lagrangian of the AI class.

The effect of long-range order on the elastic properties of Cu3Au

NASA Astrophysics Data System (ADS)

Wang, Gui-Sheng; Krisztina Delczeg-Czirjak, Erna; Hu, Qing-Miao; Kokko, Kalevi; Johansson, Börje; Vitos, Levente

2013-02-01

Ab initio calculations, based on the exact muffin-tin orbitals method are used to determine the elastic properties of Cu-Au alloys with Au/Cu ratio 1/3. The compositional disorder is treated within the coherent potential approximation. The lattice parameters and single-crystal elastic constants are calculated for different partially ordered structures ranging from the fully ordered L12 to the random face centered cubic lattice. It is shown that the theoretical elastic constants follow a clear trend with the degree of chemical order: namely, C11 and C12 decrease, whereas C44 remains nearly constant with increasing disorder. The present results are in line with the experimental findings that the impact of the chemical ordering on the fundamental elastic parameters is close to the resolution of the available experimental and theoretical tools.

Low energy constants of S U ( 2 ) partially quenched chiral perturbation theory from N f = 2 + 1 domain wall QCD

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

Boyle, P. A.; Christ, N. H.; Garron, N.

2016-03-09

Here, we have performed fits of the pseudoscalar masses and decay constants, from a variety of the RBC-UKQCD Collaboration’s domain wall fermion ensembles, to SU(2) partially quenched chiral perturbation theory at next-to-leading order (NLO) and next-to-next-to-leading order (NNLO). We report values for 9 NLO and 8 linearly independent combinations of NNLO partially quenched low-energy constants, which we compare to other lattice and phenomenological determinations. We discuss the size of successive terms in the chiral expansion and use our large set of low-energy constants to make predictions for mass splittings due to QCD isospin-breaking effects and the S-wave ππ scattering lengths.more » Lastly, we conclude that, for the range of pseudoscalar masses explored in this work, 115 MeV≲mPS≲430 MeV, the NNLO SU(2) expansion is quite robust and can fit lattice data with percent-scale accuracy.« less

Quark masses and strong coupling constant in 2+1 flavor QCD

DOE PAGES

Maezawa, Y.; Petreczky, P.

2016-08-30

We present a determination of the strange, charm and bottom quark masses as well as the strong coupling constant in 2+1 flavor lattice QCD simulations using highly improved staggered quark action. The ratios of the charm quark mass to the strange quark mass and the bottom quark mass to the charm quark mass are obtained from the meson masses calculated on the lattice and found to be mc/ms = 11.877(91) and mb/mc = 4.528(57) in the continuum limit. We also determine the strong coupling constant and the charm quark mass using the moments of pseudoscalar charmonium correlators: α s(μ =more » m c) = 0.3697(85) and mc(μ = mc) = 1.267(12) GeV. Our result for αs corresponds to the determination of the strong coupling constant at the lowest energy scale so far and is translated to the value α s(μ = M Z, n f = 5) = 0.11622(84).« less

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

Wiedemeier, Heribert, E-mail: wiedeh@rpi.ed

Correlations of computed Schottky constants (K{sub S}=[V''{sub Zn}][V{sub S}{sup ..}]) with structural and thermodynamic properties showed linear dependences of log K{sub S} on the lattice energies for the Zn-, Cd-, Hg-, Mg-, and Sr-chalcogenides and for the Na- and K-halides. These findings suggest a basic relation between the Schottky constants and the lattice energies for these families of compounds from different parts of the Periodic Table, namely, {Delta}H{sub T,L}{sup o}=-(2.303nRT log K{sub S})+2.303nRm{sub b}+2.303nRTi{sub b}. {Delta}H{sub T,L}{sup o} is the experimental (Born-Haber) lattice energy (enthalpy), n is a constant approximately equal to the formal valence (charge) of the material, m{submore » b} and i{sub b} are the slope and intercept, respectively, of the intercept b (of the log K{sub S} versus {Delta}H{sub L}{sup o} linear relation) versus the reciprocal temperature. The results of this work also provide an empirical correlation between the Gibbs free energy of vacancy formation and the lattice energy. - Graphical abstract: For the Zn-chalcogenides, the quantities n and I{sub e} are 2.007 and 650.3 kcal (2722 kJ), respectively. For the other groups of compounds, they are approximately equal to the formal valences and ionization energies of the metals: Log K{sub S{approx}}-(2.303nRT){sup -1} (0.99{Delta}H{sup o}{sub T,L}-I{sub e}).« less

Multi-junction, monolithic solar cell using low-band-gap materials lattice matched to GaAs or Ge

DOEpatents

Olson, Jerry M.; Kurtz, Sarah R.; Friedman, Daniel J.

2001-01-01

A multi-junction, monolithic, photovoltaic solar cell device is provided for converting solar radiation to photocurrent and photovoltage with improved efficiency. The solar cell device comprises a plurality of semiconductor cells, i.e., active p/n junctions, connected in tandem and deposited on a substrate fabricated from GaAs or Ge. To increase efficiency, each semiconductor cell is fabricated from a crystalline material with a lattice constant substantially equivalent to the lattice constant of the substrate material. Additionally, the semiconductor cells are selected with appropriate band gaps to efficiently create photovoltage from a larger portion of the solar spectrum. In this regard, one semiconductor cell in each embodiment of the solar cell device has a band gap between that of Ge and GaAs. To achieve desired band gaps and lattice constants, the semiconductor cells may be fabricated from a number of materials including Ge, GaInP, GaAs, GaInAsP, GaInAsN, GaAsGe, BGaInAs, (GaAs)Ge, CuInSSe, CuAsSSe, and GaInAsNP. To further increase efficiency, the thickness of each semiconductor cell is controlled to match the photocurrent generated in each cell. To facilitate photocurrent flow, a plurality of tunnel junctions of low-resistivity material are included between each adjacent semiconductor cell. The conductivity or direction of photocurrent in the solar cell device may be selected by controlling the specific p-type or n-type characteristics for each active junction.

Lattice QCD inputs to the CKM unitarity triangle analysis

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

Laiho, Jack; Department of Physics and Astronomy, University of Glasgow, Glasgow, G128 QQ; Lunghi, E.

2010-02-01

We perform a global fit to the Cabibbo-Kobayashi-Maskawa unitarity triangle using the latest experimental and theoretical constraints. Our emphasis is on the hadronic weak matrix elements that enter the analysis, which must be computed using lattice QCD or other nonperturbative methods. Realistic lattice QCD calculations which include the effects of the dynamical up, down, and strange quarks are now available for all of the standard inputs to the global fit. We therefore present lattice averages for all of the necessary hadronic weak matrix elements. We attempt to account for correlations between lattice QCD results in a reasonable but conservative manner:more » whenever there are reasons to believe that an error is correlated between two lattice calculations, we take the degree of correlation to be 100%. These averages are suitable for use as inputs both in the global Cabibbo-Kobayashi-Maskawa unitarity triangle fit and other phenomenological analyses. In order to illustrate the impact of the lattice averages, we make standard model predictions for the parameters B-circumflex{sub K}, |V{sub cb}|, and |V{sub ub}|/|V{sub cb}|. We find a (2-3){sigma} tension in the unitarity triangle, depending upon whether we use the inclusive or exclusive determination of |V{sub cb}|. If we interpret the tension as a sign of new physics in either neutral kaon or B mixing, we find that the scenario with new physics in kaon mixing is preferred by present data.« less

Lattice QCD Inputs to the CKM Unitarity Triangle Analysis

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

Van de Water, R.; Lunghi, E; Laiho, J

2010-02-02

We perform a global fit to the Cabibbo-Kobayashi-Maskawa unitarity triangle using the latest experimental and theoretical constraints. Our emphasis is on the hadronic weak matrix elements that enter the analysis, which must be computed using lattice QCD or other nonperturbative methods. Realistic lattice QCD calculations which include the effects of the dynamical up, down, and strange quarks are now available for all of the standard inputs to the global fit. We therefore present lattice averages for all of the necessary hadronic weak matrix elements. We attempt to account for correlations between lattice QCD results in a reasonable but conservative manner:more » whenever there are reasons to believe that an error is correlated between two lattice calculations, we take the degree of correlation to be 100%. These averages are suitable for use as inputs both in the global Cabibbo-Kobayashi-Maskawa unitarity triangle fit and other phenomenological analyses. In order to illustrate the impact of the lattice averages, we make standard model predictions for the parameters B{sub K}, |V{sub cb}|, and |V{sub ub}|/|Vcb|. We find a (2-3){sigma} tension in the unitarity triangle, depending upon whether we use the inclusive or exclusive determination of |V{sub cb}|. If we interpret the tension as a sign of new physics in either neutral kaon or B mixing, we find that the scenario with new physics in kaon mixing is preferred by present data.« less

Methane steam reforming rates over Pt, Rh and Ni(111) accounting for H tunneling and for metal lattice vibrations

NASA Astrophysics Data System (ADS)

German, Ernst D.; Sheintuch, Moshe

2017-02-01

Microkinetic models of methane steam reforming (MSR) over bare platinum and rhodium (111) surfaces are analyzed in present work using calculated rate constants. The individual rate constants are classified into three different sets: (i) rate constants of adsorption and desorption steps of CH4, H2O, CO and of H2; (ii) rate constants of dissociation and formation of A-H bonds (A = C, O, and H), and (iii) rate constants of dissociation and formation of C-O bond. The rate constants of sets (i) and (iii) are calculated using transition state theory and published thermochemical data. The rate constants of H-dissociation reactions (set (ii)) are calculated in terms of a previously-developed approach that accounts for thermal metal lattice vibrations and for H tunneling through a potential barrier of height which depends on distance of AH from a surface. Pre-exponential factors of several group (ii) steps were calculated to be usually lower than the traditional kBT/h due to tunneling effect. Surface composition and overall MSR rates over platinum and rhodium surfaces are compared with those over nickel surface showing that operating conditions strongly affect on the activity order of the catalysts.

High pressure behavior of complex phosphate K2Ce[PO4]2: Grüneisen parameter and anharmonicity properties

NASA Astrophysics Data System (ADS)

Mishra, Karuna Kara; Bevara, Samatha; Ravindran, T. R.; Patwe, S. J.; Gupta, Mayanak K.; Mittal, Ranjan; Krishnan, R. Venkata; Achary, S. N.; Tyagi, A. K.

2018-02-01

Herein we reported structural stability, vibrational and thermal properties of K2Ce[PO4]2, a relatively underexplored complex phosphate of tetravalent Ce4+ from in situ high-pressure Raman spectroscopic investigations up to 28 GPa using a diamond anvil cell. The studies identified the soft phonons that lead to a reversible phase transformation above 8 GPa, and a phase coexistence of ambient (PI) and high pressure (PII) phases in a wider pressure region 6-11 GPa. From a visual representation of the computed eigen vector displacements, the Ag soft mode at 82 cm-1 is assigned as a lattice mode of K+ cation. Pressure-induced positional disorder is apparent from the substantial broadening of internal modes and the disappearance of low frequency lattice and external modes in phase PII above 18 GPa. Isothermal mode Grüneisen parameters γi of the various phonon modes are calculated and compared for several modes. Using these values, thermal properties such as average Grüneisen parameter, and thermal expansion coefficient are estimated as 0.47, and 2.5 × 10-6 K-1, respectively. The specific heat value was estimated from all optical modes obtained from DFT calculations as 314 J-mol-1 K-1. Our earlier reported temperature dependence of phonon frequencies is used to decouple the "true anharmonic" (explicit contribution at constant volume) and "quasi harmonic" (implicit contribution brought out by volume change) contributions from the total anharmonicity. In addition to the 81 cm-1 Ag lattice mode, several other lattice and external modes of PO43- ions are found to be strongly anharmonic.

Spatial Lattice Modulation for MIMO Systems

NASA Astrophysics Data System (ADS)

Choi, Jiwook; Nam, Yunseo; Lee, Namyoon

2018-06-01

This paper proposes spatial lattice modulation (SLM), a spatial modulation method for multipleinput-multiple-output (MIMO) systems. The key idea of SLM is to jointly exploit spatial, in-phase, and quadrature dimensions to modulate information bits into a multi-dimensional signal set that consists oflattice points. One major finding is that SLM achieves a higher spectral efficiency than the existing spatial modulation and spatial multiplexing methods for the MIMO channel under the constraint ofM-ary pulseamplitude-modulation (PAM) input signaling per dimension. In particular, it is shown that when the SLM signal set is constructed by using dense lattices, a significant signal-to-noise-ratio (SNR) gain, i.e., a nominal coding gain, is attainable compared to the existing methods. In addition, closed-form expressions for both the average mutual information and average symbol-vector-error-probability (ASVEP) of generic SLM are derived under Rayleigh-fading environments. To reduce detection complexity, a low-complexity detection method for SLM, which is referred to as lattice sphere decoding, is developed by exploiting lattice theory. Simulation results verify the accuracy of the conducted analysis and demonstrate that the proposed SLM techniques achieve higher average mutual information and lower ASVEP than do existing methods.

Elastic constants of stressed and unstressed materials in the phase-field crystal model

NASA Astrophysics Data System (ADS)

Wang, Zi-Le; Huang, Zhi-Feng; Liu, Zhirong

2018-04-01

A general procedure is developed to investigate the elastic response and calculate the elastic constants of stressed and unstressed materials through continuum field modeling, particularly the phase-field crystal (PFC) models. It is found that for a complete description of system response to elastic deformation, the variations of all the quantities of lattice wave vectors, their density amplitudes (including the corresponding anisotropic variation and degeneracy breaking), the average atomic density, and system volume should be incorporated. The quantitative and qualitative results of elastic constant calculations highly depend on the physical interpretation of the density field used in the model, and also importantly, on the intrinsic pressure that usually pre-exists in the model system. A formulation based on thermodynamics is constructed to account for the effects caused by constant pre-existing stress during the homogeneous elastic deformation, through the introducing of a generalized Gibbs free energy and an effective finite strain tensor used for determining the elastic constants. The elastic properties of both solid and liquid states can be well produced by this unified approach, as demonstrated by an analysis for the liquid state and numerical evaluations for the bcc solid phase. The numerical calculations of bcc elastic constants and Poisson's ratio through this method generate results that are consistent with experimental conditions, and better match the data of bcc Fe given by molecular dynamics simulations as compared to previous work. The general theory developed here is applicable to the study of different types of stressed or unstressed material systems under elastic deformation.

Structural, electronic, elastic, and thermal properties of CaNiH3 perovskite obtained from first-principles calculations

NASA Astrophysics Data System (ADS)

Benlamari, S.; Bendjeddou, H.; Boulechfar, R.; Amara Korba, S.; Meradji, H.; Ahmed, R.; Ghemid, S.; Khenata, R.; Omran, S. Bin

2018-03-01

A theoretical study of the structural, elastic, electronic, mechanical, and thermal properties of the perovskite-type hydride CaNiH3 is presented. This study is carried out via first-principles full potential (FP) linearized augmented plane wave plus local orbital (LAPW+lo) method designed within the density functional theory (DFT). To treat the exchange–correlation energy/potential for the total energy calculations, the local density approximation (LDA) of Perdew–Wang (PW) and the generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof (PBE) are used. The three independent elastic constants (C 11, C 12, and C 44) are calculated from the direct computation of the stresses generated by small strains. Besides, we report the variation of the elastic constants as a function of pressure as well. From the calculated elastic constants, the mechanical character of CaNiH3 is predicted. Pertaining to the thermal properties, the Debye temperature is estimated from the average sound velocity. To further comprehend this compound, the quasi-harmonic Debye model is used to analyze the thermal properties. From the calculations, we find that the obtained results of the lattice constant (a 0), bulk modulus (B 0), and its pressure derivative ({B}0^{\\prime }) are in good agreement with the available theoretical as well as experimental results. Similarly, the obtained electronic band structure demonstrates the metallic character of this perovskite-type hydride.

Analysis and interpretation of diffraction data from complex, anisotropic materials

NASA Astrophysics Data System (ADS)

Tutuncu, Goknur

Most materials are elastically anisotropic and exhibit additional anisotropy beyond elastic deformation. For instance, in ferroelectric materials the main inelastic deformation mode is via domains, which are highly anisotropic crystallographic features. To quantify this anisotropy of ferroelectrics, advanced X-ray and neutron diffraction methods were employed. Extensive sets of data were collected from tetragonal BaTiO3, PZT and other ferroelectric ceramics. Data analysis was challenging due to the complex constitutive behavior of these materials. To quantify the elastic strain and texture evolution in ferroelectrics under loading, a number of data analysis techniques such as the single peak and Rietveld methods were used and their advantages and disadvantages compared. It was observed that the single peak analysis fails at low peak intensities especially after domain switching while the Rietveld method does not account for lattice strain anisotropy although it overcomes the low intensity problem via whole pattern analysis. To better account for strain anisotropy the constant stress (Reuss) approximation was employed within the Rietveld method and new formulations to estimate lattice strain were proposed. Along the way, new approaches for handling highly anisotropic lattice strain data were also developed and applied. All of the ceramics studied exhibited significant changes in their crystallographic texture after loading indicating non-180° domain switching. For a full interpretation of domain switching the spherical harmonics method was employed in Rietveld. A procedure for simultaneous refinement of multiple data sets was established for a complete texture analysis. To further interpret diffraction data, a solid mechanics model based on the self-consistent approach was used in calculating lattice strain and texture evolution during the loading of a polycrystalline ferroelectric. The model estimates both the macroscopic average response of a specimen and its hkl-dependent lattice strains for different reflections. It also tracks the number of grains (or domains) contributing to each reflection and allows for domain switching. The agreement between the model and experimental data was found to be satisfactory.

D-Meson Mixing in 2+1-Flavor Lattice QCD

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

Chang, Chia Cheng; Bouchard, C. M.; El-Khadra, A. X.

We present results for neutral D-meson mixing in 2+1-flavor lattice QCD. We compute the matrix elements for all five operators that contribute to D mixing at short distances, including those that only arise beyond the Standard Model. Our results have an uncertainty similar to those of the ETM collaboration (with 2 and with 2+1+1 flavors). This work shares many features with a recent publication on B mixing and with ongoing work on heavy-light decay constants from the Fermilab Lattice and MILC Collaborations.

MaPLE: A MapReduce Pipeline for Lattice-based Evaluation and Its Application to SNOMED CT

PubMed Central

Zhang, Guo-Qiang; Zhu, Wei; Sun, Mengmeng; Tao, Shiqiang; Bodenreider, Olivier; Cui, Licong

2015-01-01

Non-lattice fragments are often indicative of structural anomalies in ontological systems and, as such, represent possible areas of focus for subsequent quality assurance work. However, extracting the non-lattice fragments in large ontological systems is computationally expensive if not prohibitive, using a traditional sequential approach. In this paper we present a general MapReduce pipeline, called MaPLE (MapReduce Pipeline for Lattice-based Evaluation), for extracting non-lattice fragments in large partially ordered sets and demonstrate its applicability in ontology quality assurance. Using MaPLE in a 30-node Hadoop local cloud, we systematically extracted non-lattice fragments in 8 SNOMED CT versions from 2009 to 2014 (each containing over 300k concepts), with an average total computing time of less than 3 hours per version. With dramatically reduced time, MaPLE makes it feasible not only to perform exhaustive structural analysis of large ontological hierarchies, but also to systematically track structural changes between versions. Our change analysis showed that the average change rates on the non-lattice pairs are up to 38.6 times higher than the change rates of the background structure (concept nodes). This demonstrates that fragments around non-lattice pairs exhibit significantly higher rates of change in the process of ontological evolution. PMID:25705725

MaPLE: A MapReduce Pipeline for Lattice-based Evaluation and Its Application to SNOMED CT.

PubMed

Zhang, Guo-Qiang; Zhu, Wei; Sun, Mengmeng; Tao, Shiqiang; Bodenreider, Olivier; Cui, Licong

2014-10-01

Non-lattice fragments are often indicative of structural anomalies in ontological systems and, as such, represent possible areas of focus for subsequent quality assurance work. However, extracting the non-lattice fragments in large ontological systems is computationally expensive if not prohibitive, using a traditional sequential approach. In this paper we present a general MapReduce pipeline, called MaPLE (MapReduce Pipeline for Lattice-based Evaluation), for extracting non-lattice fragments in large partially ordered sets and demonstrate its applicability in ontology quality assurance. Using MaPLE in a 30-node Hadoop local cloud, we systematically extracted non-lattice fragments in 8 SNOMED CT versions from 2009 to 2014 (each containing over 300k concepts), with an average total computing time of less than 3 hours per version. With dramatically reduced time, MaPLE makes it feasible not only to perform exhaustive structural analysis of large ontological hierarchies, but also to systematically track structural changes between versions. Our change analysis showed that the average change rates on the non-lattice pairs are up to 38.6 times higher than the change rates of the background structure (concept nodes). This demonstrates that fragments around non-lattice pairs exhibit significantly higher rates of change in the process of ontological evolution.

Teaching Nanochemistry: Madelung Constants of Nanocrystals

ERIC Educational Resources Information Center

Baker, Mark D.; Baker, A. David

2010-01-01

The Madelung constants for binary ionic nanoparticles are determined. The computational method described here sums the Coulombic interactions of each ion in the particle without the use of partial charges commonly used for bulk materials. The results show size-dependent lattice energies. This is a useful concept in teaching how properties such as…

Electron trapping and transport by supersonic solitons in one-dimensional systems

NASA Technical Reports Server (NTRS)

Zmuidzinas, J. S.

1978-01-01

A one-dimensional chain of ions or molecules and electrons described by a Froehlich-type Hamiltonian with quartic phonon anharmonicities is investigated. It is shown that the anharmonic lattice supports supersonic solitons which under favorable circumstances may trap electrons and transport them along the lattice. For a lattice constant/soliton spatial extent quotient of the order of 0.1, rough estimates give electron trapping energies in the meV range. They imply a useful temperature range, up to tens of degrees K, for observing the new effect. The activation energy of a lattice soliton is proportional to the molecular mass and is therefore quite high (about 1 eV) for typical quasi-one-dimensional organic systems.

The Pressure Dependence of Structural, Electronic, Mechanical, Vibrational, and Thermodynamic Properties of Palladium-Based Heusler Alloys

NASA Astrophysics Data System (ADS)

Çoban, Cansu

2017-08-01

The pressure dependent behaviour of the structural, electronic, mechanical, vibrational, and thermodynamic properties of Pd2TiX (X=Ga, In) Heusler alloys was investigated by ab initio calculations. The lattice constant, the bulk modulus and its first pressure derivative, the electronic band structure and the density of states (DOS), mechanical properties such as elastic constants, anisotropy factor, Young's modulus, etc., the phonon dispersion curves and phonon DOS, entropy, heat capacity, and free energy were obtained under pressure. It was determined that the calculated lattice parameters are in good agreement with the literature, the elastic constants obey the stability criterion, and the phonon dispersion curves have no negative frequency which shows that the compounds are stable. The band structures at 0, 50, and 70 GPa showed valence instability at the L point which explains the superconductivity in Pd2TiX (X=Ga, In).

Magnetic domain observation of FeCo thin films fabricated by alternate monoatomic layer deposition

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

Ohtsuki, T., E-mail: ohtsuki@spring8.or.jp; Kotsugi, M.; Ohkochi, T.

2014-01-28

FeCo thin films are fabricated by alternate monoatomic layer deposition method on a Cu{sub 3}Au buffer layer, which in-plane lattice constant is very close to the predicted value to obtain a large magnetic anisotropy constant. The variation of the in-plane lattice constant during the deposition process is investigated by reflection high-energy electron diffraction. The magnetic domain images are also observed by a photoelectron emission microscope in order to microscopically understand the magnetic structure. As a result, element-specific magnetic domain images show that Fe and Co magnetic moments align parallel. A series of images obtained with various azimuth reveal that themore » FeCo thin films show fourfold in-plane magnetic anisotropy along 〈110〉 direction, and that the magnetic domain structure is composed only of 90∘ wall.« less

Cooperation of a Dissatisfied Adaptive Prisoner's Dilemma in Spatial Structures

NASA Astrophysics Data System (ADS)

Zhang, Wen; Li, Yao-Sheng; Du, Peng; Xu, Chen

2013-10-01

We study the cooperative behavior of a dissatisfied adaptive prisoner's dilemma via a pair updating rule. We compare two kinds of relationship among the competing agents, one is the well-mixed population and the other is the two-dimensional square lattice. It is found that the cooperation emerges in both the cases and the frequency of cooperation is enhanced in the square lattice. Though it is impossible for the cooperators to have a higher average payoff than that of the defectors in the well-mixed case, the cooperators in the spatial square lattice could have higher average payoffs in certain regions of the game parameters. We theoretically analyze the well-mixed case exactly and the square lattice by pair approximation. The theoretic results are in agreement with the simulation data.

Determination of the fine structure constant based on BLOCH oscillations of ultracold atoms in a vertical optical lattice.

PubMed

Cladé, Pierre; de Mirandes, Estefania; Cadoret, Malo; Guellati-Khélifa, Saïda; Schwob, Catherine; Nez, François; Julien, Lucile; Biraben, François

2006-01-27

We report an accurate measurement of the recoil velocity of 87Rb atoms based on Bloch oscillations in a vertical accelerated optical lattice. We transfer about 900 recoil momenta with an efficiency of 99.97% per recoil. A set of 72 measurements of the recoil velocity, each one with a relative uncertainty of about 33 ppb in 20 min integration time, leads to a determination of the fine structure constant with a statistical relative uncertainty of 4.4 ppb. The detailed analysis of the different systematic errors yields to a relative uncertainty of 6.7 ppb. The deduced value of alpha-1 is 137.035 998 78(91).

Formation of tetragonal gas bubble superlattice in bulk molybdenum under helium ion implantation

DOE PAGES

Sun, Cheng; Sprouster, David J.; Hattar, K.; ...

2018-02-09

In this paper, we report the formation of tetragonal gas bubble superlattice in bulk molybdenum under helium ion implantation at 573 K. The transmission electron microscopy study shows that the helium bubble lattice constant measured from the in-plane d-spacing is ~4.5 nm, while it is ~3.9 nm from the out-of-plane measurement. The results of synchrotron-based small-angle x-ray scattering agree well with the transmission electron microscopy results in terms of the measurement of bubble lattice constant and bubble size. The coupling of transmission electron microscopy and synchrotron high-energy X-ray scattering provides an effective approach to study defect superlattices in irradiated materials.

Order-disorder effects on the elastic properties of CuMPt6 (M=Cr and Co) compounds

NASA Astrophysics Data System (ADS)

Huang, Shuo; Li, Rui-Zi; Qi, San-Tao; Chen, Bao; Shen, Jiang

2014-04-01

The elastic properties of CuMPt6 (M=Cr and Co) in disordered face-centered cubic (fcc) structure and ordered Cu3Au-type structure are studied with lattice inversion embedded-atom method. The calculated lattice constant and Debye temperature agree quite well with the comparable experimental data. The obtained formation enthalpy demonstrates that the Cu3Au-type structure is energetically more favorable. Numerical estimates of the elastic constants, bulk/shear modulus, Young's modulus, Poisson's ratio, elastic anisotropy, and Debye temperature for both compounds are performed, and the results suggest that the disordered fcc structure is much softer than the ordered Cu3Au-type structure.

Formation of tetragonal gas bubble superlattice in bulk molybdenum under helium ion implantation

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

Sun, Cheng; Sprouster, David J.; Hattar, K.

In this paper, we report the formation of tetragonal gas bubble superlattice in bulk molybdenum under helium ion implantation at 573 K. The transmission electron microscopy study shows that the helium bubble lattice constant measured from the in-plane d-spacing is ~4.5 nm, while it is ~3.9 nm from the out-of-plane measurement. The results of synchrotron-based small-angle x-ray scattering agree well with the transmission electron microscopy results in terms of the measurement of bubble lattice constant and bubble size. The coupling of transmission electron microscopy and synchrotron high-energy X-ray scattering provides an effective approach to study defect superlattices in irradiated materials.

Tunable alumina 2D photonic-crystal structures via biomineralization of peacock tail feathers

NASA Astrophysics Data System (ADS)

Jiang, Yonggang; Wang, Rui; Feng, Lin; Li, Jian; An, Zhonglie; Zhang, Deyuan

2018-04-01

Peacock tail feathers with subtle periodic nanostructures exhibit diverse striking brilliancy, which can be applied as natural templates to fabricate artificial photonic crystals (PhCs) via a biomineralization method. Alumina photonic-crystal structures are successfully synthesized via an immersion and two-step calcination process. The lattice constants of the artificial PhCs are greatly reduced compared to their natural matrices. The lattice constants are tunable by modifying the final annealing conditions in the biomineralization process. The reflection spectra of the alumina photonic-crystal structures are measured, which is related to their material and structural parameters. This work suggests a facile fabrication process to construct alumina PhCs with a high-temperature resistance.

Experimental determination of the effective strong coupling constant

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

Alexandre Deur; Volker Burkert; Jian-Ping Chen

2007-07-01

We extract an effective strong coupling constant from low Q{sup 2} data on the Bjorken sum. Using sum rules, we establish its Q{sup 2}-behavior over the complete Q{sup 2}-range. The result is compared to effective coupling constants extracted from different processes and to calculations based on Schwinger-Dyson equations, hadron spectroscopy or lattice QCD. Although the connection between the experimentally extracted effective coupling constant and the calculations is not clear, the results agree surprisingly well.

Motional timescale predictions by molecular dynamics simulations: case study using proline and hydroxyproline sidechain dynamics.

PubMed

Aliev, Abil E; Kulke, Martin; Khaneja, Harmeet S; Chudasama, Vijay; Sheppard, Tom D; Lanigan, Rachel M

2014-02-01

We propose a new approach for force field optimizations which aims at reproducing dynamics characteristics using biomolecular MD simulations, in addition to improved prediction of motionally averaged structural properties available from experiment. As the source of experimental data for dynamics fittings, we use (13) C NMR spin-lattice relaxation times T1 of backbone and sidechain carbons, which allow to determine correlation times of both overall molecular and intramolecular motions. For structural fittings, we use motionally averaged experimental values of NMR J couplings. The proline residue and its derivative 4-hydroxyproline with relatively simple cyclic structure and sidechain dynamics were chosen for the assessment of the new approach in this work. Initially, grid search and simplexed MD simulations identified large number of parameter sets which fit equally well experimental J couplings. Using the Arrhenius-type relationship between the force constant and the correlation time, the available MD data for a series of parameter sets were analyzed to predict the value of the force constant that best reproduces experimental timescale of the sidechain dynamics. Verification of the new force-field (termed as AMBER99SB-ILDNP) against NMR J couplings and correlation times showed consistent and significant improvements compared to the original force field in reproducing both structural and dynamics properties. The results suggest that matching experimental timescales of motions together with motionally averaged characteristics is the valid approach for force field parameter optimization. Such a comprehensive approach is not restricted to cyclic residues and can be extended to other amino acid residues, as well as to the backbone. Copyright © 2013 Wiley Periodicals, Inc.

Simplified Calculation Model and Experimental Study of Latticed Concrete-Gypsum Composite Panels

PubMed Central

Jiang, Nan; Ma, Shaochun

2015-01-01

In order to address the performance complexity of the various constituent materials of (dense-column) latticed concrete-gypsum composite panels and the difficulty in the determination of the various elastic constants, this paper presented a detailed structural analysis of the (dense-column) latticed concrete-gypsum composite panel and proposed a feasible technical solution to simplified calculation. In conformity with mechanical rules, a typical panel element was selected and divided into two homogenous composite sub-elements and a secondary homogenous element, respectively for solution, thus establishing an equivalence of the composite panel to a simple homogenous panel and obtaining the effective formulas for calculating the various elastic constants. Finally, the calculation results and the experimental results were compared, which revealed that the calculation method was correct and reliable and could meet the calculation needs of practical engineering and provide a theoretical basis for simplified calculation for studies on composite panel elements and structures as well as a reference for calculations of other panels. PMID:28793631

Anisotropic lattice compression of α- and β-CePdZn

NASA Astrophysics Data System (ADS)

Oomi, Gendo; Eto, Tetsujiro; Okada, Taku; Uwatoko, Yoshiya

2018-05-01

The lattice constants of ZrNiAl type α-CePdZn and TiNiSi type β-CePdZn were measured at high pressure up to 14 GPa at room temperature using X-ray diffraction (XRD) and a diamond anvil cell. The pressure dependence of lattice constants and volume of α-CePdZn were found to be smooth without any discontinuity, and having a bulk modulus, B0, and its pressure derivative, B0‧, of 67 GPa and 5.1, respectively. On the other hand, the a and b axes as well as volume of β-CePdZn were found to show anomalous pressure dependence at around 8 GPa. B0 and B0‧ of β-CePdZn were 90 GPa and 2.1, respectively. These results suggest that a crossover in the electronic states is induced by applying pressure to β-CePdZn. The origins of these anomalous behaviors are discussed in connection with crossover and change in the topology of Fermi surface.

Lattice constant grading in the Al.sub.y Ca.sub.1-y As.sub.1-x Sb.sub.x alloy system

DOEpatents

Moon, Ronald L.

1981-01-01

Liquid phase epitaxy is employed to grow a lattice matched layer of GaAsSb on GaAs substrates through the compositional intermediary of the III-V alloy system AlGaAsSb which acts as a grading layer. The Al constituent reaches a peak atomic concentration of about 6% within the first 2.5.mu.m of the transition layer, then decreases smoothly to about 1% to obtain a lattice constant of 5.74 A. In the same interval the equilibrium concentration of Sb smoothly increases from 0 to about 9 atomic percent to form a surface on which a GaAsSb layer having the desired energy bandgap of 1.1 ev for one junction of an optimized dual junction photovoltaic device. The liquid phase epitaxy is accomplished with a step cooling procedure whereby dislocation defects are more uniformly distributed over the surface of the growing layer.

Ultrafast structural dynamics of boron nitride nanotubes studied using transmitted electrons.

PubMed

Li, Zhongwen; Sun, Shuaishuai; Li, Zi-An; Zhang, Ming; Cao, Gaolong; Tian, Huanfang; Yang, Huaixin; Li, Jianqi

2017-09-14

We investigate the ultrafast structural dynamics of multi-walled boron nitride nanotubes (BNNTs) upon femtosecond optical excitation using ultrafast electron diffraction in a transmission electron microscope. Analysis of the time-resolved (100) and (002) diffraction profiles reveals highly anisotropic lattice dynamics of BNNTs, which can be attributed to the distinct nature of the chemical bonds in the tubular structure. Moreover, the changes in (002) diffraction positions and intensities suggest that the lattice response of BNNTs to the femtosecond laser excitation involves a fast and a slow lattice dynamic process. The fast process with a time constant of about 8 picoseconds can be understood to be a result of electron-phonon coupling, while the slow process with a time constant of about 100 to 300 picoseconds depending on pump laser fluence is tentatively associated with an Auger recombination effect. In addition, we discuss the power-law relationship of a three-photon absorption process in the BNNT nanoscale system.

Lattice constant grading in the Al.sub.y Ga.sub.1-y As.sub.1-x Sb.sub.x alloy system

DOEpatents

Moon, Ronald L.

1980-01-01

Liquid phase epitaxy is employed to grow a lattice matched layer of GaAsSb on GaAs substrates through the compositional intermediary of the III-V alloy system AlGaAsSb which acts as a grading layer. The Al constituent reaches a peak atomic concentration of about 6% within the first 2.5 .mu.m of the transition layer, then decreases smoothly to about 1% to obtain a lattice constant of 5.74 A. In the same interval the equilibrium concentration of Sb smoothly increases from 0 to about 9 atomic percent to form a surface on which a GaAsSb layer having the desired energy bandgap of 1.1 ev for one junction of an optimized dual junction photolvoltaic device. The liquid phase epitaxy is accomplished with a step cooling procedure whereby dislocation defects are more uniformly distributed over the surface of growing layer.

Simplified Calculation Model and Experimental Study of Latticed Concrete-Gypsum Composite Panels.

PubMed

Jiang, Nan; Ma, Shaochun

2015-10-27

In order to address the performance complexity of the various constituent materials of (dense-column) latticed concrete-gypsum composite panels and the difficulty in the determination of the various elastic constants, this paper presented a detailed structural analysis of the (dense-column) latticed concrete-gypsum composite panel and proposed a feasible technical solution to simplified calculation. In conformity with mechanical rules, a typical panel element was selected and divided into two homogenous composite sub-elements and a secondary homogenous element, respectively for solution, thus establishing an equivalence of the composite panel to a simple homogenous panel and obtaining the effective formulas for calculating the various elastic constants. Finally, the calculation results and the experimental results were compared, which revealed that the calculation method was correct and reliable and could meet the calculation needs of practical engineering and provide a theoretical basis for simplified calculation for studies on composite panel elements and structures as well as a reference for calculations of other panels.

Magnetic-film atom chip with 10 μm period lattices of microtraps for quantum information science with Rydberg atoms.

PubMed

Leung, V Y F; Pijn, D R M; Schlatter, H; Torralbo-Campo, L; La Rooij, A L; Mulder, G B; Naber, J; Soudijn, M L; Tauschinsky, A; Abarbanel, C; Hadad, B; Golan, E; Folman, R; Spreeuw, R J C

2014-05-01

We describe the fabrication and construction of a setup for creating lattices of magnetic microtraps for ultracold atoms on an atom chip. The lattice is defined by lithographic patterning of a permanent magnetic film. Patterned magnetic-film atom chips enable a large variety of trapping geometries over a wide range of length scales. We demonstrate an atom chip with a lattice constant of 10 μm, suitable for experiments in quantum information science employing the interaction between atoms in highly excited Rydberg energy levels. The active trapping region contains lattice regions with square and hexagonal symmetry, with the two regions joined at an interface. A structure of macroscopic wires, cutout of a silver foil, was mounted under the atom chip in order to load ultracold (87)Rb atoms into the microtraps. We demonstrate loading of atoms into the square and hexagonal lattice sections simultaneously and show resolved imaging of individual lattice sites. Magnetic-film lattices on atom chips provide a versatile platform for experiments with ultracold atoms, in particular for quantum information science and quantum simulation.

Synthesis, structural and paramagnetic properties of SnO{sub 2} doped NiO nanoparticles

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

Islam, I., E-mail: ishtihadahislam@gmail.com; Dwivedi, Sonam; Dar, Hilal A.

2016-05-06

In this work, Sn doped NiO nanoparticles were synthesized by co-precipitation route to explore the impact of doping on lattice structure, dielectric constant and magnetization. X-ray diffraction analysis confirmed cubic (Fd-3m) structure of Sn doped NiO. Average crystallite size decreases from 78.2 nm (Ni{sub 0.95}Sn{sub 0.05}O) to 64.23 nm (Ni{sub 0.8}Sn{sub 0.2}O). Scanning electron microscopy images confirm that nanocrystals have agglomerated spherical morphology. The Raman spectrum exhibits a strong, broad peak at 410 cm{sup -1} and is attributed to the Ni-O stretching mode and doped samples show a blue shift. The dielectric constants at about 1 Hz are measured to be about 1.795,more » 1.030, 0.442, and 0.302 × 10{sup 3} Ni{sub 1-x}Sn{sub x}O (x = 0.05, 0.1, 0.15, 0.2), respectively. The dielectric constant in nanoparticles of doped Ni{sub 1-x}Sn{sub x}O is three orders of magnitude higher as compared to pure NiO ceramics. The nature of magnetization - applied field (M-H) infers paramagnetic behaviour for Sn doped NiO nanoparticles.« less

First-principles calculations of the structural, electronic, optical and thermal properties of the BNxAs1-x alloys

NASA Astrophysics Data System (ADS)

Hamioud, L.; Boumaza, A.; Touam, S.; Meradji, H.; Ghemid, S.; El Haj Hassan, F.; Khenata, R.; Omran, S. Bin

2016-06-01

The present paper aims to study the structural, electronic, optical and thermal properties of the boron nitride (BN) and BAs bulk materials as well as the BNxAs1-x ternary alloys by employing the full-potential-linearised augmented plane wave method within the density functional theory. The structural properties are determined using the Wu-Cohen generalised gradient approximation that is based on the optimisation of the total energy. For band structure calculations, both the Wu-Cohen generalised gradient approximation and the modified Becke-Johnson of the exchange-correlation energy and potential, respectively, are used. We investigated the effect of composition on the lattice constants, bulk modulus and band gap. Deviations of the lattice constants and the bulk modulus from the Vegard's law and the linear concentration dependence, respectively, were observed for the alloys where this result allows us to explain some specific behaviours in the electronic properties of the alloys. For the optical properties, the calculated refractive indices and the optical dielectric constants were found to vary nonlinearly with the N composition. Finally, the thermal effect on some of the macroscopic properties was predicted using the quasi-harmonic Debye model in which the lattice vibrations are taken into account.

Structural stability, elastic and thermodynamic properties of Au-Cu alloys from first-principles calculations

NASA Astrophysics Data System (ADS)

Kong, Ge-Xing; Ma, Xiao-Juan; Liu, Qi-Jun; Li, Yong; Liu, Zheng-Tang

2018-03-01

Using first-principles calculations method based on density functional theory (DFT) with the Perdew-Burke-Ernzerhof (PBE) implementation of the generalized gradient approximation (GGA), we investigate the structural, elastic and thermodynamic properties of gold-copper intermetallic compounds (Au-Cu ICs). The calculated lattice parameters are in excellent agreement with experimental data. The elastic constants show that all the investigated Au-Cu alloys are mechanically stable. Elastic properties, including the shear modulus, Young's modulus, Poisson's ratio and Pugh's indicator, of the intermetallic compounds are evaluated and discussed, with special attention to the remarkable anisotropy displayed by Au-Cu ICs. Thermodynamic and transport properties including the Debye temperature, thermal conductivity and melting point are predicted from the averaged sound velocity and elastic moduli, using semi-empirical formulas.

Bounds on the entanglement entropy of droplet states in the XXZ spin chain

NASA Astrophysics Data System (ADS)

Beaud, V.; Warzel, S.

2018-01-01

We consider a class of one-dimensional quantum spin systems on the finite lattice Λ ⊂Z , related to the XXZ spin chain in its Ising phase. It includes in particular the so-called droplet Hamiltonian. The entanglement entropy of energetically low-lying states over a bipartition Λ = B ∪ Bc is investigated and proven to satisfy a logarithmic bound in terms of min{n, |B|, |Bc|}, where n denotes the maximal number of down spins in the considered state. Upon addition of any (positive) random potential, the bound becomes uniformly constant on average, thereby establishing an area law. The proof is based on spectral methods: a deterministic bound on the local (many-body integrated) density of states is derived from an energetically motivated Combes-Thomas estimate.

Flattening and manipulation of the electronic structure of h-BN/Rh(111) nanomesh upon Sn intercalation

NASA Astrophysics Data System (ADS)

Sugiyama, Yuya; Bernard, Carlo; Okuyama, Yuma; Ideta, Shin-ichiro; Tanaka, Kiyohisa; Greber, Thomas; Hirahara, Toru

2018-06-01

We have deposited Sn on corrugated hexagonal boron nitride (h-BN) nanomeshs formed on Rh(111) and found that Sn atoms are intercalated between h-BN and Rh, flattening the h-BN. Our reflection high-energy electron diffraction (RHEED) analysis showed that the average in-plane lattice constant of h-BN increases due to the loss of the corrugation. Furthermore, electronic structure measurements based on angle-resolved photoemission spectroscopy (ARPES) showed that the h-BN π band width increases significantly while the σ band width does not change as much. These behaviors were partly different from previous reports on the intercalation of h-BN/Rh system. Our results offer a novel, simple method to control the electronic structure of h-BN.

Influence of internal electric fields on bonding and properties of impurities in insulators: Mn2+ in LiBaF3 and normal perovskites

NASA Astrophysics Data System (ADS)

Trueba, A.; García-Lastra, J. M.; Barriuso, M. T.; Aramburu, J. A.; Moreno, M.

2008-08-01

Although in LiBaF3:Mn2+ the impurity replaces Li+ thus forming octahedral MnF64- units the experimental hyperfine and anisotropic superhyperfine constants and the energies of d-d optical transitions do not fit into the pattern observed for Mn2+ -doped normal perovskite lattices. Seeking to look into this relevant issue first-principles calculations in the framework of the density-functional theory have been carried out for MnF64- complexes embedded in both KMgF3 and LiBaF3 host lattices which display normal and inverted perovskite structures respectively. The present calculations lead to a value of the equilibrium Mn2+-F- distance, RI , which is the same for both host lattices within 0.015Å . Despite this fact and in agreement with experimental data the calculated values of both the anisotropic superhyperfine constant, Ap , and the cubic-field splitting parameter, 10Dq, for LiBaF3:Mn2+ are found to be higher than those for KMgF3:Mn2+ while Racah parameters are a bit higher for the latter case. All these results, and also the 3% reduction undergone by the hyperfine constant on passing from KMgF3:Mn2+ to LiBaF3:Mn2+ are shown to be connected with a parallel increase in the covalency. These surprising results, which cannot be ascribed to a different RI value, are shown to arise from the internal electric field, ER , due to all lattice ions lying outside the MnF64- complex. Although, according to symmetry, ER is null at Mn2+ site this is shown to be not true in the neighborhood of ligands for the LiBaF3 host lattice. The quite different shape of ER in normal and inverted perovskite lattices is shown to be already understood considering only the first two shells surrounding the MnF64- complex. The present results demonstrate that the traditional ligand field theory fails to understand the changes undergone by optical and magnetic parameters of a complex when a host lattice is replaced by another one which is not isomorphous. The relevance of present conclusions for understanding the color of Cr3+ -based gemstones is also underlined.

A consumer`s guide to lattice QCD results

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

DeGrand, T.

1994-12-01

The author presents an overview of recent lattice QCD results on hadron spectroscopy and matrix elements. Case studies include light quark spectroscopy, the determination of {alpha}{sub s} from heavy quark spectroscopy, the D-meson decay constant, a calculation of the Isgur-Wise function, and some examples of the (lack of) effect of sea quarks on matrix elements. The review is intended for the nonexpert.

Lattice Response Functions of Imperfect Crystals: Effects Due to a Local Change of Mass and Short-Range Interaction

NASA Astrophysics Data System (ADS)

Benedek, G.; Nardelli, G. F.

1967-03-01

Lattice response functions, such as the thermal conductivity and dielectric susceptibility of an imperfect crystal with rocksalt structure, are evaluated in terms of the irreducible T matrix accounting for the phonon scattering. It is shown that the effect of defects on thermal conductivity and dielectric susceptibility can be accounted for by expressions which have essentially the same structure. The T matrix for a defect which affects both the mass and the short-range interaction is analyzed according to the irreducible representations of the point group which pertains to the perturbation, and the resonance conditions for Γ1, Γ12, and Γ15 irreducible representations are considered in detail for any positive impurity in KBr crystals. Hardy's deformation-dipole (DD) model is employed for the description of the host-lattice dynamics. A comparison is made with simplified models, such as diatomic linear chains with nearest-neighbor interaction; it is shown that in polar crystals an effective-force constant has to be used in order to give a reliable description of the short-range interaction between the impurity and the host lattice. An attempt is made to define such effective force constants in the framework of the DD model. The numerical calculations concern positive monovalent impurities in KBr crystals. Γ1, Γ12, and Γ15 resonance frequencies are evaluated as a function of the change of mass and nearest-neighbor force constant. For KBr:Li+ and KBr:Ag+ we also evaluate the band shape of the absorption spectrum at infrared frequencies; good agreement is found between the theoretical prediction and the experimental data on KBr:Li+. It is shown that some structures actually observed in the spectrum are due to peaks in the projected density of states of the host lattice, and have nothing to do with resonance scattering. Good agreement is found between the impurity-host-lattice interaction as estimated from a priori calculations and as deduced by fitting the Γ15 resonance frequency to the experimental data. A simple explanation of the off-center position of small ions is also suggested. Finally, concentration and stress effects on the absorption coefficient are briefly discussed.

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.

Charmed and light pseudoscalar meson decay constants from four-flavor lattice QCD with physical light quarks

DOE PAGES

Bazavov, A.; Bernard, C.; Komijani, J.; ...

2014-10-30

We compute the leptonic decay constants f D+, f Ds , and f K+, and the quark-mass ratios m c=m s and m s=m l in unquenched lattice QCD using the experimentally determined value of f π+ for normalization. We use the MILC Highly Improved Staggered Quark (HISQ) ensembles with four dynamical quark flavors -- up, down, strange, and charm -- and with both physical and unphysical values of the light sea-quark masses. The use of physical pions removes the need for a chiral extrapolation, thereby eliminating a significant source of uncertainty in previous calculations. Four different lattice spacing ranging from a ≈ 0:06 fm to 0:15 fm are included in the analysis to control the extrapolation to the continuum limit. Our primary results are f D+ = 212:6(0:4)more » $$(^{+1.0}_{-1.2})$$ MeV, f Ds = 249:0(0:3)$$(^{+1.1}_{-1.5})$$ MeV, and f Ds/f D+ = 1:1712(10)$$(^{+29}_{-32})$$, where the errors are statistical and total systematic, respectively. The errors on our results for the charm decay constants and their ratio are approximately two to four times smaller than those of the most precise previous lattice calculations. We also obtain f K+/ f π+ = 1:1956(10)$$(^{+26}_{-18})$$, updating our previous result, and determine the quark-mass ratios m s/m l = 27:35(5)$$(^{+10}_{-7})$$ and m c/m s = 11:747(19)$$(^{+59}_{-43})$$. When combined with experimental measurements of the decay rates, our results lead to precise determinations of the CKM matrix elements !Vus! = 0:22487(51)(29)(20)(5), !Vcd! = 0:217(1)(5)(1) and !Vcs! = 1:010(5)(18)(6), where the errors are from this calculation of the decay constants, the uncertainty in the experimental decay rates, structure-dependent electromagnetic corrections, and, in the case of !Vus!, the uncertainty in |Vud|, respectively.« less

An Anionic Phospholipid Enables the Hydrophobic Surfactant Proteins to Alter Spontaneous Curvature

PubMed Central

Chavarha, Mariya; Loney, Ryan W.; Rananavare, Shankar B.; Hall, Stephen B.

2013-01-01

The hydrophobic surfactant proteins, SP-B and SP-C, greatly accelerate the adsorption of the surfactant lipids to an air/water interface. Previous studies of factors that affect curvature suggest that vesicles may adsorb via a rate-limiting structure with prominent negative curvature, in which the hydrophilic face of the lipid leaflets is concave. To determine if SP-B and SP-C might promote adsorption by inducing negative curvature, we used small-angle x-ray scattering to test whether the physiological mixture of the two proteins affects the radius of cylindrical monolayers in the inverse hexagonal phase. With dioleoyl phosphatidylethanolamine alone, the proteins had no effect on the hexagonal lattice constant, suggesting that the proteins fail to insert into the cylindrical monolayers. The surfactant lipids also contain ∼10% anionic phospholipids, which might allow incorporation of the cationic proteins. With 10% of the anionic dioleoyl phosphatidylglycerol added to dioleoyl phosphatidylethanolamine, the proteins induced a dose-related decrease in the hexagonal lattice constant. At 30°C, the reduction reached a maximum of 8% relative to the lipids alone at ∼1% (w/w) protein. Variation of NaCl concentration tested whether the effect of the protein represented a strictly electrostatic effect that screening by electrolyte would eliminate. With concentrations up to 3 M NaCl, the dose-related change in the hexagonal lattice constant decreased but persisted. Measurements at different hydrations determined the location of the pivotal plane and proved that the change in the lattice constant produced by the proteins resulted from a shift in spontaneous curvature. These results provide the most direct evidence yet that the surfactant proteins can induce negative curvature in lipid leaflets. This finding supports the model in which the proteins promote adsorption by facilitating the formation of a negatively curved, rate-limiting structure. PMID:23442910

Levitation of current carrying states in the lattice model for the integer quantum Hall effect.

PubMed

Koschny, T; Potempa, H; Schweitzer, L

2001-04-23

The disorder driven quantum Hall to insulator transition is investigated for a two-dimensional lattice model. The Hall conductivity and the localization length are calculated numerically near the transition. For uncorrelated and weakly correlated disorder potentials the current carrying states are annihilated by the negative Chern states originating from the band center. In the presence of correlated disorder potentials with correlation length larger than approximately half the lattice constant the floating up of the critical states in energy without merging is observed. This behavior is similar to the levitation scenario proposed for the continuum model.

Lattice dynamics and thermoelectric properties of nanocrystalline silicon-germanium alloys: Lattice dynamics and thermoelectric properties of nc Si-Ge alloys

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

Claudio, Tania; Stein, Niklas; Petermann, Nils

2015-10-26

The lattice dynamics and thermoelectric properties of sintered phosphorus-doped nanostructured silicon–germanium alloys obtained by gas-phase synthesis were studied. Measurements of the density of phonon states by inelastic neutron scattering were combined with measurements of the elastic constants and the low-temperature heat capacity. A strong influence of nanostructuring and alloying on the lattice dynamics was observed. The thermoelectric transport properties of samples with different doping as well as samples sintered at different temperature were characterized between room temperature and 1000°C. A peak figure of merit zT=0.88 at 900°C is observed and is comparatively insensitive to the aforementioned parameter variations.

First-Principles Lattice Dynamics Method for Strongly Anharmonic Crystals

NASA Astrophysics Data System (ADS)

Tadano, Terumasa; Tsuneyuki, Shinji

2018-04-01

We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory, and temperature-dependent phonon frequencies can be calculated efficiently by incorporating recent numerical techniques to estimate anharmonic force constants. The validity of our approach is demonstrated through applications to cubic strontium titanate, where overall good agreement with experimental data is obtained for phonon frequencies and lattice thermal conductivity. We also show the feasibility of highly accurate calculations based on a hybrid exchange-correlation functional within the present framework. Our method provides a new way of studying lattice dynamics in severely anharmonic materials where the standard harmonic approximation and the perturbative approach break down.

Dynamic Deformation of Vortex Lattice in the Hollow Superconducting YBaCuO Cylinder

NASA Astrophysics Data System (ADS)

Babayan, V. H.; Ayvazyan, M. T.; Kteyan, A. A.; Vardanyan, R. A.

The elastic and viscous properties of vortex lattice in ceramic YBaCuO are studied by the measurements of ac response U in the cavity of the hollow cylinder placed in the magnetic field H aligned along the cylinder's axis. It is observed that the U(H) dependence is reaching saturation with increase of magnetic field. We interpret this effect by nonlocality of the vortex lattice elastic constants. Based on the analysis of the response dependence on excitation frequency, we conclude that vortex lattice deformation vector decreases at higher frequencies. The amplitude-frequency characteristics of the response indicate that vortices perform overdamped oscillations. The estimated damping coefficient value exceeds the evaluation by Bardeen-Stephen theory.

Lattice Boltzmann model for numerical relativity.

PubMed

Ilseven, E; Mendoza, M

2016-02-01

In the Z4 formulation, Einstein equations are written as a set of flux conservative first-order hyperbolic equations that resemble fluid dynamics equations. Based on this formulation, we construct a lattice Boltzmann model for numerical relativity and validate it with well-established tests, also known as "apples with apples." Furthermore, we find that by increasing the relaxation time, we gain stability at the cost of losing accuracy, and by decreasing the lattice spacings while keeping a constant numerical diffusivity, the accuracy and stability of our simulations improve. Finally, in order to show the potential of our approach, a linear scaling law for parallelization with respect to number of CPU cores is demonstrated. Our model represents the first step in using lattice kinetic theory to solve gravitational problems.

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

Frølich, S.; Leemreize, H.; Jakus, A.

A model sample consisting of two different hydroxyapatite (hAp) powders was used as a bone phantom to investigate the extent to which X-ray diffraction tomography could map differences in hAp lattice constants and crystallite size. The diffraction data were collected at beamline 1-ID, the Advanced Photon Source, using monochromatic 65 keV X-radiation, a 25 × 25 µm pinhole beam and translation/rotation data collection. The diffraction pattern was reconstructed for each volume element (voxel) in the sample, and Rietveld refinement was used to determine the hAp lattice constants. The crystallite size for each voxel was also determined from the 00.2 hApmore » diffraction peak width. The results clearly show that differences between hAp powders could be measured with diffraction tomography.« less

The ϱ-ππ coupling constant in lattice gauge theory

NASA Astrophysics Data System (ADS)

Gottlieb, Steven; MacKenzie, Paul B.; Thacker, H. B.; Weingarten, Don

1984-01-01

We present a method for studying hadronic transitions in lattice gauge theory which requires computer time comparable to that required by recent hadron spectrum calculations. This method is applied to a calculation of the decay ϱ-->ππ. On leave from the Department of Physics, Indiana University, Bloomington, IN 47405, USA. Address after September 1, 1983: IBM, T.J. Watson Research Center, Yorktown Heights, NY 10598, USA.

Molecular Dynamics Simulation Studies of Fracture in Two Dimensions

DTIC Science & Technology

1980-05-01

reversibility of trajectories. The microscopic elastic constants, dispersion relation and phonon spectrum of the system were determined by lattice dynamics. These... linear elasticity theory of a two-dimensional crack embedded in an infinite medium. System con- sists of 436 particles arranged in a tri- angular lattice ...satisfying these demands. In evaluating the mechanical energy of his model, Griffith used a result from linear elasticity theory, namely that for any body

Tadpole-improved SU(2) lattice gauge theory

NASA Astrophysics Data System (ADS)

Shakespeare, Norman H.; Trottier, Howard D.

1999-01-01

A comprehensive analysis of tadpole-improved SU(2) lattice gauge theory is made. Simulations are done on isotropic and anisotropic lattices, with and without improvement. Two tadpole renormalization schemes are employed, one using average plaquettes, the other using mean links in the Landau gauge. Simulations are done with spatial lattice spacings as in the range of about 0.1-0.4 fm. Results are presented for the static quark potential, the renormalized lattice anisotropy at/as (where at is the ``temporal'' lattice spacing), and for the scalar and tensor glueball masses. Tadpole improvement significantly reduces discretization errors in the static quark potential and in the scalar glueball mass, and results in very little renormalization of the bare anisotropy that is input to the action. We also find that tadpole improvement using mean links in the Landau gauge results in smaller discretization errors in the scalar glueball mass (as well as in the static quark potential), compared to when average plaquettes are used. The possibility is also raised that further improvement in the scalar glueball mass may result when the coefficients of the operators which correct for discretization errors in the action are computed beyond the tree level.

Fast algorithms for chiral fermions in 2 dimensions

NASA Astrophysics Data System (ADS)

Hyka (Xhako), Dafina; Osmanaj (Zeqirllari), Rudina

2018-03-01

In lattice QCD simulations the formulation of the theory in lattice should be chiral in order that symmetry breaking happens dynamically from interactions. In order to guarantee this symmetry on the lattice one uses overlap and domain wall fermions. On the other hand high computational cost of lattice QCD simulations with overlap or domain wall fermions remains a major obstacle of research in the field of elementary particles. We have developed the preconditioned GMRESR algorithm as fast inverting algorithm for chiral fermions in U(1) lattice gauge theory. In this algorithm we used the geometric multigrid idea along the extra dimension.The main result of this work is that the preconditioned GMRESR is capable to accelerate the convergence 2 to 12 times faster than the other optimal algorithms (SHUMR) for different coupling constant and lattice 32x32. Also, in this paper we tested it for larger lattice size 64x64. From the results of simulations we can see that our algorithm is faster than SHUMR. This is a very promising result that this algorithm can be adapted also in 4 dimension.

Experimental evidence for a chiral symmetry-breaking mechanism in aspartic acid: Lattice and sub-lattice matching

NASA Astrophysics Data System (ADS)

Teschke, Omar; Soares, David Mendez

2017-10-01

A mother crystal formed from a transient molecular structure of (D+L) aspartic acid in solution is reported. Hexagonal structures with a lattice constant of 1.04 nm were crystallized from a solution in which three aspartic acid species coexist: right- and left-handed enantiomorphs, denoted D-aspartic and L-aspartic, respectively, and transitory (D+L) aspartic acid specie. Atomic force microscopy images of the crystalline deposits reveal domains of the transitory (D+L) aspartic acid crystal forming the substrate deposit on silicon wafers, and on top of this hexagonal lattice only L-aspartic acid is observed to conform and crystallize. A preferential crystallization mechanism is then observed for (D+L) aspartic acid crystals that seed only L-aspartic deposits by the geometrical matching of their multiple hexagonal lattice structures with periodicities of 1.04 nm and 0.52 nm, respectively.

Critical points of the O(n) loop model on the martini and the 3-12 lattices

NASA Astrophysics Data System (ADS)

Ding, Chengxiang; Fu, Zhe; Guo, Wenan

2012-06-01

We derive the critical line of the O(n) loop model on the martini lattice as a function of the loop weight n basing on the critical points on the honeycomb lattice conjectured by Nienhuis [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.49.1062 49, 1062 (1982)]. In the limit n→0 we prove the connective constant μ=1.7505645579⋯ of self-avoiding walks on the martini lattice. A finite-size scaling analysis based on transfer matrix calculations is also performed. The numerical results coincide with the theoretical predictions with a very high accuracy. Using similar numerical methods, we also study the O(n) loop model on the 3-12 lattice. We obtain similarly precise agreement with the critical points given by Batchelor [J. Stat. Phys.JSTPBS0022-471510.1023/A:1023065215233 92, 1203 (1998)].

BInGaN alloys nearly lattice-matched to GaN for high-power high-efficiency visible LEDs

NASA Astrophysics Data System (ADS)

Williams, Logan; Kioupakis, Emmanouil

2017-11-01

InGaN-based visible light-emitting diodes (LEDs) find commercial applications for solid-state lighting and displays, but lattice mismatch limits the thickness of InGaN quantum wells that can be grown on GaN with high crystalline quality. Since narrower wells operate at a higher carrier density for a given current density, they increase the fraction of carriers lost to Auger recombination and lower the efficiency. The incorporation of boron, a smaller group-III element, into InGaN alloys is a promising method to eliminate the lattice mismatch and realize high-power, high-efficiency visible LEDs with thick active regions. In this work, we apply predictive calculations based on hybrid density functional theory to investigate the thermodynamic, structural, and electronic properties of BInGaN alloys. Our results show that BInGaN alloys with a B:In ratio of 2:3 are better lattice matched to GaN compared to InGaN and, for indium fractions less than 0.2, nearly lattice matched. Deviations from Vegard's law appear as bowing of the in-plane lattice constant with respect to composition. Our thermodynamics calculations demonstrate that the solubility of boron is higher in InGaN than in pure GaN. Varying the Ga mole fraction while keeping the B:In ratio constant enables the adjustment of the (direct) gap in the 1.75-3.39 eV range, which covers the entire visible spectrum. Holes are strongly localized in non-bonded N 2p states caused by local bond planarization near boron atoms. Our results indicate that BInGaN alloys are promising for fabricating nitride heterostructures with thick active regions for high-power, high-efficiency LEDs.

Monte Carlo investigations on surface elastic energy of spin-crossover solids: Direct access to image pressure and the Eshelby constant

NASA Astrophysics Data System (ADS)

Boukheddaden, Kamel

2013-10-01

We present theoretical investigations on surface elastic energy in spin-crossover (SC) solids studied in the frame of a microscopic elastic model, coupling spin, and lattice deformations. Although surface energy plays a crucial role in driving the SC transition, specific quantitative investigations on its effect have been neglected in most of the recent theoretical works based on atomistic descriptions of the SC transitions, resolved by Monte Carlo or by molecular dynamics simulations. Here, we perform a quantitative study of the surface energy resulting from an inserted high-spin (HS) domain in a low-spin (LS) lattice. This situation may be produced experimentally in SC solids, at low temperature, through a photoexcitation by a single pulse laser shot. We demonstrate that the surface energy depends on the ratio between the local molecular volume misfit (between the LS and HS sites) δυ and the lattice volume V, such as Esurf˜δυ2/V for the HS atom at the center of lattice, while it is Esurf˜δυ2/L (L is the length of the lattice) in the case of the HS atom located on the edge of the lattice. We then derived the image pressure (negative in the case of embedded dilatation centers) through the work of the free surface atoms and evaluated the Eshelby constant, which was found equal to γ˜1.90, in very good agreement with the available data of literature. Energetic configuration diagrams in the homogeneous (HS and LS) and heterogeneous (coexistence of HS and LS) are calculated, from which estimations of the macroscopic bulk modulus were deduced.

Renormalization of quark propagators from twisted-mass lattice QCD at N{sub f}=2

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

Blossier, B.; Boucaud, Ph.; Pene, O.

2011-04-01

We present results concerning the nonperturbative evaluation of the renormalization constant for the quark field, Z{sub q}, from lattice simulations with twisted-mass quarks and three values of the lattice spacing. We use the regularization-invariant momentum-subtraction (RI'-MOM) scheme. Z{sub q} has very large lattice spacing artefacts; it is considered here as a test bed to elaborate accurate methods which will be used for other renormalization constants. We recall and develop the nonperturbative correction methods and propose tools to test the quality of the correction. These tests are also applied to the perturbative correction method. We check that the lattice-spacing artefacts indeedmore » scale as a{sup 2}p{sup 2}. We then study the running of Z{sub q} with particular attention to the nonperturbative effects, presumably dominated by the dimension-two gluon condensate in Landau gauge. We show indeed that this effect is present, and not small. We check its scaling in physical units, confirming that it is a continuum effect. It gives a {approx}4% contribution at 2 GeV. Different variants are used in order to test the reliability of our result and estimate the systematic uncertainties. Finally, combining all our results and using the known Wilson coefficient of , we find g{sup 2}({mu}{sup 2}){sub {mu}}{sup 2}{sub CM}=2.01(11)({sub -0.73}{sup +0.61})GeV{sup 2} at {mu}=10 GeV, the local operator A{sup 2} being renormalized in the MS scheme. This last result is in fair agreement within uncertainties with the value independently extracted from the strong coupling constant. We convert the nonperturbative part of Z{sub q} from the regularization-invariant momentum-subtraction (RI'-MOM) scheme to MS. Our result for the quark field renormalization constant in the MS scheme is Z{sub q} {sup MS} {sup pert}((2 GeV){sup 2},g{sub bare}{sup 2})=0.750(3)(7)-0.313(20)(g{sub bare}{sup 2}-1.5) for the perturbative contribution and Z{sub q}{sup MSnonperturbative}((2 GeV){sup 2},g{sub bare}{sup 2})=0.781(6)(21)-0.313(20)(g{sub bare}{sup 2}-1.5) when the nonperturbative contribution is included.« less

Manipulating Electromagnetic Local Density of States by Graphene Plasmonics

DTIC Science & Technology

2015-07-01

1) where h̄ is the reduced Plank’s constant, fd() =( e(−μc)/kBT + 1 )−1 is the Fermi - Dirac distribution , and kB is the Boltzmann’s constant...sheet of carbon atoms bonded in a honeycomb lattice. Due to a unique energy-momentum relationship, electrons in graphene behave like Dirac fermions [6

Effective dynamics of a random walker on a heterogeneous ring: Exact results

NASA Astrophysics Data System (ADS)

Masharian, S. R.

2018-07-01

In this paper, by considering a biased random walker hopping on a one-dimensional lattice with a ring geometry, we investigate the fluctuations of the speed of the random walker. We assume that the lattice is heterogeneous i.e. the hopping rate of the random walker between the first and the last lattice sites is different from the hopping rate of the random walker between the other links of the lattice. Assuming that the average speed of the random walker in the steady-state is v∗, we have been able to find the unconditional effective dynamics of the random walker where the absolute value of the average speed of the random walker is -v∗. Using a perturbative method in the large system-size limit, we have also been able to show that the effective hopping rates of the random walker near the defective link are highly site-dependent.

Mean link versus average plaquette tadpoles in lattice NRQCD

NASA Astrophysics Data System (ADS)

Shakespeare, Norman H.; Trottier, Howard D.

1999-03-01

We compare mean-link and average plaquette tadpole renormalization schemes in the context of the quarkonium hyperfine splittings in lattice NRQCD. Simulations are done for the three quarkonium systems c overlinec, b overlinec, and b overlineb. The hyperfine splittings are computed both at leading and at next-to-leading order in the relativistic expansion. Results are obtained at a large number of lattice spacings. A number of features emerge, all of which favor tadpole renormalization using mean links. This includes much better scaling of the hyperfine splittings in the three quarkonium systems. We also find that relativistic corrections to the spin splittings are smaller with mean-link tadpoles, particularly for the c overlinec and b overlinec systems. We also see signs of a breakdown in the NRQCD expansion when the bare quark mass falls below about one in lattice units (with the bare quark masses turning out to be much larger with mean-link tadpoles).

Non-Markovian effects in the first-passage dynamics of obstructed tracer particle diffusion in one-dimensional systems

NASA Astrophysics Data System (ADS)

Forsling, Robin; Sanders, Lloyd P.; Ambjörnsson, Tobias; Lizana, Ludvig

2014-09-01

The standard setup for single-file diffusion is diffusing particles in one dimension which cannot overtake each other, where the dynamics of a tracer (tagged) particle is of main interest. In this article, we generalize this system and investigate first-passage properties of a tracer particle when flanked by identical crowder particles which may, besides diffuse, unbind (rebind) from (to) the one-dimensional lattice with rates koff (kon). The tracer particle is restricted to diffuse with rate kD on the lattice and the density of crowders is constant (on average). The unbinding rate koff is our key parameter and it allows us to systematically study the non-trivial transition between the completely Markovian case (koff ≫ kD) to the non-Markovian case (koff ≪ kD) governed by strong memory effects. This has relevance for several quasi one-dimensional systems. One example is gene regulation where regulatory proteins are searching for specific binding sites on a crowded DNA. We quantify the first-passage time distribution, f (t) (t is time), numerically using the Gillespie algorithm, and estimate f (t) analytically. In terms of koff (keeping kD fixed), we study the transition between the two known regimes: (i) when koff ≫ kD the particles may effectively pass each other and we recover the single particle result f (t) ˜ t-3/2, with a reduced diffusion constant; (ii) when koff ≪ kD unbinding is rare and we obtain the single-file result f (t) ˜ t-7/4. The intermediate region displays rich dynamics where both the characteristic f (t) - peak and the long-time power-law slope are sensitive to koff.

Magnetic-film atom chip with 10 μm period lattices of microtraps for quantum information science with Rydberg atoms

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

Leung, V. Y. F.; Complex Photonic Systems; Pijn, D. R. M.

2014-05-15

We describe the fabrication and construction of a setup for creating lattices of magnetic microtraps for ultracold atoms on an atom chip. The lattice is defined by lithographic patterning of a permanent magnetic film. Patterned magnetic-film atom chips enable a large variety of trapping geometries over a wide range of length scales. We demonstrate an atom chip with a lattice constant of 10 μm, suitable for experiments in quantum information science employing the interaction between atoms in highly excited Rydberg energy levels. The active trapping region contains lattice regions with square and hexagonal symmetry, with the two regions joined atmore » an interface. A structure of macroscopic wires, cutout of a silver foil, was mounted under the atom chip in order to load ultracold {sup 87}Rb atoms into the microtraps. We demonstrate loading of atoms into the square and hexagonal lattice sections simultaneously and show resolved imaging of individual lattice sites. Magnetic-film lattices on atom chips provide a versatile platform for experiments with ultracold atoms, in particular for quantum information science and quantum simulation.« less

Light-trapping optimization in wet-etched silicon photonic crystal solar cells

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

Eyderman, Sergey, E-mail: sergey.eyderman@utoronto.ca; John, Sajeev; Department of Physics, King Abdul-Aziz University, Jeddah

2015-07-14

We demonstrate, by numerical solution of Maxwell's equations, near-perfect solar light-trapping and absorption over the 300–1100 nm wavelength band in silicon photonic crystal (PhC) architectures, amenable to fabrication by wet-etching and requiring less than 10 μm (equivalent bulk thickness) of crystalline silicon. These PhC's consist of square lattices of inverted pyramids with sides comprised of various (111) silicon facets and pyramid center-to-center spacing in the range of 1.3–2.5 μm. For a wet-etched slab with overall height H = 10 μm and lattice constant a = 2.5 μm, we find a maximum achievable photo-current density (MAPD) of 42.5 mA/cm{sup 2}, falling not far from 43.5 mA/cm{sup 2}, correspondingmore » to 100% solar absorption in the range of 300–1100 nm. We also demonstrate a MAPD of 37.8 mA/cm{sup 2} for a thinner silicon PhC slab of overall height H = 5 μm and lattice constant a = 1.9 μm. When H is further reduced to 3 μm, the optimal lattice constant for inverted pyramids reduces to a = 1.3 μm and provides the MAPD of 35.5 mA/cm{sup 2}. These wet-etched structures require more than double the volume of silicon, in comparison to the overall mathematically optimum PhC structure (consisting of slanted conical pores), to achieve the same degree of solar absorption. It is suggested these 3–10 μm thick structures are valuable alternatives to currently utilized 300 μm-thick textured solar cells and are suitable for large-scale fabrication by wet-etching.« less

Electromagnetic coupling and array packing induce exchange of dominance on complex modes in 3D periodic arrays of spheres with large permittivity

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

Campione, Salvatore; Capolino, Filippo

In this study, we investigate the effect on wave propagation of array packing and electromagnetic coupling between spheres in a three-dimensional (3D) lattice of microspheres with large permittivity that exhibit strong magnetic polarizability. We report on the complex wavenumber of Bloch waves in the lattice when each sphere is assumed to possess both electric and magnetic dipoles and full electromagnetic coupling is accounted for. While for small material-filling fractions we always determine one dominant mode with low attenuation constant, the same does not happen for large filling fractions, when electromagnetic coupling is included. In the latter case we peculiarly observemore » two dominant modes with low attenuation constant, dominant in different frequency ranges. The filling fraction threshold for which two dominant modes appear varies for different metamaterial constituents, as proven by considering spheres made by either titanium dioxide or lead telluride. As further confirmation of our findings, we retrieve the complex propagation constant of the dominant mode(s) via a field fitting procedure employing two sets of waves (direct and reflected) pertaining to two distinct modes, strengthening the presence of the two distinct dominant modes for increasing filling fractions. However, given that one mode only, with transverse polarization, at any given frequency, is dominant and able to propagate inside the lattice, we are able to accurately treat the metamaterial that is known to exhibit artificial magnetism as a homogeneous material with effective parameters, such as the refractive index. Results clearly show that the account of both electric and magnetic scattering processes in evaluating all electromagnetic intersphere couplings is essential for a proper description of the electromagnetic propagation in lattices.« less

Electromagnetic coupling and array packing induce exchange of dominance on complex modes in 3D periodic arrays of spheres with large permittivity

DOE PAGES

Campione, Salvatore; Capolino, Filippo

2016-01-25

In this study, we investigate the effect on wave propagation of array packing and electromagnetic coupling between spheres in a three-dimensional (3D) lattice of microspheres with large permittivity that exhibit strong magnetic polarizability. We report on the complex wavenumber of Bloch waves in the lattice when each sphere is assumed to possess both electric and magnetic dipoles and full electromagnetic coupling is accounted for. While for small material-filling fractions we always determine one dominant mode with low attenuation constant, the same does not happen for large filling fractions, when electromagnetic coupling is included. In the latter case we peculiarly observemore » two dominant modes with low attenuation constant, dominant in different frequency ranges. The filling fraction threshold for which two dominant modes appear varies for different metamaterial constituents, as proven by considering spheres made by either titanium dioxide or lead telluride. As further confirmation of our findings, we retrieve the complex propagation constant of the dominant mode(s) via a field fitting procedure employing two sets of waves (direct and reflected) pertaining to two distinct modes, strengthening the presence of the two distinct dominant modes for increasing filling fractions. However, given that one mode only, with transverse polarization, at any given frequency, is dominant and able to propagate inside the lattice, we are able to accurately treat the metamaterial that is known to exhibit artificial magnetism as a homogeneous material with effective parameters, such as the refractive index. Results clearly show that the account of both electric and magnetic scattering processes in evaluating all electromagnetic intersphere couplings is essential for a proper description of the electromagnetic propagation in lattices.« less

First-Principles Calculations of Structural, Electronic and Optical Properties of Ternary Semiconductor Alloys ZAs x Sb1- x ( Z = B, Al, Ga, In)

NASA Astrophysics Data System (ADS)

Bounab, S.; Bentabet, A.; Bouhadda, Y.; Belgoumri, Gh.; Fenineche, N.

2017-08-01

We have investigated the structural and electronic properties of the BAs x Sb 1- x , AlAs x Sb 1- x , GaAs x Sb 1- x and InAs x Sb 1- x semiconductor alloys using first-principles calculations under the virtual crystal approximation within both the density functional perturbation theory and the pseudopotential approach. In addition the optical properties have been calculated by using empirical methods. The ground state properties such as lattice constants, both bulk modulus and derivative of bulk modulus, energy gap, refractive index and optical dielectric constant have been calculated and discussed. The obtained results are in reasonable agreement with numerous experimental and theoretical data. The compositional dependence of the lattice constant, bulk modulus, energy gap and effective mass of electrons for ternary alloys show deviations from Vegard's law where our results are in agreement with the available data in the literature.

Lattice-Matched Semiconductor Layers on Single Crystalline Sapphire Substrate

NASA Technical Reports Server (NTRS)

Choi, Sang; King, Glen; Park, Yeonjoon

2009-01-01

SiGe is an important semiconductor alloy for high-speed field effect transistors (FETs), high-temperature thermoelectric devices, photovoltaic solar cells, and photon detectors. The growth of SiGe layer is difficult because SiGe alloys have different lattice constants from those of the common Si wafers, which leads to a high density of defects, including dislocations, micro-twins, cracks, and delaminations. This innovation utilizes newly developed rhombohedral epitaxy of cubic semiconductors on trigonal substrates in order to solve the lattice mismatch problem of SiGe by using trigonal single crystals like sapphire (Al2O3) as substrate to give a unique growth-orientation to the SiGe layer, which is automatically controlled at the interface upon sapphire (0001). This technology is different from previous silicon on insulator (SOI) or SGOI (SiGe on insulator) technologies that use amorphous SiO2 as the growth plane. A cubic semiconductor crystal is a special case of a rhombohedron with the inter-planar angle, alpha = 90 deg. With a mathematical transformation, all rhombohedrons can be described by trigonal crystal lattice structures. Therefore, all cubic lattice constants and crystal planes (hkl) s can be transformed into those of trigonal crystal parameters. These unique alignments enable a new opportunity of perfect lattice matching conditions, which can eliminate misfit dislocations. Previously, these atomic alignments were thought to be impossible or very difficult. With the invention of a new x-ray diffraction measurement method here, growth of cubic semiconductors on trigonal crystals became possible. This epitaxy and lattice-matching condition can be applied not only to SiGe (111)/sapphire (0001) substrate relations, but also to other crystal structures and other materials, including similar crystal structures which have pointgroup rotational symmetries by 120 because the cubic (111) direction has 120 rotational symmetry. The use of slightly miscut (less than plus or minus 10 deg.) sapphire (0001) substrate can be used to improve epitaxial relationships better by providing attractive atomic steps in the epitaxial process.

Convex lattice polygons of fixed area with perimeter-dependent weights.

PubMed

Rajesh, R; Dhar, Deepak

2005-01-01

We study fully convex polygons with a given area, and variable perimeter length on square and hexagonal lattices. We attach a weight tm to a convex polygon of perimeter m and show that the sum of weights of all polygons with a fixed area s varies as s(-theta(conv))eK(t)square root(s) for large s and t less than a critical threshold tc, where K(t) is a t-dependent constant, and theta(conv) is a critical exponent which does not change with t. Using heuristic arguments, we find that theta(conv) is 1/4 for the square lattice, but -1/4 for the hexagonal lattice. The reason for this unexpected nonuniversality of theta(conv) is traced to existence of sharp corners in the asymptotic shape of these polygons.

InGaAlAsPN: A Materials System for Silicon Based Optoelectronics and Heterostructure Device Technologies

NASA Technical Reports Server (NTRS)

Broekaert, T. P. E.; Tang, S.; Wallace, R. M.; Beam, E. A., III; Duncan, W. M.; Kao, Y. -C.; Liu, H. -Y.

1995-01-01

A new material system is proposed for silicon based opto-electronic and heterostructure devices; the silicon lattice matched compositions of the (In,Ga,Al)-(As,P)N 3-5 compounds. In this nitride alloy material system, the bandgap is expected to be direct at the silicon lattice matched compositions with a bandgap range most likely to be in the infrared to visible. At lattice constants ranging between those of silicon carbide and silicon, a wider bandgap range is expected to be available and the high quality material obtained through lattice matching could enable applications such as monolithic color displays, high efficiency multi-junction solar cells, opto-electronic integrated circuits for fiber communications, and the transfer of existing 3-5 technology to silicon.

[On the relation between encounter rate and population density: Are classical models of population dynamics justified?].

PubMed

Nedorezov, L V

2015-01-01

A stochastic model of migrations on a lattice and with discrete time is considered. It is assumed that space is homogenous with respect to its properties and during one time step every individual (independently of local population numbers) can migrate to nearest nodes of lattice with equal probabilities. It is also assumed that population size remains constant during certain time interval of computer experiments. The following variants of estimation of encounter rate between individuals are considered: when for the fixed time moments every individual in every node of lattice interacts with all other individuals in the node; when individuals can stay in nodes independently, or can be involved in groups in two, three or four individuals. For each variant of interactions between individuals, average value (with respect to space and time) is computed for various values of population size. The samples obtained were compared with respective functions of classic models of isolated population dynamics: Verhulst model, Gompertz model, Svirezhev model, and theta-logistic model. Parameters of functions were calculated with least square method. Analyses of deviations were performed using Kolmogorov-Smirnov test, Lilliefors test, Shapiro-Wilk test, and other statistical tests. It is shown that from traditional point of view there are no correspondence between the encounter rate and functions describing effects of self-regulatory mechanisms on population dynamics. Best fitting of samples was obtained with Verhulst and theta-logistic models when using the dataset resulted from the situation when every individual in the node interacts with all other individuals.

Entropic Lattice Boltzmann Methods

DTIC Science & Technology

2001-12-10

model of fluid dynamics in one dimension, first considered by Renda et al. in 1997 [14]. Here the geometric picture involves a four dimensional polytope...convention of including constant terms in an extra column of the matrix, using the device of appending 1 to the column vector of unknowns. In general, there...we apply the entropic lattice Boltzmann method to a simple five-velocity model of fluid dynamics in one dimension, first considered by Renda et al

Unique Piezoelectric Properties of the Monoclinic Phase in Pb (Zr ,Ti )O3 Ceramics: Large Lattice Strain and Negligible Domain Switching

NASA Astrophysics Data System (ADS)

Fan, Longlong; Chen, Jun; Ren, Yang; Pan, Zhao; Zhang, Linxing; Xing, Xianran

2016-01-01

The origin of the excellent piezoelectric properties at the morphotropic phase boundary is generally attributed to the existence of a monoclinic phase in various piezoelectric systems. However, there exist no experimental studies that reveal the role of the monoclinic phase in the piezoelectric behavior in phase-pure ceramics. In this work, a single monoclinic phase has been identified in Pb (Zr ,Ti )O3 ceramics at room temperature by in situ high-energy synchrotron x-ray diffraction, and its response to electric field has been characterized for the first time. Unique piezoelectric properties of the monoclinic phase in terms of large intrinsic lattice strain and negligible domain switching have been observed. The extensional strain constant d33 and the transverse strain constant d31 are calculated to be 520 and -200 pm /V , respectively. These large piezoelectric coefficients are mainly due to the large intrinsic lattice strain, with very little extrinsic contribution from domain switching. The unique properties of the monoclinic phase provide new insights into the mechanisms responsible for the piezoelectric properties at the morphotropic phase boundary.

Theoretical study of orbital ordering induced structural phase transition in iron pnictides

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

Jena, Sushree Sangita, E-mail: sushree@iopb.res.in; Rout, G. C., E-mail: gcr@iopb.res.in; Panda, S. K., E-mail: skp@iopb.res.in

2016-05-06

We attribute the structural phase transition (SPT) in the parent compounds of the iron pnictides to orbital ordering. Due to anisotropy of the d{sub xz} and d{sub yz} orbitals in the xy plane, orbital ordering makes the orthorhombic structure more favorable and thus inducing the SPT. We consider a one band model Hamiltonian consisting of first and second-nearest-neighbor hopping of the electrons. We introduce Jahn-Tellar (JT) distortion in the system arising due to the orbital ordering present in this system. We calculate the electron Green’s function by using Zuvareb’s Green’s function technique and hence calculate an expression for the temperaturemore » dependent lattice strain which is computed numerically and self-consistently. The temperature dependent electron specific heat is calculated by minimizing the free energy of the system. The lattice strain is studied by varying the JT coupling and elastic constant of the system. The structural anomaly is studied through the electron occupation number and the specific heat by varying the physical parameters like JT coupling, lattice constant, chemical potential and hopping integrals of the system.« less

Motional timescale predictions by molecular dynamics simulations: Case study using proline and hydroxyproline sidechain dynamics

PubMed Central

Aliev, Abil E; Kulke, Martin; Khaneja, Harmeet S; Chudasama, Vijay; Sheppard, Tom D; Lanigan, Rachel M

2014-01-01

We propose a new approach for force field optimizations which aims at reproducing dynamics characteristics using biomolecular MD simulations, in addition to improved prediction of motionally averaged structural properties available from experiment. As the source of experimental data for dynamics fittings, we use 13C NMR spin-lattice relaxation times T1 of backbone and sidechain carbons, which allow to determine correlation times of both overall molecular and intramolecular motions. For structural fittings, we use motionally averaged experimental values of NMR J couplings. The proline residue and its derivative 4-hydroxyproline with relatively simple cyclic structure and sidechain dynamics were chosen for the assessment of the new approach in this work. Initially, grid search and simplexed MD simulations identified large number of parameter sets which fit equally well experimental J couplings. Using the Arrhenius-type relationship between the force constant and the correlation time, the available MD data for a series of parameter sets were analyzed to predict the value of the force constant that best reproduces experimental timescale of the sidechain dynamics. Verification of the new force-field (termed as AMBER99SB-ILDNP) against NMR J couplings and correlation times showed consistent and significant improvements compared to the original force field in reproducing both structural and dynamics properties. The results suggest that matching experimental timescales of motions together with motionally averaged characteristics is the valid approach for force field parameter optimization. Such a comprehensive approach is not restricted to cyclic residues and can be extended to other amino acid residues, as well as to the backbone. Proteins 2014; 82:195–215. © 2013 Wiley Periodicals, Inc. PMID:23818175

A program to compute three-dimensional subsonic unsteady aerodynamic characteristics using the doublet lattice method, L216 (DUBFLEX). Volume 2: Supplemental system design and maintenance document

NASA Technical Reports Server (NTRS)

Harrison, B. A.; Richard, M.

1979-01-01

The information necessary for execution of the digital computer program L216 on the CDC 6600 is described. L216 characteristics are based on the doublet lattice method. Arbitrary aerodynamic configurations may be represented with combinations of nonplanar lifting surfaces composed of finite constant pressure panel elements, and axially summetric slender bodies composed of constant pressure line elements. Program input consists of configuration geometry, aerodynamic parameters, and modal data; output includes element geometry, pressure difference distributions, integrated aerodynamic coefficients, stability derivatives, generalized aerodynamic forces, and aerodynamic influence coefficient matrices. Optionally, modal data may be input on magnetic field (tape or disk), and certain geometric and aerodynamic output may be saved for subsequent use.

Temperature dependent lattice constant of InSb above room temperature

NASA Astrophysics Data System (ADS)

Breivik, Magnus; Nilsen, Tron Arne; Fimland, Bjørn-Ove

2013-10-01

Using temperature dependent X-ray diffraction on two InSb single crystalline substrates, the bulk lattice constant of InSb was determined between 32 and 325 °C. A polynomial function was fitted to the data: a(T)=6.4791+3.28×10-5×T+1.02×10-8×T2 Å (T in °C), which gives slightly higher values than previously published (which go up to 62 °C). From the fit, the thermal expansion of InSb was calculated to be α(T)=5.062×10-6+3.15×10-9×T K-1 (T in °C). We found that the thermal expansion coefficient is higher than previously published values above 100 °C (more than 10% higher at 325 °C).

Spin-lattice relaxation-rate anomaly at structural phase transitions

NASA Astrophysics Data System (ADS)

Levanyuk, A. P.; Minyukov, S. A.; Etrillard, J.; Toudic, B.

1997-12-01

The theory of spin-lattice relaxation (SLR)-rate anomaly at structural phase transitions proposed about 30 years ago is reconsidered taking into account that knowledge about the relevant lattice response functions has changed considerably. We use both the results of previous authors and perform original calculations of the response functions when it is necessary. We consider displacive systems and use the perturbation theory to treat the lattice anharmonicities in a broad temperature region whenever possible. Some comments about the order-disorder systems are made as well. The possibility of linear coupling of the order parameter and the resonance frequency is always assumed. It is found that in the symmetrical phase the anomaly is due to the one-phonon processes, the anomalous part being proportional to either (T-Tc)-1 or (T-Tc)-1/2 depending on some condition on the soft-mode dispersion. In both cases the value of the SLR rate at the boundary of applicabity of the theory (close to the phase transition) is estimated to be 102-103 times more than the typical value of the SLR rate in an ideal crystal. An essential specific feature of the nonsymmetrical phase is appearance of third-order anharmonicities that are well known to lead to a low-frequency dispersion of the order-parameter damping constant. We have found that this constant exhibits, in addition, a strong wave-vector dispersion, so that the damping constant determing the SLR rate is quite different from that at zero wave vector. In the case of two-component order parameter the damping constant for the component with nonzero equilibrium value is different from that for the other component, the difference is of the same order of magnitude as the damping constants themselves. In the case of the incommensurate phase a part of the mentioned third-order anharmonicity is responsible for longitudinal-transversal interaction that is well known to influence the static longitudinal response function. We calculate as well the dynamic response function to find that for the SLR calculations the imaginary part is of main importance. Due to this interaction the longitudinal SLR rate acquires a dependence on the Larmor frequency. This dependence is however, fairly weak: a logarithmic one. The implications of the obtained results for interpretation of the experimental data on SLR in incommensurate phase are discussed as well.

Elastic and transport properties of topological semimetal ZrTe

NASA Astrophysics Data System (ADS)

Guo, San-Dong; Wang, Yue-Hua; Lu, Wan-Li

2017-11-01

Topological semimetals may have substantial applications in electronics, spintronics, and quantum computation. Recently, ZrTe was predicted as a new type of topological semimetal due to the coexistence of Weyl fermions and massless triply degenerate nodal points. In this work, the elastic and transport properties of ZrTe are investigated by combining the first-principles calculations and semiclassical Boltzmann transport theory. Calculated elastic constants prove the mechanical stability of ZrTe, and the bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio also are calculated. It is found that spin-orbit coupling (SOC) has slightly enhanced effects on the Seebeck coefficient, which along the a(b) and c directions for pristine ZrTe at 300 K is 46.26 μVK-1 and 80.20 μVK-1, respectively. By comparing the experimental electrical conductivity of ZrTe (300 K) with the calculated value, the scattering time is determined as 1.59 × 10-14 s. The predicted room-temperature electronic thermal conductivity along the a(b) and c directions is 2.37 {{Wm}}-1{{{K}}}-1 and 2.90 {{Wm}}-1{{{K}}}-1, respectively. The room-temperature lattice thermal conductivity is predicted as 17.56 {{Wm}}-1{{{K}}}-1 and 43.08 {{Wm}}-1{{{K}}}-1 along the a(b) and c directions, showing very strong anisotropy. Calculated results show that isotope scattering produces an observable effect on lattice thermal conductivity. To observably reduce lattice thermal conductivity by nanostructures, the characteristic length should be smaller than 70 nm, based on cumulative lattice thermal conductivity with respect to the phonon mean free path (MFP) at 300 K. It is noted that the average room-temperature lattice thermal conductivity of ZrTe is slightly higher than that of isostructural MoP, which is due to larger phonon lifetimes and smaller Grüneisen parameters. Finally, the total thermal conductivity as a function of temperature is predicted for pristine ZrTe. Our works provide valuable information for ZrTe-based nano-electronics devices, and motivate further experimental works to study elastic and transport properties of ZrTe.

Thermophysical properties of paramagnetic Fe from first principles

NASA Astrophysics Data System (ADS)

Ehteshami, Hossein; Korzhavyi, Pavel A.

2017-12-01

A computationally efficient, yet general, free-energy modeling scheme is developed based on first-principles calculations. Finite-temperature disorder associated with the fast (electronic and magnetic) degrees of freedom is directly included in the electronic structure calculations, whereas the vibrational free energy is evaluated by a proposed model that uses elastic constants to calculate average sound velocity of the quasiharmonic Debye model. The proposed scheme is tested by calculating the lattice parameter, heat capacity, and single-crystal elastic constants of α -, γ -, and δ -iron as functions of temperature in the range 1000-1800 K. The calculations accurately reproduce the well-established experimental data on thermal expansion and heat capacity of γ - and δ -iron. Electronic and magnetic excitations are shown to account for about 20% of the heat capacity for the two phases. Nonphonon contributions to thermal expansion are 12% and 10% for α - and δ -Fe and about 30% for γ -Fe. The elastic properties predicted by the model are in good agreement with those obtained in previous theoretical treatments of paramagnetic phases of iron, as well as with the bulk moduli derived from isothermal compressibility measurements [N. Tsujino et al., Earth Planet. Sci. Lett. 375, 244 (2013), 10.1016/j.epsl.2013.05.040]. Less agreement is found between theoretically calculated and experimentally derived single-crystal elastic constants of γ - and δ -iron.

Synthesis of bismuth titanate (BTO) nanopowder and fabrication of microstrip rectangular patch antenna

NASA Astrophysics Data System (ADS)

Thiruramanathan, P.; Sharma, Sanjeev K.; Sankar, S.; Sankar Ganesh, R.; Marikani, A.; Kim, Deuk Young

2016-12-01

The bismuth titanate (Bi4Ti3O12) or BTO nanopowder was synthesized from the combustion method and fabricated a microstrip rectangular patch antenna (MPA). The crystal structure and lattice spacing of BTO were evaluated from XRD, TEM, and SAED analysis. The crystal structure of BTO (annealed at 900 °C) was observed to be the orthorhombic phase with fcc lattice. The microstructure of BTO nanoparticles was confirmed the spherical and hexagonal shapes, which were slightly agglomerated due to the lack of stabilizing surfactants. The presence of weak and wide bands in Raman spectrum quantified the mechanical compressions to the uniform directions of elongated lattice constants and tensions to the lattice constriction of crystalline bismuth titanate. To fabricate the MPA, pellets of BTO nanopowder were prepared by applying the uniaxial pressure in the dimension of 1.5 mm thickness and 8 mm diameter. These pellets were formed a densely packed structure close to the theoretical density. The coercivity and remanence polarization of BTO ceramics increased as the applied field increased. The inexpensive combustion synthesis method of BTO nanopowder showed the high dielectric constant (ɛ' = 450) and low dielectric loss (tan δ = 0.98), which has a potential implication of the cost-effectiveness in the field of miniaturized microelectronics. The synthesis and measurements of BTO ceramics are found to be suitable for wireless communication systems.

B- and D-meson decay constants from three-flavor lattice QCD

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

Bazavov, A.; et al.

2012-06-01

We calculate the leptonic decay constants of B_{(s)} and D_{(s)} mesons in lattice QCD using staggered light quarks and Fermilab bottom and charm quarks. We compute the heavy-light meson correlation functions on the MILC asqtad-improved staggered gauge configurations which include the effects of three light dynamical sea quarks. We simulate with several values of the light valence- and sea-quark masses (down to ~m_s/10) and at three lattice spacings (a ~ 0.15, 0.12, and 0.09 fm) and extrapolate to the physical up and down quark masses and the continuum using expressions derived in heavy-light meson staggered chiral perturbation theory. We renormalizemore » the heavy-light axial current using a mostly nonperturbative method such that only a small correction to unity must be computed in lattice perturbation theory and higher-order terms are expected to be small. We obtain f_{B^+} = 196.9(8.9) MeV, f_{B_s} = 242.0(9.5) MeV, f_{D^+} = 218.9(11.3) MeV, f_{D_s} = 260.1(10.8) MeV, and the SU(3) flavor-breaking ratios f_{B_s}/f_{B} = 1.229(26) and f_{D_s}/f_{D} = 1.188(25), where the numbers in parentheses are the total statistical and systematic uncertainties added in quadrature.« less

Lattice dynamics of colloidal crystals

NASA Astrophysics Data System (ADS)

Hurd, Alan J.; Clark, Noel A.; Mockler, Richard C.; O'Sullivan, William J.

1982-11-01

Photon correlation spectroscopy was performed on a dilute bcc colloidal crystal in a thin-film cell to measure its response to thermal fluctuations with wave vectors along lattice symmetry directions. The phonon dispersion curves show a definite harmonic-lattice behavior for longitudinal and transverse modes. We present a Langevin treatment of the lattice dynamics, based on harmonic potentials and a theory of hydrodynamic interactions which is exact to lowest order in sphere volume fraction and includes important unsteady flow effects. The model takes into consideration the discreteness of the lattice, which is important near the Brillouin-zone boundary, and has the correct behavior for long-wavelength fluctuations as well (underdamped transverse modes, overdamped longitudinal modes). The mass renormalization of propagating transverse lattice modes is discussed, along with the effects of the thin-film configuration on their propagation. The role of backflow in overdamping longitudinal modes is made clear. From the measured dispersion curves for longitudinal wave vectors, we obtained the following elastic constants: c11=6.96 dyn/cm2 and c12=c44=2.43 dyn/cm2.

Bloch oscillations of a Bose-Einstein condensate in a cavity-induced optical lattice

NASA Astrophysics Data System (ADS)

Georges, Ch.; Vargas, J.; Keßler, H.; Klinder, J.; Hemmerich, A.

2017-12-01

This article complements previous work on the nondestructive observation of Bloch oscillations of a Bose-Einstein condensate in an optical lattice formed inside a high-finesse optical cavity [H. Keßler et al., New J. Phys. 18, 102001 (2016), 10.1088/1367-2630/18/10/102001]. We present measurements showing that the observed Bloch frequency is independent of the atom number and hence the cooperative coupling strength, the intracavity lattice depth, and the detuning between the external pump light and the effective cavity resonance. We find that in agreement with theoretical predictions, despite the atom-cavity dynamics, the value of the Bloch frequency agrees with that expected in conventional optical lattices, where it solely depends on the sizes of the force and the lattice constant. We also show that Bloch oscillations are observed in a self-organized two-dimensional lattice, which is formed if, instead of axially pumping the cavity through one of its mirrors, the Bose-Einstein condensate is irradiated by an optical standing wave oriented perpendicularly with respect to the cavity axis. For this case, however, excessive decoherence prevents a meaningful quantitative assessment.

Angle-resolved spin wave band diagrams of square antidot lattices studied by Brillouin light scattering

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

Gubbiotti, G.; Tacchi, S.; Montoncello, F.

2015-06-29

The Brillouin light scattering technique has been exploited to study the angle-resolved spin wave band diagrams of squared Permalloy antidot lattice. Frequency dispersion of spin waves has been measured for a set of fixed wave vector magnitudes, while varying the wave vector in-plane orientation with respect to the applied magnetic field. The magnonic band gap between the two most dispersive modes exhibits a minimum value at an angular position, which exclusively depends on the product between the selected wave vector magnitude and the lattice constant of the array. The experimental data are in very good agreement with predictions obtained bymore » dynamical matrix method calculations. The presented results are relevant for magnonic devices where the antidot lattice, acting as a diffraction grating, is exploited to achieve multidirectional spin wave emission.« less

Lattice contraction with boron doping in fully strained SiGe epitaxial layers

NASA Astrophysics Data System (ADS)

Shin, Keun Wook; Song, Sukchan; Kim, Hyun-Woo; Lee, Gun-Do; Yoon, Euijoon

2018-06-01

Changes in lattice constants of epitaxial SiGe layers by boron (B) doping were studied by using high resolution X-ray diffraction (HRXRD) by using SiGe:B with Ge and B concentrations in the range of 11–23% and (1.5–4.2) × 1019 cm‑3, respectively. The lattice contraction coefficient (β) of B in SiGe was measured to be (9.6 ± 0.6) × 10‑24 cm3, which was approximately twice as large as that of B in Si. The ab initio calculation of β, 9.35 × 10‑24 cm3, was in excellent agreement with the experiment. From the ab initio calculation, it is found that the large lattice contraction is due to the favorability of Si–B bond than Si–Ge bond.

Detection of the adsorption of water monolayers through the ion oscillation frequency in the magnesium oxide lattice by means of low energy electron diffraction

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

Guevara-Bertsch, M.; Avendaño, E.; Centro de Investigación en Ciencia e Ingeniería de Materiales, Universidad de Costa Rica, 2060 San Pedro, San José

We investigate the variation of the oscillation frequency of the Mg{sup 2+} and O{sup 2−} ions in the magnesium oxide lattice due to the interactions of the surface with water monolayers by means of Low Energy Electron Diffraction. Our key result is a new technique to determine the adsorbate vibrations produced by the water monolayers on the surface lattice as a consequence of their change in the surface Debye temperature and its chemical shift. The latter was systematically investigated for different annealing times and for a constant external thermal perturbation in the range of 110–300 K in order to accomplish adsorptionmore » or desorption of water monolayers in the surface lattice.« less

An irregular lattice method for elastic wave propagation

NASA Astrophysics Data System (ADS)

O'Brien, Gareth S.; Bean, Christopher J.

2011-12-01

Lattice methods are a class of numerical scheme which represent a medium as a connection of interacting nodes or particles. In the case of modelling seismic wave propagation, the interaction term is determined from Hooke's Law including a bond-bending term. This approach has been shown to model isotropic seismic wave propagation in an elastic or viscoelastic medium by selecting the appropriate underlying lattice structure. To predetermine the material constants, this methodology has been restricted to regular grids, hexagonal or square in 2-D or cubic in 3-D. Here, we present a method for isotropic elastic wave propagation where we can remove this lattice restriction. The methodology is outlined and a relationship between the elastic material properties and an irregular lattice geometry are derived. The numerical method is compared with an analytical solution for wave propagation in an infinite homogeneous body along with comparing the method with a numerical solution for a layered elastic medium. The dispersion properties of this method are derived from a plane wave analysis showing the scheme is more dispersive than a regular lattice method. Therefore, the computational costs of using an irregular lattice are higher. However, by removing the regular lattice structure the anisotropic nature of fracture propagation in such methods can be removed.

Strong spin-lattice coupling in CrSiTe 3

DOE PAGES

Casto, L. D.; Clune, A. J.; Yokosuk, M. O.; ...

2015-03-19

CrSiTe 3 has attracted recent interest as a candidate single-layer ferromagnetic semiconductor, but relatively little is known about the bulk properties of this material. Here, we report single-crystal X-ray diffraction, magnetic properties, thermal conductivity, vibrational, and optical spectroscopies and compare our findings with complementary electronic structure and lattice dynamics principles calculations. The high temperature paramagnetic phase is characterized by strong spin-lattice interactions that give rise to glassy behavior, negative thermal expansion, and an optical response that reveals that CrSiTe 3 is an indirect gap semiconductor with indirect and direct band gaps at 0.4 and 1.2 eV, respectively. Measurements of themore » phonons across the 33 K ferromagnetic transition provide additional evidence for strong coupling between the magnetic and lattice degrees of freedom. In conclusion, the Si-Te stretching and Te displacement modes are sensitive to the magnetic ordering transition, a finding that we discuss in terms of the superexchange mechanism. Lastly, spin-lattice coupling constants are also extracted.« less

Dynamical Defects in Rotating Magnetic Skyrmion Lattices

NASA Astrophysics Data System (ADS)

Pöllath, S.; Wild, J.; Heinen, L.; Meier, T. N. G.; Kronseder, M.; Tutsch, L.; Bauer, A.; Berger, H.; Pfleiderer, C.; Zweck, J.; Rosch, A.; Back, C. H.

2017-05-01

The chiral magnet Cu2 OSeO3 hosts a Skyrmion lattice that may be equivalently described as a superposition of plane waves or a lattice of particlelike topological objects. A thermal gradient may break up the Skyrmion lattice and induce rotating domains, raising the question of which of these scenarios better describes the violent dynamics at the domain boundaries. Here, we show that in an inhomogeneous temperature gradient caused by illumination in a Lorentz transmission electron microscope different parts of the Skyrmion lattice can be set into motion with different angular velocities. Tracking the time dependence, we show that the constant rearrangement of domain walls is governed by dynamic 5-7 defects arranging into lines. An analysis of the associated defect density is described by Frank's equation and agrees well with classical 2D Monte Carlo simulations. Fluctuations of boundaries show a surgelike rearrangement of Skyrmion clusters driven by defect rearrangement consistent with simulations treating Skyrmions as point particles. Our findings underline the particle character of the Skyrmion.

Electron and lattice dynamics of transition metal thin films observed by ultrafast electron diffraction and transient optical measurements.

PubMed

Nakamura, A; Shimojima, T; Nakano, M; Iwasa, Y; Ishizaka, K

2016-11-01

We report the ultrafast dynamics of electrons and lattice in transition metal thin films (Au, Cu, and Mo) investigated by a combination of ultrafast electron diffraction (UED) and pump-probe optical methods. For a single-crystalline Au thin film, we observe the suppression of the diffraction intensity occuring in 10 ps, which direcly reflects the lattice thermalization via the electron-phonon interaction. By using the two-temperature model, the electron-phonon coupling constant ( g ) and the electron and lattice temperatures ( T e , T l ) are evaluated from UED, with which we simulate the transient optical transmittance. The simulation well agrees with the experimentally obtained transmittance data, except for the slight deviations at the initial photoexcitation and the relaxed quasi-equilibrium state. We also present the results similarly obtained for polycrystalline Au, Cu, and Mo thin films and demonstrate the electron and lattice dynamics occurring in metals with different electron-phonon coupling strengths.

Temperature behaviour of the average size of nanoparticle lattices co-deposited with an amorphous matrix. Analysis of Ge + Al2O3 and Ni + Al2O3 thin films

NASA Astrophysics Data System (ADS)

Mezzasalma, Stefano A.; Car, Tihomir; Nekić, Nikolina; Jerčinović, Marko; Buljan, Maja

2017-11-01

We theoretically interpret the thermal behaviour of the average radius versus substrate temperature of regular quantum dot/nanocluster arrays formed by sputtering semiconductor/metal atoms with oxide molecules. The analysis relies on a continuum theory for amorphous films with given surface quantities, perturbed by a nanoparticle lattice. An account of the basic thermodynamic contributions is given in terms of force-flux phenomenological coefficients of each phase (Ge, Ni, Al2O3). Average radii turn out to be expressible by a characteristic length scale and a dimensionless parameter, which mainly depend upon temperature through diffusion lengths, film pressures and finite-size corrections to interfacial tensions. The numerical agreement is good in both Ge (4 % ) and Ni (15.4 % ) lattices grown at temperatures ≤slant 800 K, despite the lower temperature behaviour of quantum dots seeming to suggest further driving forces taking part in such processes.

Measuring the Scalar Curvature with Clocks and Photons: Voronoi-Delaunay Lattices in Regge Calculus

NASA Astrophysics Data System (ADS)

Miller, Warner; McDonald, Jonathan

2008-04-01

The Riemann scalar curvature plays a central role in Einstein's geometric theory of gravity. We describe a new geometric construction of this scalar curvature invariant at an event (vertex) in a discrete spacetime geometry. This allows one to constructively measure the scalar curvature using only clocks and photons. Given recent interest in discrete pre-geometric models of quantum gravity, we believe it is ever so important to reconstruct the curvature scalar with respect to a finite number of communicating observers. This derivation makes use of a fundamental lattice cell built from elements inherited from both the original simplicial (Delaunay) spacetime and its circumcentric dual (Voronoi) lattice. The orthogonality properties between these two lattices yield an expression for the vertex-based scalar curvature which is strikingly similar to the corresponding hinge-based expression in Regge Calculus (deficit angle per unit Voronoi dual area). In particular, we show that the scalar curvature is simply a vertex-based weighted average of deficits per weighted average of dual areas.

Low-bandgap, monolithic, multi-bandgap, optoelectronic devices

DOEpatents

Wanlass, Mark W.; Carapella, Jeffrey J.

2016-01-05

Low bandgap, monolithic, multi-bandgap, optoelectronic devices (10), including PV converters, photodetectors, and LED's, have lattice-matched (LM), double-heterostructure (DH), low-bandgap GaInAs(P) subcells (22, 24) including those that are lattice-mismatched (LMM) to InP, grown on an InP substrate (26) by use of at least one graded lattice constant transition layer (20) of InAsP positioned somewhere between the InP substrate (26) and the LMM subcell(s) (22, 24). These devices are monofacial (10) or bifacial (80) and include monolithic, integrated, modules (MIMs) (190) with a plurality of voltage-matched subcell circuits (262, 264, 266, 270, 272) as well as other variations and embodiments.

Lattice dynamics and thermoelectric properties of nanocrystalline silicon-germanium alloys

DOE PAGES

Claudio, Tania; Stein, Niklas; Peterman, Nils; ...

2015-10-26

The lattice dynamics and thermoelectric properties of sintered phosphorus-doped nanostructured silicon- germanium alloys obtained by gas-phase synthesis were studied. Measurements of the density of phonon states by inelastic neutron scattering were combined with measurements of the elastic constants and the low- temperature heat capacity. A strong influence of nanostructuring and alloying on the lattice dynamics was observed. The thermoelectric transport properties of samples with different doping as well as samples sintered at different temperature were characterized between room temperature and 1000C. A peak figure of merit zT = 0:88 at 900C is observed and comparatively insensitive to the aforementioned param-more » eter variations.« less

Nature of the abnormal band gap narrowing in highly crystalline Zn1-xCoxO nanorods

NASA Astrophysics Data System (ADS)

Qiu, Xiaoqing; Li, Liping; Li, Guangshe

2006-03-01

Highly crystalline Zn1-xCoxO nanorods were prepared using a hydrothermal method. With increasing Co2+ dopant concentration, the lattice volume enlarged considerably, which is associated with the enhanced repulsive interactions of defect dipole moments on the wall surfaces. This lattice modification produced a significant decrease in band gap energies with its magnitude that followed the relationship, ΔEg=ΔE0•(e-x/B-1), where x and B are Co2+ dopant concentration and a constant, respectively. The abnormal band gap energies were indicated to originate from the sp-d exchange interactions that are proportional to the square of lattice volume.

S parameter and pseudo Nambu-Goldstone boson mass from lattice QCD.

PubMed

Shintani, E; Aoki, S; Fukaya, H; Hashimoto, S; Kaneko, T; Matsufuru, H; Onogi, T; Yamada, N

2008-12-12

We present a lattice calculation of L10, one of the low-energy constants in chiral perturbation theory, and the charged-neutral pion squared-mass splitting, using dynamical overlap fermion. The exact chiral symmetry of the overlap fermion allows us to reliably extract these quantities from the difference of the vacuum polarization functions for vector and axial-vector currents. In the context of the technicolor models, these two quantities are read as the S parameter and the pseudo Nambu-Goldstone boson mass, respectively, and play an important role in discriminating the models from others. This calculation can serve as a feasibility study of the lattice techniques for more general technicolor gauge theories.

Low-bandgap, monolithic, multi-bandgap, optoelectronic devices

DOEpatents

Wanlass, Mark W.; Carapella, Jeffrey J.

2014-07-08

Low bandgap, monolithic, multi-bandgap, optoelectronic devices (10), including PV converters, photodetectors, and LED's, have lattice-matched (LM), double-heterostructure (DH), low-bandgap GaInAs(P) subcells (22, 24) including those that are lattice-mismatched (LMM) to InP, grown on an InP substrate (26) by use of at least one graded lattice constant transition layer (20) of InAsP positioned somewhere between the InP substrate (26) and the LMM subcell(s) (22, 24). These devices are monofacial (10) or bifacial (80) and include monolithic, integrated, modules (MIMs) (190) with a plurality of voltage-matched subcell circuits (262, 264, 266, 270, 272) as well as other variations and embodiments.

Relationship between negative differential thermal resistance and asymmetry segment size

NASA Astrophysics Data System (ADS)

Kong, Peng; Hu, Tao; Hu, Ke; Jiang, Zhenhua; Tang, Yi

2018-03-01

Negative differential thermal resistance (NDTR) was investigated in a system consisting of two dissimilar anharmonic lattices exemplified by Frenkel-Kontorova (FK) lattices and Fremi-Pasta-Ulam (FPU) lattices (FK-FPU). The previous theoretical and numerical simulations show the dependence of NDTR are the coupling constant, interface and system size, but we find the segment size also to be an important element. It’s interesting that NDTR region depends on FK segment size rather than FPU segment size in this coupling FK-FPU model. Remarkably, we could observe that NDTR appears in the strong interface coupling strength case which is not NDTR in previous studies. The results are conducive to further developments in designing and fabricating thermal devices.

Low-bandgap, monolithic, multi-bandgap, optoelectronic devices

DOEpatents

Wanlass, Mark W.; Carapella, Jeffrey J.

2016-03-22

Low bandgap, monolithic, multi-bandgap, optoelectronic devices (10), including PV converters, photodetectors, and LED's, have lattice-matched (LM), double-heterostructure (DH), low-bandgap GaInAs(P) subcells (22, 24) including those that are lattice-mismatched (LMM) to InP, grown on an InP substrate (26) by use of at least one graded lattice constant transition layer (20) of InAsP positioned somewhere between the InP substrate (26) and the LMM subcell(s) (22, 24). These devices are monofacial (10) or bifacial (80) and include monolithic, integrated, modules (MIMs) (190) with a plurality of voltage-matched subcell circuits (262, 264, 266, 270, 272) as well as other variations and embodiments.

Stochastic reaction-diffusion algorithms for macromolecular crowding

NASA Astrophysics Data System (ADS)

Sturrock, Marc

2016-06-01

Compartment-based (lattice-based) reaction-diffusion algorithms are often used for studying complex stochastic spatio-temporal processes inside cells. In this paper the influence of macromolecular crowding on stochastic reaction-diffusion simulations is investigated. Reaction-diffusion processes are considered on two different kinds of compartmental lattice, a cubic lattice and a hexagonal close packed lattice, and solved using two different algorithms, the stochastic simulation algorithm and the spatiocyte algorithm (Arjunan and Tomita 2010 Syst. Synth. Biol. 4, 35-53). Obstacles (modelling macromolecular crowding) are shown to have substantial effects on the mean squared displacement and average number of molecules in the domain but the nature of these effects is dependent on the choice of lattice, with the cubic lattice being more susceptible to the effects of the obstacles. Finally, improvements for both algorithms are presented.

Electronic structure, mechanical and thermodynamic properties of BaPaO3 under pressure.

PubMed

Khandy, Shakeel Ahmad; Islam, Ishtihadah; Gupta, Dinesh C; Laref, Amel

2018-05-07

Density functional theory (DFT)-based investigations have been put forward on the elastic, mechanical, and thermo-dynamical properties of BaPaO 3 . The pressure dependence of electronic band structure and other physical properties has been carefully analyzed. The increase in Bulk modulus and decrease in lattice constant is seen on going from 0 to 30 GPa. The predicted lattice constants describe this material as anisotropic and ductile in nature at ambient conditions. Post-DFT calculations using quasi-harmonic Debye model are employed to envisage the pressure-dependent thermodynamic properties like Debye temperature, specific heat capacity, Grüneisen parameter, thermal expansion, etc. Also, the computed Debye temperature and melting temperature of BaPaO 3 at 0 K are 523 K and 1764.75 K, respectively.

Total-energy Assisted Tight-binding Method Based on Local Density Approximation of Density Functional Theory

NASA Astrophysics Data System (ADS)

Fujiwara, Takeo; Nishino, Shinya; Yamamoto, Susumu; Suzuki, Takashi; Ikeda, Minoru; Ohtani, Yasuaki

2018-06-01

A novel tight-binding method is developed, based on the extended Hückel approximation and charge self-consistency, with referring the band structure and the total energy of the local density approximation of the density functional theory. The parameters are so adjusted by computer that the result reproduces the band structure and the total energy, and the algorithm for determining parameters is established. The set of determined parameters is applicable to a variety of crystalline compounds and change of lattice constants, and, in other words, it is transferable. Examples are demonstrated for Si crystals of several crystalline structures varying lattice constants. Since the set of parameters is transferable, the present tight-binding method may be applicable also to molecular dynamics simulations of large-scale systems and long-time dynamical processes.

Electronic and optical properties of RESn{sub 3} (RE=Pr & Nd) intermetallics: A first principles study

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

Pagare, G., E-mail: gita-pagare@yahoo.co.in; Abraham, Jisha A.; Department of Physics, National Defence Academy, Pune-411023

2015-06-24

A theoretical study of structural, electronic and optical properties of RESn{sub 3} (RE = Pr & Nd) intermetallics have been investigated systematically using first principles density functional theory. The calculations are carried out within the PBE-GGA and LSDA for the exchange correlation potential. The ground state properties such as lattice parameter (a{sub 0}), bulk modulus (B) and its pressure derivative (B′) are calculated and the calculated lattice parameters show well agreement with the experimental results. We first time predict elastic constants for these compounds. From energy dispersion curves, it is found that these compounds are metallic in nature. The linearmore » optical response of these compounds are also studied and the higher value of static dielectric constant shows the possibility to use them as good dielectric materials.« less

Running coupling constant from lattice studies of gluon and ghost propagators

NASA Astrophysics Data System (ADS)

Cucchieri, A.; Mendes, T.

2004-12-01

We present a numerical study of the running coupling constant in four-dimensional pure-SU(2) lattice gauge theory. The running coupling is evaluated by fitting data for the gluon and ghost propagators in minimal Landau gauge. Following Refs. [1, 2], the fitting formulae are obtained by a simultaneous integration of the β function and of a function coinciding with the anomalous dimension of the propagator in the momentum subtraction scheme. We consider these formulae at three and four loops. The fitting method works well, especially for the ghost case, for which statistical error and hyper-cubic effects are very small. Our present result for ΛMS is 200-40+60 MeV, where the error is purely systematic. We are currently extending this analysis to five loops in order to reduce this systematic error.

Nano-scale Stripe Structures on FeTe Observed by Low-temperature STM/STS

NASA Astrophysics Data System (ADS)

Sugimoto, A.; Ukita, R.; Ekino, T.

We have investigated the nano-scale stripe structures on a parent compound of the iron chalcogenide superconductor Fe1+dTe (d=0.033) by using low-temperature scanning tunneling microscopy (STM). The STM topographies and the dI/dV maps show clear stripe structures with the period of twice as large as the Te-Te atomic displacement (~0.76 nm = 2a0, a0 is lattice constant), in addition to weak modulation with the same period of lattice constant (~0.38 nm). The bias-voltage dependence of both STM topographies and dI/dV maps show the several kinds of the stripe structures. The 2a0 modulations are similar to the bicollinear spin order of the parent compound FeTe, indicating the possibility of the coupling with spin density wave and electronic structures.

Development of a force sensor using atom interferometry to constrain theories on dark matter and dark energy

NASA Astrophysics Data System (ADS)

Schlupf, Chandler; Niederriter, Robert; Bohr, Eliot; Khamis, Sami; Park, Youna; Szwed, Erik; Hamilton, Paul

2017-04-01

Atom interferometry has been used in many precision measurements such as Newton's gravitational constant, the fine structure constant, and tests of the equivalence principle. We will perform atom interferometry in an optical lattice to measure the force felt by an atom due to a test mass in search of new forces suggested by dark matter and dark energy theories. We will be developing a new apparatus using laser-cooled ytterbium to continuously measure this force by observing their Bloch oscillations. Interfering atoms in an optical lattice allows continuous measurements in a small volume over a long period of time, enabling our device to be sensitive to time-varying forces while minimizing vibrational noise. We present the details of this experiment and the progress on it thus far.

Calculated temperature dependence of elastic constants and phonon dispersion of hcp and bcc beryllium

NASA Astrophysics Data System (ADS)

Hahn, Steven; Arapan, Sergiu; Harmon, Bruce; Eriksson, Olle

2011-03-01

Conventional first principle methods for calculating lattice dynamics are unable to calculate high temperature thermophysical properties of materials containing modes that are entropically stabilized. In this presentation we use a relatively new approach called self-consistent ab initio lattice dynamics (SCAILD) to study the hcp to bcc transition (1530 K) in beryllium. The SCAILD method goes beyond the harmonic approximation to include phonon-phonon interactions and produces a temperature-dependent phonon dispersion. In the high temperature bcc structure, phonon-phonon interactions dynamically stabilize the N-point phonon. Fits to the calculated phonon dispersion were used to determine the temperature dependence of the elastic constants in the hcp and bcc phases. Work at the Ames Laboratory was supported by the Department of Energy-Basic Energy Sciences under Contract No. DE-AC02-07CH11358.

SOME RARE-EARTH ALLOY SYSTEMS. I. La-Gd, La-Y, Gd-Y

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

Spedding, F.H.; Valletta, R.M.; Daane, A.H.

The La-Y, La--Gd, and Gd--Y alloy systems were examined by conventional metallurgical research techniques. As would be expected from the similarity of the parent metals, the Gd--Y system exhibits complete solid solubility across the system in both the alpha and beta regions, with nearly perfect behavior indicated by the essentially linear plots of lattice constants and other related data, The La--Y and La--Gd systems show complete solid solubility in the high temperature bcc region, with limited solubility in the room temperature forms. In the central region of these two systems at room temperature, an ordered phase with the samarium structuremore » is observed, Some correlation of structure and lattice constants of this phase with the properties of the related pure metals is observed. (auth)« less

Interaction of multiferroic properties and interfaces in hexagonal LuMnO3 ceramics

NASA Astrophysics Data System (ADS)

Baghizadeh, A.; Vieira, J. M.; Stroppa, D. G.; Mirzadeh Vaghefi, P.; Graça, M. P.; Amaral, J. S.; Willinger, M.-G.; Amaral, V. S.

2017-02-01

A study on the underlying interaction mechanisms between lattice constants, magnetic and dielectric properties with inhomogeneities or internal interfaces in hexagonal, off-stoichiometric LuMnO3 oxide is presented. By increasing Mn content the a-axis constant and volume of the unit cell, the antiferromagnetic (AFM) Néel temperature, T N, and frustration factor of the frustrated Mn3+ trimmers in basal plane show decreasing trends. It was found that increasing the annealing time improves the properties of the lattices and progressively eliminates secondary phases for compositions within the solid solution stability limits. A magnetic contribution below T N is observed for all samples. Two regimes of magnetization below and above 45 K were observed in the AFM state. The magnetic contribution below T N is assigned to either the secondary phase or internal interfaces like ferroelectric (FE) domain walls. Magneto-dielectric coupling at T N is preserved in off-stoichiometric ceramics. The presence of a low temperature anomaly of the dielectric constant is correlated to the composition of the solid solution in off-stoichiometric ceramics. Large FE domains are observed in piezoresponse force microscopy (PFM) images of doped and un-doped ceramics, whereas atomic structure analysis indicates the parallel formation of nano-sized FE domains. A combination of measured properties and microscopy images of micron- and nano-sized domains ascertain the role of lattice distortion and stability of solid solution on multiferroic properties.

Energetics and kinetics of cooperative cofilin-actin filament interactions.

PubMed

Cao, Wenxiang; Goodarzi, Jim P; De La Cruz, Enrique M

2006-08-11

We have evaluated the thermodynamic parameters associated with cooperative cofilin binding to actin filaments, accounting for contributions of ion-linked equilibria, and determined the kinetic basis of cooperative cofilin binding. Ions weaken non-contiguous (isolated, non-cooperative) cofilin binding to an actin filament without affecting cooperative filament interactions. Non-contiguous cofilin binding is coupled to the dissociation of approximately 1.7 thermodynamically bound counterions. Counterion dissociation contributes approximately 40% of the total cofilin binding free energy (in the presence of 50 mM KCl). The non-contiguous and cooperative binding free energies are driven entirely by large, positive entropy changes, consistent with a cofilin-mediated increase in actin filament structural dynamics. The rate constant for cofilin binding to an isolated site on an actin filament is slow and likely to be limited by filament breathing. Cooperative cofilin binding arises from an approximately tenfold more rapid association rate constant and an approximately twofold slower dissociation rate constant. The more rapid association rate constant is presumably a consequence of cofilin-dependent changes in the average orientation of subdomain 2, subunit angular disorder and filament twist, which increase the accessibility of a neighboring cofilin-binding site on an actin filament. Cooperative association is more rapid than binding to an isolated site, but still slow for a second-order reaction, suggesting that cooperative binding is limited also by binding site accessibility. We suggest that the dissociation of actin-associated ions weakens intersubunit interactions in the actin filament lattice that enhance cofilin-binding site accessibility, favor cooperative binding and promote filament severing.

IBS suppression lattice in RHIC: theory and experimental verification

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

Fedotov,A.V.; Bai, M.; Bruno, D.

Intra-beam scattering (IBS) is the limiting factor of the luminosity lifetime for Relativistic Heavy Ion Collider (RHIC) operation with heavy ions. Over the last few years the process of IBS was carefully studied in RHIC with dedicated IBS measurements and their comparison with the theoretical models. A new lattice was recently designed and implemented in RHIC to suppress transverse IBS growth, which lowered the average arc dispersion by about 20% [1]. This lattice became operational during RHIC Run-8. We review the IBS suppression mechanism, IBS measurements before and after the lattice change, and comparisons with predictions.

Entropic lattice Boltzmann model for charged leaky dielectric multiphase fluids in electrified jets.

PubMed

Lauricella, Marco; Melchionna, Simone; Montessori, Andrea; Pisignano, Dario; Pontrelli, Giuseppe; Succi, Sauro

2018-03-01

We present a lattice Boltzmann model for charged leaky dielectric multiphase fluids in the context of electrified jet simulations, which are of interest for a number of production technologies including electrospinning. The role of nonlinear rheology on the dynamics of electrified jets is considered by exploiting the Carreau model for pseudoplastic fluids. We report exploratory simulations of charged droplets at rest and under a constant electric field, and we provide results for charged jet formation under electrospinning conditions.

Simple optimized Brenner potential for thermodynamic properties of diamond

NASA Astrophysics Data System (ADS)

Liu, F.; Tang, Q. H.; Shang, B. S.; Wang, T. C.

2012-02-01

We have examined the commonly used Brenner potentials in the context of the thermodynamic properties of diamond. A simple optimized Brenner potential is proposed that provides very good predictions of the thermodynamic properties of diamond. It is shown that, compared to the experimental data, the lattice wave theory of molecular dynamics (LWT) with this optimized Brenner potential can accurately predict the temperature dependence of specific heat, lattice constant, Grüneisen parameters and coefficient of thermal expansion (CTE) of diamond.

Progress towards measuring the Rydberg Constant Using Circular Rydberg Atoms in an Intensity-Modulated Optical Lattice

NASA Astrophysics Data System (ADS)

Ramos, Andira; Moore, Kaitlin; Raithel, Georg

2015-05-01

Recent significant disagreement with the previously established size of the proton demonstrates a need to reconsider the current value of the Rydberg constant, the effects of the nuclear charge distribution and QED in hydrogen-like atoms. An experiment is in progress to obtain a measurement of the Rydberg constant by studying circular Rydberg atoms, which exhibit very small QED shifts and electron wavefunctions which do not overlap with the nucleus. Cold Rydberg atoms are trapped using a ponderomotive potential. To drive the transitions, a novel type of spectroscopy is used which utilizes an optical-lattice field that is intensity-modulated at the frequencies of atomic transitions. The method is free of typical spectroscopic selection rules and has been shown to drive transitions up to fifth order. Combined with optical Rydberg-atom trapping, the method enables the measurement of narrow, sub-THz transitions between long-lived circular Rydberg levels. Energy shifts affecting this precision measurement will also be discussed. This work is suported by NSF, NIST and NASA grants.

Lattice dynamic properties of Rh2XAl (X=Fe and Y) alloys

NASA Astrophysics Data System (ADS)

Al, Selgin; Arikan, Nihat; Demir, Süleyman; Iyigör, Ahmet

2018-02-01

The electronic band structure, elastic and vibrational spectra of Rh2FeAl and Rh2YAl alloys were computed in detail by employing an ab-initio pseudopotential method and a linear-response technique based on the density-functional theory (DFT) scheme within a generalized gradient approximation (GGA). Computed lattice constants, bulk modulus and elastic constants were compared. Rh2YAl exhibited higher ability to resist volume change than Rh2FeAl. The elastic constants, shear modulus, Young modulus, Poisson's ratio, B/G ratio electronic band structure, total and partial density of states, and total magnetic moment of alloys were also presented. Rh2FeAl showed spin up and spin down states whereas Rh2YAl showed none due to being non-magnetic. The calculated total densities of states for both materials suggest that both alloys are metallic in nature. Full phonon spectra of Rh2FeAl and Rh2YA1 alloys in the L21 phase were collected using the ab-initio linear response method. The obtained phonon frequencies were in the positive region indicating that both alloys are dynamically stable.

A variational theory of Hall effect of Anderson lattice model: Application to colossal magnetoresistance manganites (Re1-x Ax MnO3)

NASA Astrophysics Data System (ADS)

Panwar, Sunil; Kumar, Vijay; Singh, Ishwar

2017-10-01

An anomalous Hall constant RH has been observed in various rare earth manganites doped with alkaline earths namely Re1-xAxMnO3 (where Re = La, Pr, Nd etc., and A = Ca, Sr, Ba etc.) which exhibit colossal magnetoresistance (CMR), metal- insulator transition and many other poorly understood phenomena. We show that this phenomenon of anomalous Hall constant can be understood using two band (ℓ-b) Anderson lattice model Hamiltonian alongwith (ℓ-b) hybridization recently studied by us for manganites in the strong electron-lattice Jahn-Teller (JT) coupling regime an approach similar to the two - fluid models. We use a variational method in this work to study the temperature variation of Hall constant RH (T) in these compounds. We have already used this variational method to study the zero field electrical resistivity ρ (T) and magnetic susceptibility of doped CMR manganites. In the present study, we find that the Hall constant RH (T) reduces with increasing magnetic field parameters h&m and the metal-insulator transition temperature (Tρ) shifts towards higher temperature region. We have also observed the role of the model parameters e.g. local Coulomb repulsion U, Hund's rule coupling JH between eg spins and t2g spins, ferromagnetic nearest neighbor exchange coupling JF between t2g core spins and hybridization Vk between ℓ-polarons and d-electrons on Hall constant RH (T) of these materials at different magnetic fields. Here we find that RH (T) for a particular value of h and m shows a rapid initial increase, followed by a sharp peak at low temperature say 50 K in our case and a slow decrease at high temperatures, resembling with the key feature of many CMR compounds like La0.8Ba0.2 MnO3.The magnitude of RH (T) reduces and the anomaly (sharp peak) in RH becomes broader and shifts towards higher temperature region on increasing Vk or JH or doping x and even vanishes on further increasing these parameters. Our results of anomalous Hall constant (RH) have same qualitative behavior as the zero-field electrical resistivity. Moreover Hall Constant (RH) shows positive values indicating that the carriers in these manganites are holes.

Effect of aluminum and yttrium doping on zinc sulphide nanoparticles

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

Sharma, Swati, E-mail: sharma.swati1507@gmail.com; Kashyap, Jyoti; Kapoor, A.

2016-05-06

In this work, pristine and doped Zinc Sulphide (ZnS) nanoparticles have been synthesized via chemical co-precipitation method. ZnS nanoparticles have been doped with Aluminium (Al) and Yttrium (Y) with doping concentration of 5wt% each. The structural and optical properties of the as prepared nanoparticles have been studied using X-Ray diffraction (XRD) technique and Photoluminescence spectroscopy. Average grain size of 2-3nm is observed through the XRD analysis. Effect of doping on stress, strain and lattice constant of the nanoparticles has also been analyzed. Photoluminescence spectra of the as prepared nanoparticles is enhanced due to Al doping and quenched due to Ymore » doping. EDAX studies confirm the relative doping percentage to be 3.47 % and 3.94% by wt. for Al and Y doped nanoparticles respectively. Morphology of the nanoparticles studied using TEM and SEM indicates uniform distribution of spherical nanoparticles.« less

Investigation of structural, optical and electrical properties of Co3O4 nanoparticles

NASA Astrophysics Data System (ADS)

Bhargava, Richa; Khan, Shakeel; Ahmad, Naseem; Ansari, Mohd Mohsin Nizam

2018-05-01

In the current work, we report the synthesis of Cobalt oxide (Co3O4) NPs (NPs) by co-precipitation method. The structural analysis was confirmed by using X-ray diffractometer (XRD) which shows that the Co3O4 NPs have cubic phase. The average crystallite size and the lattice parameter were calculated for Co3O4 NPs. The functional groups of the as-synthesized sample were examined by Fourier transform infrared spectroscopy (FTIR). The optical band gap of Co3O4 NPs was estimated by using UV diffuse reflectance spectroscopy and the Band gap was evaluated by using Tauc relation. The temperature dependence of dielectric constant and dielectric loss were studied over a range of temperature 50-300 °C. The DC electrical resistivity of Co3O4 NPs shows a semiconducting behaviour and the value of activation energy was calculated by using Arrhenius equation.

Calculated photonic structures for infrared emittance control

NASA Astrophysics Data System (ADS)

Rung, Andreas; Ribbing, Carl G.

2002-06-01

Using an available program package based on the transfer-matrix method, we calculated the photonic band structure for two different structures: a quasi-three-dimensional crystal of square air rods in a high-index matrix and an opal structure of high-index spheres in a matrix of low index, epsilon = 1.5. The high index used is representative of gallium arsenide in the thermal infrared range. The geometric parameters of the rod dimension, sphere radius, and lattice constants were chosen to give total reflectance for normal incidence, i.e., minimum thermal emittance, in either one of the two infrared atmospheric windows. For these four photonic crystals, the bulk reflectance spectra and the wavelength-averaged thermal emittance as a function of crystal thickness were calculated. The results reveal that potentially useful thermal signature suppression is obtained for crystals as thin as 20-50 mum, i.e., comparable with that of a paint layer.

Unique Piezoelectric Properties of the Monoclinic Phase in Pb(Zr,Ti)O_{3} Ceramics: Large Lattice Strain and Negligible Domain Switching.

PubMed

Fan, Longlong; Chen, Jun; Ren, Yang; Pan, Zhao; Zhang, Linxing; Xing, Xianran

2016-01-15

The origin of the excellent piezoelectric properties at the morphotropic phase boundary is generally attributed to the existence of a monoclinic phase in various piezoelectric systems. However, there exist no experimental studies that reveal the role of the monoclinic phase in the piezoelectric behavior in phase-pure ceramics. In this work, a single monoclinic phase has been identified in Pb(Zr,Ti)O_{3} ceramics at room temperature by in situ high-energy synchrotron x-ray diffraction, and its response to electric field has been characterized for the first time. Unique piezoelectric properties of the monoclinic phase in terms of large intrinsic lattice strain and negligible domain switching have been observed. The extensional strain constant d_{33} and the transverse strain constant d_{31} are calculated to be 520 and -200  pm/V, respectively. These large piezoelectric coefficients are mainly due to the large intrinsic lattice strain, with very little extrinsic contribution from domain switching. The unique properties of the monoclinic phase provide new insights into the mechanisms responsible for the piezoelectric properties at the morphotropic phase boundary.

Computational study of Ca, Sr and Ba under pressure

NASA Astrophysics Data System (ADS)

Jona, F.; Marcus, P. M.

2006-05-01

A first-principles procedure for the calculation of equilibrium properties of crystals under hydrostatic pressure is applied to Ca, Sr and Ba. The procedure is based on minimizing the Gibbs free energy G (at zero temperature) with respect to the structure at a given pressure p, and hence does not require the equation of state to fix the pressure. The calculated lattice constants of Ca, Sr and Ba are shown to be generally closer to measured values than previous calculations using other procedures. In particular for Ba, where careful and extensive pressure data are available, the calculated lattice parameters fit measurements to about 1% in three different phases, both cubic and hexagonal. Rigid-lattice transition pressures between phases which come directly from the crossing of G(p) curves are not close to measured transition pressures. One reason is the need to include zero-point energy (ZPE) of vibration in G. The ZPE of cubic phases is calculated with a generalized Debye approximation and applied to Ca and Sr, where it produces significant shifts in transition pressures. An extensive tabulation is given of structural parameters and elastic constants from the literature, including both theoretical and experimental results.

Stages in molecular beam epitaxy growth of GaAs nanowires studied by x-ray diffraction.

PubMed

Mariager, Simon O; Lauridsen, Søren L; Sørensen, Claus B; Dohn, Asmus; Willmott, Phillip R; Nygård, Jesper; Feidenhans'l, Robert

2010-03-19

GaAs nanowires were grown by molecular beam epitaxy and studied by glancing-angle x-ray diffraction during five different stages of the growth process. An entire forest of randomly positioned epitaxial nanowires was sampled simultaneously and a large variation in the Au-Ga catalyst was found. Au, AuGa, AuGa(2) and the hexagonal beta phase were all identified in several orientations and in similar amounts. The nanowires are shown to consist of regular zinc blende crystal, its twin and the hexagonal wurtzite. The evolution of the various Au-Ga catalysts and the development in the twin to the wurtzite abundance ratio indicate that the Au catalyst is saturated upon initiation of growth leading to an increased amount of wurtzite structure in the wires. A specular x-ray scan identifies the various Au-Ga alloys, three Au lattice constants and a rough interface between nanowires and catalyst. Reciprocal space maps were obtained around Au Bragg points and show the development of the Au catalyst from a distribution largely oriented with respect to the lattice to a non-uniform distribution with several well-defined lattice constants.

Thermodynamic properties of PbTe, PbSe, and PbS: a first-principles study

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

Zhang, Yi; Ke, Xuezhi; Chen, Changfeng

2009-01-01

The recent discovery of novel lead chalcogenide-based thermoelectric materials has attracted great interest. These materials exhibit low thermal conductivity which is closely related to their lattice dynamics and thermodynamic properties. In this paper, we report a systematic study of electronic structures and lattice dynamics of the lead chalcogenides PbX (X=Te, Se, S) using first-principles density functional theory calculations and a direct force-constant method. We calculate the struc- tural parameters, elastic moduli, electronic band structures, dielectric constants, and Born effective charges. Moreover, we determine phonon dispersions, phonon density of states, and phonon softening modes in these materials. Based on the resultsmore » of these calculations, we further employ quasihar- monic approximation to calculate the heat capacity, internal energy, and vibrational entropy. The obtained results are in good agreement with experimental data. Lattice thermal conductivities are evaluated in terms of the Gruneisen parameters. The mode Gruneisen parameters are calculated to explain the anharmonicity in these materials. The effect of the spin-orbit interaction is found to be negligible in determining the thermodynamic properties of PbTe, PbSe, and PbS.« less

Polaronic Charge Carrier-Lattice Interactions in Lead Halide Perovskites.

PubMed

Wolf, Christoph; Cho, Himchan; Kim, Young-Hoon; Lee, Tae-Woo

2017-10-09

Almost ten years after the renaissance of the popular perovskite-type semiconductors based on lead salts with the general formula AMX 3 (A=organic or inorganic cation; M=divalent metal; X=halide), many facets of photophysics continue to puzzle researchers. In this Minireview, light is shed on the low mobilities of charge carriers in lead halide perovskites with special focus on the lattice properties at non-zero temperature. The polar and soft lattice leads to pronounced electron-phonon coupling, limiting carrier mobility and retarding recombination. We propose that the proper picture of excited charge carriers at temperature ranges that are relevant for device operations is that of a polaron, with Fröhlich coupling constants between 1<α<3. Under the aspect of light-emitting diode application, APbX 3 perovskite show moderate second order (bimolecular) recombination rates and high third-order (Auger) rate constants. It has become apparent that this is a direct consequence of the anisotropic polar A-site cation in organic-inorganic hybrid perovskites and might be alleviated by replacing the organic moiety with an isotropic cation. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Determination of the Unstable States of the Solid State Plasma in Semiconductor Devices

DTIC Science & Technology

1988-05-01

of the carrier moving through the lattice potentials, which alter the carrier’s response to an external electromag- netic field. so If the average...see quantum mechanical affects from the lattice potentials and a spread in carrier momentums due to the Heisenburg Uncertainty Principle. We can...us to account for the quantum mechanical source of the plasma. That source is the lattice . At values of the quantum compression parameter near unity

Quasiclassical analysis of Bloch oscillations in non-Hermitian tight-binding lattices

NASA Astrophysics Data System (ADS)

Graefe, E. M.; Korsch, H. J.; Rush, A.

2016-07-01

Many features of Bloch oscillations in one-dimensional quantum lattices with a static force can be described by quasiclassical considerations for example by means of the acceleration theorem, at least for Hermitian systems. Here the quasiclassical approach is extended to non-Hermitian lattices, which are of increasing interest. The analysis is based on a generalised non-Hermitian phase space dynamics developed recently. Applications to a single-band tight-binding system demonstrate that many features of the quantum dynamics can be understood from this classical description qualitatively and even quantitatively. Two non-Hermitian and PT-symmetric examples are studied, a Hatano-Nelson lattice with real coupling constants and a system with purely imaginary couplings, both for initially localised states in space or in momentum. It is shown that the time-evolution of the norm of the wave packet and the expectation values of position and momentum can be described in a classical picture.

Optical analysis of the fine crystalline structure of artificial opal films.

PubMed

Lozano, G; Dorado, L A; Schinca, D; Depine, R A; Míguez, H

2009-11-17

Herein, we present a detailed analysis of the structure of artificial opal films. We demonstrate that, rather than the generally assumed face centered cubic lattice of spheres, opal films are better approximated by rhombohedral assemblies of distorted colloids. Detailed analysis of the optical response in a very wide spectral range (0.4 < or = a/lambda < or = 2, where a is the conventional lattice constant), as well as at perpendicular and off-normal directions, unambiguously shows that the interparticle distance coincides very approximately with the expected diameter only along directions contained in the same close-packed plane but differs significantly in directions oblique to the [111] one. A full description of the real and reciprocal lattices of actual opal films is provided, as well as of the photonic band structure of the proposed arrangement. The implications of this distortion in the optical response of the lattice are discussed.

Lattice Boltzmann Equation On a 2D Rectangular Grid

NASA Technical Reports Server (NTRS)

Bouzidi, MHamed; DHumieres, Dominique; Lallemand, Pierre; Luo, Li-Shi; Bushnell, Dennis M. (Technical Monitor)

2002-01-01

We construct a multi-relaxation lattice Boltzmann model on a two-dimensional rectangular grid. The model is partly inspired by a previous work of Koelman to construct a lattice BGK model on a two-dimensional rectangular grid. The linearized dispersion equation is analyzed to obtain the constraints on the isotropy of the transport coefficients and Galilean invariance for various wave propagations in the model. The linear stability of the model is also studied. The model is numerically tested for three cases: (a) a vortex moving with a constant velocity on a mesh periodic boundary conditions; (b) Poiseuille flow with an arbitrasy inclined angle with respect to the lattice orientation: and (c) a cylinder &symmetrically placed in a channel. The numerical results of these tests are compared with either analytic solutions or the results obtained by other methods. Satisfactory results are obtained for the numerical simulations.

Chemistry Notes.

ERIC Educational Resources Information Center

School Science Review, 1981

1981-01-01

Outlines laboratory procedures, demonstrations, teaching suggestions, and content information related to chemistry. Topics include polarizing power; calorimetry and momentum; microcomputers in school chemistry; a constant-volume dispenser for liquids, floating magnets, and crystal lattices; preparation of chromium; and solvent polarity and…

Comment on “Equilibrium constants and rate constants for adsorbates: Two-dimensional (2D) ideal gas, 2D ideal lattice gas, and ideal hindered translator models”

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

Savara, Aditya

The paper by Campbell et al. was recently brought to my attention. This comment is written to provide greater clarity to the community to prevent misconceptions regarding the entropies being discussed in that work and to clarify the differences between the adsorbate standard states suggested by Campbell and by Savara.

Comment on “Equilibrium constants and rate constants for adsorbates: Two-dimensional (2D) ideal gas, 2D ideal lattice gas, and ideal hindered translator models”

DOE PAGES

Savara, Aditya

2016-08-15

The paper by Campbell et al. was recently brought to my attention. This comment is written to provide greater clarity to the community to prevent misconceptions regarding the entropies being discussed in that work and to clarify the differences between the adsorbate standard states suggested by Campbell and by Savara.

Precision Light Flavor Physics from Lattice QCD

NASA Astrophysics Data System (ADS)

Murphy, David

In this thesis we present three distinct contributions to the study of light flavor physics using the techniques of lattice QCD. These results are arranged into four self-contained papers. The first two papers concern global fits of the quark mass, lattice spacing, and finite volume dependence of the pseudoscalar meson masses and decay constants, computed in a series of lattice QCD simulations, to partially quenched SU(2) and SU(3) chiral perturbation theory (chiPT). These fits determine a subset of the low energy constants of chiral perturbation theory -- in some cases with increased precision, and in other cases for the first time -- which, once determined, can be used to compute other observables and amplitudes in chiPT. We also use our formalism to self-consistently probe the behavior of the (asymptotic) chiral expansion as a function of the quark masses by repeating the fits with different subsets of the data. The third paper concerns the first lattice QCD calculation of the semileptonic K0 → pi-l +nul ( Kl3) form factor at vanishing momentum transfer, f+Kpi(0), with physical mass domain wall quarks. The value of this form factor can be combined with a Standard Model analysis of the experimentally measured K0 → pi -l+nu l decay rate to extract a precise value of the Cabibbo-Kobayashi-Maskawa (CKM) matrix element Vus, and to test unitarity of the CKM matrix. We also discuss lattice calculations of the pion and kaon decay constants, which can be used to extract Vud through an analogous Standard Model analysis of experimental constraints on leptonic pion and kaon decays. The final paper explores the recently proposed exact one flavor algorithm (EOFA). This algorithm has been shown to drastically reduce the memory footprint required to simulate single quark flavors on the lattice relative to the widely used rational hybrid Monte Carlo (RHMC) algorithm, while also offering modest O(20%) speed-ups. We independently derive the exact one flavor action, explore its equivalence to the RHMC action, and demonstrate that additional preconditioning techniques can be used to significantly accelerate EOFA simulations. We apply EOFA to the ongoing RBC/UKQCD calculation of the Delta I = 1/2 K → pipi decay amplitude, and demonstrate that, in this context, gauge field configurations can be generated a factor of 4.2 times faster using an EOFA-based simulation rather than the previous RHMC-based simulations. We expect that EOFA will help to significantly reduce the statistical error in the first-principles determination of the Standard Model CP-violation parameters epsilon and epsilon' offered by the K → pipi calculation.

The relationship between bond ionicity, lattice energy, coefficient of thermal expansion and microwave dielectric properties of Nd(Nb(1-x)Sb(x))O4 ceramics.

PubMed

Zhang, Ping; Zhao, Yonggui; Wang, Xiuyu

2015-06-28

The crystalline structure refinement, chemical bond ionicity, lattice energy and coefficient of thermal expansion were carried out for Nd(Nb(1-x)Sb(x))O4 ceramics with a monoclinic fergusonite structure to investigate the correlations between the crystalline structure, phase stability, bond ionicity, lattice energy, coefficient of thermal expansion, and microwave dielectric properties. The bond ionicity, lattice energy, and coefficient of thermal expansion of Nd(Nb(1-x)Sb(x))O4 ceramics were calculated using a semiempirical method based on the complex bond theory. The phase structure stability varied with the lattice energy which was resulted by the substitution constant of Sb(5+). With the increasing of the Sb(5+) contents, the decrease of Nb/Sb-O bond ionicity was observed, which could be contributed to the electric polarization. The ε(r) had a close relationship with the Nb/Sb-O bond ionicity. The increase of the Q×f and |τ(f)| values could be attributed to the lattice energy and the coefficient of thermal expansion. The microwave dielectric properties of Nd(Nb(1-x)Sb(x))O4 ceramics with the monoclinic fergusonite structure were strongly dependent on the chemical bond ionicity, lattice energy and coefficient of thermal expansion.

Complete band gaps of phononic crystal plates with square rods.

PubMed

El-Naggar, Sahar A; Mostafa, Samia I; Rafat, Nadia H

2012-04-01

Much of previous work has been devoted in studying complete band gaps for bulk phononic crystal (PC). In this paper, we theoretically investigate the existence and widths of these gaps for PC plates. We focus our attention on steel rods of square cross sectional area embedded in epoxy matrix. The equations for calculating the dispersion relation for square rods in a square or a triangular lattice have been derived. Our analysis is based on super cell plane wave expansion (SC-PWE) method. The influence of inclusions filling factor and plate thickness on the existence and width of the phononic band gaps has been discussed. Our calculations show that there is a certain filling factor (f=0.55) below which arrangement of square rods in a triangular lattice is superior to the arrangement in a square lattice. A comparison between square and circular cross sectional rods reveals that the former has superior normalized gap width than the latter in case of a square lattice. This situation is switched in case of a triangular lattice. Moreover, a maximum normalized gap width of 0.7 can be achieved for PC plate of square rods embedded in a square lattice and having height 90% of the lattice constant. Copyright © 2011 Elsevier B.V. All rights reserved.

Structure and Stoichiometry in Supervalent Doped Li 7La 3 Zr 2O 12

DOE PAGES

Mukhopadhyay, Saikat; Thompson, Travis; Sakamoto, Jeff; ...

2015-04-20

The oxide garnet material Li 7La 3 Zr 2O 12 shows remarkably high ionic conductivity when doped with supervalent ions that are charge compensated by Li vacancies and is currently one of the best candidates for development of a technologically relevant solid electrolyte. Determination of optimal dopant concentration, however, has remained a persistent problem due to the extreme difficulty of establishing the actual (as compared to nominal) stoichiometry of intentionally doped materials and by the fact that it is still not entirely clear what level of lattice expansion/contraction best promotes. ionic diffusion. By combining careful synthesis, neutron diffraction, high-resolution X-raymore » diffraction (XRD), Raman measurements, and density functional theory calculations, we show that structure and stoichiometry are intimately related such that the former can in many cases be used as a gauge of the latter. We show that different Li-vacancy creating supervalent ions (Al 3+ vs Ta 5+) affect the structure very differently, both in terms of the lattice constant, which is easily measurable, and hi terms of the local structure, which can be difficult or impossible to access experimentally but may have important ramifications for conduction. We carefully correlate the lattice constant to dopant type/concentration via Vegard's law and then further correlate these quantities to relevant local structural parameters. In conclusion, our work opens the possibility of developing a codopant scheme that optimizes the Li vacancy concentration and the lattice size simultaneously.« less

Correspondence between spanning trees and the Ising model on a square lattice

NASA Astrophysics Data System (ADS)

Viswanathan, G. M.

2017-06-01

An important problem in statistical physics concerns the fascinating connections between partition functions of lattice models studied in equilibrium statistical mechanics on the one hand and graph theoretical enumeration problems on the other hand. We investigate the nature of the relationship between the number of spanning trees and the partition function of the Ising model on the square lattice. The spanning tree generating function T (z ) gives the spanning tree constant when evaluated at z =1 , while giving the lattice green function when differentiated. It is known that for the infinite square lattice the partition function Z (K ) of the Ising model evaluated at the critical temperature K =Kc is related to T (1 ) . Here we show that this idea in fact generalizes to all real temperatures. We prove that [Z(K ) s e c h 2 K ] 2=k exp[T (k )] , where k =2 tanh(2 K )s e c h (2 K ) . The identical Mahler measure connects the two seemingly disparate quantities T (z ) and Z (K ) . In turn, the Mahler measure is determined by the random walk structure function. Finally, we show that the the above correspondence does not generalize in a straightforward manner to nonplanar lattices.

Chiral extrapolations of the ρ ( 770 ) meson in N f = 2 + 1 lattice QCD simulations

DOE PAGES

Hu, B.; Molina, R.; Döring, M.; ...

2017-08-24

Recentmore » $$N_f=2+1$$ lattice data for meson-meson scattering in $p$-wave and isospin $I=1$ are analyzed using a unitarized model inspired by Chiral Perturbation Theory in the inverse-amplitude formulation for two and three flavors. We perform chiral extrapolations that postdict phase shifts extracted from experiment quite well. Additionally, the low-energy constants are compared to the ones from a recent analysis of $$N_f=2$$ lattice QCD simulations to check for the consistency of the hadronic model used here. Some inconsistencies are detected in the fits to $$N_f=2+1$$ data, in contrast to the previous analysis of $$N_f=2$$ data.« less

Growth and properties of GaSbBi alloys

NASA Astrophysics Data System (ADS)

Rajpalke, M. K.; Linhart, W. M.; Birkett, M.; Yu, K. M.; Scanlon, D. O.; Buckeridge, J.; Jones, T. S.; Ashwin, M. J.; Veal, T. D.

2013-09-01

Molecular-beam epitaxy has been used to grow GaSb1-xBix alloys with x up to 0.05. The Bi content, lattice expansion, and film thickness were determined by Rutherford backscattering and x-ray diffraction, which also indicate high crystallinity and that >98% of the Bi atoms are substitutional. The observed Bi-induced lattice dilation is consistent with density functional theory calculations. Optical absorption measurements and valence band anticrossing modeling indicate that the room temperature band gap varies from 720 meV for GaSb to 540 meV for GaSb0.95Bi0.05, corresponding to a reduction of 36 meV/%Bi or 210 meV per 0.01 Å change in lattice constant.

Dynamical Quasicondensation of Hard-Core Bosons at Finite Momenta: A Non-equilibrium Condensation Effect

NASA Astrophysics Data System (ADS)

Heidrich-Meisner, Fabian; Vidmar, L.; Ronzheimer, J. P.; Hodgman, S.; Schreiber, M.; Braun, S.; Langer, S.; Bloch, I.; Schneider, U.

2016-05-01

Long-range order in quantum many-body systems is usually associated with equilibrium situations. Here, we experimentally investigate the quasicondensation of strongly interacting bosons at finite momenta in a far-from-equilibrium case. We prepare an inhomogeneous initial state consisting of one-dimensional Mott insulators in the center of otherwise empty one-dimensional chains in an optical lattice with a lattice constant d. After suddenly quenching the trapping potential to zero, we observe the onset of coherence in spontaneously forming quasicondensates in the lattice. Remarkably, the emerging phase order differs from the ground-state order and is characterized by peaks at finite momenta +/-(π / 2)(ℏ / d) in the momentum distribution function. Supported by the DFG via FOR 801.

Micropropulsion devices based on molecular acceleration by pulsed optical lattices

NASA Astrophysics Data System (ADS)

Shneider, Mikhail N.; Gimelshein, Sergey F.; Barker, Peter F.

2006-03-01

The ability of a traveling periodic optical potential to increase the thrust and specific impulse of microthrusters is investigated. Two flow regimes, high density and low density, are considered. The thrust from a micronozzle, with a stagnation pressure of 1 atm and temperature of 300 K, can be increased by more than an order of magnitude. These conditions can be achieved for a constant velocity lattice, produced by two near counterpropagating optical fields that are focused into the nozzle throat. A propulsion system that operates in low-density regime and is driven by molecules trapped by an accelerating optical lattice is proposed. It is shown that such a system has a potential to achieve a specific impulse of thousands of seconds.

A Firefly-Inspired Method for Protein Structure Prediction in Lattice Models

PubMed Central

Maher, Brian; Albrecht, Andreas A.; Loomes, Martin; Yang, Xin-She; Steinhöfel, Kathleen

2014-01-01

We introduce a Firefly-inspired algorithmic approach for protein structure prediction over two different lattice models in three-dimensional space. In particular, we consider three-dimensional cubic and three-dimensional face-centred-cubic (FCC) lattices. The underlying energy models are the Hydrophobic-Polar (H-P) model, the Miyazawa–Jernigan (M-J) model and a related matrix model. The implementation of our approach is tested on ten H-P benchmark problems of a length of 48 and ten M-J benchmark problems of a length ranging from 48 until 61. The key complexity parameter we investigate is the total number of objective function evaluations required to achieve the optimum energy values for the H-P model or competitive results in comparison to published values for the M-J model. For H-P instances and cubic lattices, where data for comparison are available, we obtain an average speed-up over eight instances of 2.1, leaving out two extreme values (otherwise, 8.8). For six M-J instances, data for comparison are available for cubic lattices and runs with a population size of 100, where, a priori, the minimum free energy is a termination criterion. The average speed-up over four instances is 1.2 (leaving out two extreme values, otherwise 1.1), which is achieved for a population size of only eight instances. The present study is a test case with initial results for ad hoc parameter settings, with the aim of justifying future research on larger instances within lattice model settings, eventually leading to the ultimate goal of implementations for off-lattice models. PMID:24970205

A firefly-inspired method for protein structure prediction in lattice models.

PubMed

Maher, Brian; Albrecht, Andreas A; Loomes, Martin; Yang, Xin-She; Steinhöfel, Kathleen

2014-01-07

We introduce a Firefly-inspired algorithmic approach for protein structure prediction over two different lattice models in three-dimensional space. In particular, we consider three-dimensional cubic and three-dimensional face-centred-cubic (FCC) lattices. The underlying energy models are the Hydrophobic-Polar (H-P) model, the Miyazawa-Jernigan (M-J) model and a related matrix model. The implementation of our approach is tested on ten H-P benchmark problems of a length of 48 and ten M-J benchmark problems of a length ranging from 48 until 61. The key complexity parameter we investigate is the total number of objective function evaluations required to achieve the optimum energy values for the H-P model or competitive results in comparison to published values for the M-J model. For H-P instances and cubic lattices, where data for comparison are available, we obtain an average speed-up over eight instances of 2.1, leaving out two extreme values (otherwise, 8.8). For six M-J instances, data for comparison are available for cubic lattices and runs with a population size of 100, where, a priori, the minimum free energy is a termination criterion. The average speed-up over four instances is 1.2 (leaving out two extreme values, otherwise 1.1), which is achieved for a population size of only eight instances. The present study is a test case with initial results for ad hoc parameter settings, with the aim of justifying future research on larger instances within lattice model settings, eventually leading to the ultimate goal of implementations for off-lattice models.

Effect of Different Loading Conditions on the Nucleation and Development of Shear Zones Around Material Heterogeneities

NASA Astrophysics Data System (ADS)

Rybacki, E.; Nardini, L.; Morales, L. F.; Dresen, G.

2017-12-01

Rock deformation at depths in the Earth's crust is often localized in high temperature shear zones, which occur in the field at different scales and in a variety of lithologies. The presence of material heterogeneities has long been recognized to be an important cause for shear zones evolution, but the mechanisms controlling initiation and development of localization are not fully understood, and the question of which loading conditions (constant stress or constant deformation rate) are most favourable is still open. To better understand the effect of boundary conditions on shear zone nucleation around heterogeneities, we performed a series of torsion experiments under constant twist rate (CTR) and constant torque (CT) conditions in a Paterson-type deformation apparatus. The sample assemblage consisted of copper-jacketed Carrara marble hollow cylinders with one weak inclusion of Solnhofen limestone. The CTR experiments were performed at maximum bulk strain rates of 1.8-1.9*10-4 s-1, yielding shear stresses of 19-20 MPa. CT tests were conducted at shear stresses between 18.4 and 19.8 MPa resulting in shear strain rates of 1-2*10-4 s-1. All experiments were run at 900 °C temperature and 400 MPa confining pressure. Maximum bulk shear strains (γ) were ca. 0.3 and 1. Strain localized within the host marble in front of the inclusion in an area termed process zone. Here grain size reduction is intense and local shear strain (estimated from markers on the jackets) is up to 8 times higher than the applied bulk strain, rapidly dropping to 2 times higher at larger distance from the inclusion. The evolution of key microstructural parameters such as average grain size and average grain orientation spread (GOS, a measure of lattice distortion) within the process zone, determined by electron backscatter diffraction analysis, differs significantly as a function of loading conditions. Both parameters indicate that, independent of bulk strain and distance from the inclusion, the contribution of small strain-free recrystallized grains is larger in CTR than in CT samples. Our results suggest that loading conditions substantially affect material heterogeneity-induced localization in its nucleation and transient stages.

Is there lattice contraction in multicomponent metal oxides? Case study for GdVO4:Eu3+ nanoparticles.

PubMed

Yang, Liusai; Li, Liping; Zhao, Minglei; Fu, Chaochao; Li, Guangshe

2013-08-02

Metal oxide nanomaterials have been found to have great potential for diverse applications due to their unique relationships between structure and properties. Lattice expansion as particle size reduces was previously considered to be general for metal oxide nanomaterials. It is now a great challenge to see if lattice contraction could be induced by the size effect for metal oxide nanomaterials. ABO4 metal oxides (e.g., CaWO4, GdVO4, and CdWO4) are some of the most important functional materials with many applications, while such oxides at the nanoscale are never reported to show a lattice contraction. This work presents a first report on the variation from lattice expansion to lattice contraction by tuning the microstructures of GdVO4:Eu(3+) nanocrystals. A hydrothermal method was adopted to synthesize GdVO4:Eu(3+) nanocrystals, and then these nanoparticles were calcined at 600 ° C in air. It is found that particle size reduction led to a lattice contraction for the calcined samples, which is in contrast to the lattice expansion observed for the hydrothermally synthesized counterparts or many other metal oxide nanomaterials. In addition, the lattice symmetry of the calcined samples remained almost a constant. The results indicate that the negative surface stress was eliminated by calcination treatment, leading to a homogeneous compression process in the lattice structure of the calcined GdVO4:Eu(3+) nanocrystals. Furthermore, Eu(3+) was taken as a structural probe and a luminescence center to study the local environments pertinent to these structural changes and to optimize the photoluminescence performance.

Growth Structure and Properties of Gradient Nanocrystalline Coatings of the Ti-Al-Si-Cu-N System

NASA Astrophysics Data System (ADS)

Ovchinnikov, S. V.; Pinzhin, Yu. P.

2016-10-01

Methods of electron microprobe analysis, X-ray structure analysis and electron microscopy were used to study the element composition and features of the structure-phase, elastic stress state of nanocrystalline coatings of the Ti- Al- Si- Cu- N system with gradient of copper concentration across their thickness. The authors established the effects of element composition modification, non-monotonous behavior of the lattice constant of alloyed nitride and rise in the bending-torsion value of the crystalline lattice in individual nanocrystals to values of around 400 degrees/μm with increase in copper concentration, whereas the sizes of alloyed nitride crystals remained practically unchanged. Mechanical (hardness), adhesion and tribological properties of coatings were examined. Comparative analysis demonstrates higher values of adhesion characteristics in the case of gradient coatings of the Ti- Al- Si- Cu- N system than in the case of single-layer (with constant element concentration) analogues.

Half-metallicity and tetragonal distortion in semi-Heusler alloy FeCrSe

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

Huang, H. M., E-mail: smilehhm@163.com; Luo, S. J.; Yao, K. L.

2014-01-28

Full-potential linearized augmented plane wave methods are carried out to investigate the electronic structures and magnetic properties in semi-Heusler alloy FeCrSe. Results show that FeCrSe is half-metallic ferromagnet with the half-metallic gap 0.31 eV at equilibrium lattice constant. Calculated total magnetic moment of 2.00μ{sub B} per formula unit follows the Slater-Pauling rule quite well. Two kinds of structural changes are used to investigate the sensitivity of half-metallicity. It is found that the half-metallicity can be retained when lattice constant is changed by −4.56% to 3.52%, and the results of tetragonal distortion indicate the half-metallicity can be kept at the range ofmore » c/a ratio from 0.85 to 1.20. The Curie temperature, cohesive energy, and heat of formations of FeCrSe are also discussed.« less

Study on Light Extraction from GaN-based Green Light-Emitting Diodes Using Anodic Aluminum Oxide Pattern and Nanoimprint Lithography

PubMed Central

Jiang, Shengxiang; Feng, Yulong; Chen, Zhizhong; Zhang, Lisheng; Jiang, Xianzhe; Jiao, Qianqian; Li, Junze; Chen, Yifan; Li, Dongsan; Liu, Lijian; Yu, Tongjun; Shen, Bo; Zhang, Guoyi

2016-01-01

An anodic aluminum oxide (AAO) patterned sapphire substrate, with the lattice constant of 520 ± 40 nm, pore dimension of 375 ± 50 nm, and height of 450 ± 25 nm was firstly used as a nanoimprint lithography (NIL) stamp and imprinted onto the surface of the green light-emitting diode (LED). A significant light extraction efficiency (LEE) was improved by 116% in comparison to that of the planar LED. A uniform broad protrusion in the central area and some sharp lobes were also obtained in the angular resolution photoluminescence (ARPL) for the AAO patterned LED. The mechanism of the enhancement was correlated to the fluctuations of the lattice constant and domain orientation of the AAO-pattern, which enabled the extraction of more guided modes from the LED device. PMID:26902178

FAST TRACK COMMUNICATION: The unusual asymptotics of three-sided prudent polygons

NASA Astrophysics Data System (ADS)

Beaton, Nicholas R.; Flajolet, Philippe; Guttmann, Anthony J.

2010-08-01

We have studied the area-generating function of prudent polygons on the square lattice. Exact solutions are obtained for the generating function of two-sided and three-sided prudent polygons, and a functional equation is found for four-sided prudent polygons. This is used to generate series coefficients in polynomial time, and these are analysed to determine the asymptotics numerically. A careful asymptotic analysis of the three-sided polygons produces a most surprising result. A transcendental critical exponent is found, and the leading amplitude is not quite a constant, but is a constant plus a small oscillatory component with an amplitude approximately 10-8 times that of the leading amplitude. This effect cannot be seen by any standard numerical analysis, but it may be present in other models. If so, it changes our whole view of the asymptotic behaviour of lattice models.

High-precision determination of the pi, K, D, and Ds decay constants from lattice QCD.

PubMed

Follana, E; Davies, C T H; Lepage, G P; Shigemitsu, J

2008-02-15

We determine D and D(s) decay constants from lattice QCD with 2% errors, 4 times better than experiment and previous theory: f(D(s))=241(3) MeV, f(D)=207(4) MeV, and fD(s))/f(D)=1.164(11). We also obtain f(K)/f(pi)=1.189(7) and (f(D(s))/f(D))/(f(K)/f(pi))=0.979(11). Combining with experiment gives V(us)=0.2262(14) and V(cs)/V(cd) of 4.43(41). We use a highly improved quark discretization on MILC gluon fields that include realistic sea quarks, fixing the u/d, s, and c masses from the pi, K, and eta(c) meson masses. This allows a stringent test against experiment for D and D(s) masses for the first time (to within 7 MeV).

THE AB INITIO CALCULATION OF THE DYNAMICAL AND THE THERMODYNAMIC PROPERTIES OF THE ZINC-BLENDE GaX (X=N, P, As AND Sb)

NASA Astrophysics Data System (ADS)

Bouhadda, Y.; Bentabet, A.; Fenineche, N. E.; Boudouma, Y.

2012-12-01

By this work, we aim to study the dynamical and the thermodynamic properties of the zinc-blende GaX (X = N, P, As and Sb) using the Ab initio simulation method. Indeed, we studied the lattice dynamics, the constant-volume specific heat (Cv), the internal energy (U), the entropy (S) and the free energy (F). The observed differences between the properties of GaX elements were discussed. Our results and the available literature data (theoretical and experimental) seems to be in good agreement. Moreover, Cv, U, F and S were calculated by using the harmonic approximation in the calculation of the dynamic lattice vibration. The good agreement between our results of both the phonon frequency, the constant-volume specific heat and the experimental data allows us to conclude that our results of S, U and F of GaX were well predicted.

Effects of S and N doping on the structural, magnetic and electronic properties of rutile CrO2

NASA Astrophysics Data System (ADS)

Xie, You; Zhou, An-Ning; Sun, Kai-Gang; Zhang, Ya-Ting; Huo, Yi-Ping; Wang, Su-Fang; Zhang, Jian-Min

2016-05-01

Magnetic and electronic properties of S- and N-doped CrO2 are studied by using the first-principle projector augmented wave potential within the generalized gradient approximation. The optimized lattice constants for CrO2 agree well with the previous work. With increasing S doping (N doping), the lattice constants of CrO2-xSx (CrO2-xNx) (x=0.5, 1 and 1.5) all increase (decrease), While these compounds remain the tetragonal structure. CrO1.5S0.5, CrO1.5N0.5 and CrON compounds remain the half-metallicity, while the band gap is determined by different factors. It is also found that the change of the total magnetic moment with equivalent atom S doping in CrO2 compound is small except for x=1.

Theoretical investigation of structural, mechanical and electronic properties of GaAs1-xNx alloys under ambient and high pressure

NASA Astrophysics Data System (ADS)

Li, Jian; Han, Xiuxun; Dong, Chen; Fan, Changzeng

2017-12-01

Using first-principles total energy calculations, we have studied the structural, mechanical and electronic properties of GaAs1-xNx ternary semiconductor alloys with the zinc-blende crystal structure over the whole nitrogen concentration range (with x from 0 to 1) within density functional theory (DFT) framework. To obtain the ideal band gap, we employ the semi-empirical approach called local density approximation plus the multi-orbital mean-field Hubbard model (LDA+U). The calculated results illustrate the varying lattice constants and band gap in GaAs1-xNx alloys as functions of the nitrogen concentration x. According to the pressure dependence of the lattice constants and volume, the higher N concentration alloy exhibits the better anti-compressibility. In addition, an increasing band gap is predicted under 20 GPa pressure for GaAs1-xNx alloys.

Ab-initio calculations of electronic, transport, and structural properties of boron phosphide

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

Ejembi, J. I.; Nwigboji, I. H.; Franklin, L.

2014-09-14

We present results from ab-initio, self-consistent density functional theory calculations of electronic and related properties of zinc blende boron phosphide (zb-BP). We employed a local density approximation potential and implemented the linear combination of atomic orbitals formalism. This technique follows the Bagayoko, Zhao, and Williams method, as enhanced by the work of Ekuma and Franklin. The results include electronic energy bands, densities of states, and effective masses. The calculated band gap of 2.02 eV, for the room temperature lattice constant of a=4.5383 Å, is in excellent agreement with the experimental value of 2.02±0.05 eV. Our result for the bulk modulus,more » 155.7 GPa, agrees with experiment (152–155 GPa). Our predictions for the equilibrium lattice constant and the corresponding band gap, for very low temperatures, are 4.5269 Å and 2.01 eV, respectively.« less

Structural and dynamical properties of Bridgman-grown CdSexTe1-x (0

NASA Astrophysics Data System (ADS)

Talwar, Devki N.; Feng, Zhe Chuan; Lee, Jyh-Fu; Becla, P.

2013-04-01

Measurements of the Raman scattering and extended x-ray-absorption fine-structure (EXAFS) spectroscopy are reported on a series of Bridgman-grown zinc-blende CdTe1-xSex (0.35 ≥ x > 0.05) ternary alloys to empathize their lattice dynamical and structural properties. Low-temperature Raman spectra have revealed the classic CdTe-like (TO1, LO1) and CdSe-like (TO2, LO2) pairs of optical phonons. The composition-dependent peak positions of the LO2 modes exhibited shifts towards the higher-energy side, while those of the LO1 phonon frequencies have unveiled the slight redshifts. Detailed analyses of EXAFS data by using the first-principles bond orbital model have enabled us to estimate both the lattice relaxations and nearest-neighbor radial force constants around the Se/Te atoms in the CdTe/CdSe matrix. These results are methodically integrated in the “average t-matrix” formalism within the Green's-function theory for defining the impurity perturbations to comprehend the composition-dependent optical phonons in CdTe1-xSex alloys. Based on our comprehensive calculations of impurity modes in the low-composition regime x→ 0, we have assigned the weak phonon feature observed near ˜175 cm-1 in the low-temperature infrared reflectivity spectroscopy study to a SeTe localized vibrational mode.

Development of a new lattice physics code robin for PWR application

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

Zhang, S.; Chen, G.

2013-07-01

This paper presents a description of methodologies and preliminary verification results of a new lattice physics code ROBIN, being developed for PWR application at Shanghai NuStar Nuclear Power Technology Co., Ltd. The methods used in ROBIN to fulfill various tasks of lattice physics analysis are an integration of historical methods and new methods that came into being very recently. Not only these methods like equivalence theory for resonance treatment and method of characteristics for neutron transport calculation are adopted, as they are applied in many of today's production-level LWR lattice codes, but also very useful new methods like the enhancedmore » neutron current method for Dancoff correction in large and complicated geometry and the log linear rate constant power depletion method for Gd-bearing fuel are implemented in the code. A small sample of verification results are provided to illustrate the type of accuracy achievable using ROBIN. It is demonstrated that ROBIN is capable of satisfying most of the needs for PWR lattice analysis and has the potential to become a production quality code in the future. (authors)« less

Coupled double-distribution-function lattice Boltzmann method for the compressible Navier-Stokes equations.

PubMed

Li, Q; He, Y L; Wang, Y; Tao, W Q

2007-11-01

A coupled double-distribution-function lattice Boltzmann method is developed for the compressible Navier-Stokes equations. Different from existing thermal lattice Boltzmann methods, this method can recover the compressible Navier-Stokes equations with a flexible specific-heat ratio and Prandtl number. In the method, a density distribution function based on a multispeed lattice is used to recover the compressible continuity and momentum equations, while the compressible energy equation is recovered by an energy distribution function. The energy distribution function is then coupled to the density distribution function via the thermal equation of state. In order to obtain an adjustable specific-heat ratio, a constant related to the specific-heat ratio is introduced into the equilibrium energy distribution function. Two different coupled double-distribution-function lattice Boltzmann models are also proposed in the paper. Numerical simulations are performed for the Riemann problem, the double-Mach-reflection problem, and the Couette flow with a range of specific-heat ratios and Prandtl numbers. The numerical results are found to be in excellent agreement with analytical and/or other solutions.

The impact of chemical structure and molecular packing on the electronic polarisation of fullerene arrays.

PubMed

Few, Sheridan; Chia, Cleaven; Teo, Daniel; Kirkpatrick, James; Nelson, Jenny

2017-07-19

Electronic polarisation contributes to the electronic landscape as seen by separating charges in organic materials. The nature of electronic polarisation depends on the polarisability, density, and arrangement of polarisable molecules. In this paper, we introduce a microscopic, coarse-grained model in which we treat each molecule as a polarisable site, and use an array of such polarisable dipoles to calculate the electric field and associated energy of any arrangement of charges in the medium. The model incorporates chemical structure via the molecular polarisability and molecular packing patterns via the structure of the array. We use this model to calculate energies of charge pairs undergoing separation in finite fullerene lattices of different chemical and crystal structures. The effective dielectric constants that we estimate from this approach are in good quantitative agreement with those measured experimentally in C 60 and phenyl-C 61 -butyric acid methyl ester (PCBM) films, but we find significant differences in dielectric constant depending on packing and on direction of separation, which we rationalise in terms of density of polarisable fullerene cages in regions of high field. In general, we find lattices containing molecules of more isotropic polarisability tensors exhibit higher dielectric constants. By exploring several model systems we conclude that differences in molecular polarisability (and therefore, chemical structure) appear to be less important than differences in molecular packing and separation direction in determining the energetic landscape for charge separation. We note that the results are relevant for finite lattices, but not necessarily for infinite systems. We propose that the model could be used to design molecular systems for effective electronic screening.

Still states of bistable lattices, compatibility, and phase transition

NASA Astrophysics Data System (ADS)

Cherkaev, Andrej; Kouznetsov, Andrei; Panchenko, Alexander

2010-09-01

We study a two-dimensional triangular lattice made of bistable rods. Each rod has two equilibrium lengths, and thus its energy has two equal minima. A rod undergoes a phase transition when its elongation exceeds a critical value. The lattice is subject to a homogeneous strain and is periodic with a sufficiently large period. The effective strain of a periodic element is defined. After phase transitions, the lattice rods are in two different states and lattice strain is inhomogeneous, the Cauchy-Born rule is not applicable. We show that the lattice has a number of deformed still states that carry no stresses. These states densely cover a neutral region in the space of entries of effective strains. In this region, the minimal energy of the periodic lattice is asymptotically close to zero. When the period goes to infinity, the effective energy of such lattices has the “flat bottom” which we explicitly describe. The compatibility of the partially transited lattice is studied. We derive compatibility conditions for lattices and demonstrate a family of compatible lattices (strips) that densely covers the flat bottom region. Under an additional assumption of the small difference of two equilibrium lengths, we demonstrate that the still structures continuously vary with the effective strain and prove a linear dependence of the average strain on the concentration of transited rods.

Unidirectional Transition Waves in Bistable Lattices

NASA Astrophysics Data System (ADS)

Nadkarni, Neel; Arrieta, Andres F.; Chong, Christopher; Kochmann, Dennis M.; Daraio, Chiara

2016-06-01

We present a model system for strongly nonlinear transition waves generated in a periodic lattice of bistable members connected by magnetic links. The asymmetry of the on-site energy wells created by the bistable members produces a mechanical diode that supports only unidirectional transition wave propagation with constant wave velocity. We theoretically justify the cause of the unidirectionality of the transition wave and confirm these predictions by experiments and simulations. We further identify how the wave velocity and profile are uniquely linked to the double-well energy landscape, which serves as a blueprint for transition wave control.

Lattice gas simulations of dynamical geometry in one dimension.

PubMed

Love, Peter J; Boghosian, Bruce M; Meyer, David A

2004-08-15

We present numerical results obtained using a lattice gas model with dynamical geometry. The (irreversible) macroscopic behaviour of the geometry (size) of the lattice is discussed in terms of a simple scaling theory and obtained numerically. The emergence of irreversible behaviour from the reversible microscopic lattice gas rules is discussed in terms of the constraint that the macroscopic evolution be reproducible. The average size of the lattice exhibits power-law growth with exponent at late times. The deviation of the macroscopic behaviour from reproducibility for particular initial conditions ('rogue states') is investigated as a function of system size. The number of such 'rogue states' is observed to decrease with increasing system size. Two mean-field analyses of the macroscopic behaviour are also presented. Copyright 2004 The Royal Society

Solitons as candidates for energy carriers in Fermi-Pasta-Ulam lattices

NASA Astrophysics Data System (ADS)

Ming, Yi; Ye, Liu; Chen, Han-Shuang; Mao, Shi-Feng; Li, Hui-Min; Ding, Ze-Jun

2018-01-01

Currently, effective phonons (renormalized or interacting phonons) rather than solitary waves (for short, solitons) are regarded as the energy carriers in nonlinear lattices. In this work, by using the approximate soliton solutions of the corresponding equations of motion and adopting the Boltzmann distribution for these solitons, the average velocities of solitons are obtained and are compared with the sound velocities of energy transfer. Excellent agreements with the numerical results and the predictions of other existing theories are shown in both the symmetric Fermi-Pasta-Ulam-β lattices and the asymmetric Fermi-Pasta-Ulam-α β lattices. These clearly indicate that solitons are suitable candidates for energy carriers in Fermi-Pasta-Ulam lattices. In addition, the root-mean-square velocity of solitons can be obtained from the effective phonons theory.

First-principles study of crystal structure, elastic stiffness constants, piezoelectric constants, and spontaneous polarization of orthorhombic Pna21-M2O3 (M = Al, Ga, In, Sc, Y)

NASA Astrophysics Data System (ADS)

Shimada, Kazuhiro

2018-03-01

We perform first-principles calculations to investigate the crystal structure, elastic and piezoelectric properties, and spontaneous polarization of orthorhombic M2O3 (M = Al, Ga, In, Sc, Y) with Pna21 space group based on density functional theory. The lattice parameters, full elastic stiffness constants, piezoelectric stress and strain constants, and spontaneous polarization are successfully predicted. Comparison with available experimental and computational results indicates the validity of our computational results. Detailed analysis of the results clarifies the difference in the bonding character and the origin of the strong piezoelectric response and large spontaneous polarization.

Distribution of randomly diffusing particles in inhomogeneous media

NASA Astrophysics Data System (ADS)

Li, Yiwei; Kahraman, Osman; Haselwandter, Christoph A.

2017-09-01

Diffusion can be conceptualized, at microscopic scales, as the random hopping of particles between neighboring lattice sites. In the case of diffusion in inhomogeneous media, distinct spatial domains in the system may yield distinct particle hopping rates. Starting from the master equations (MEs) governing diffusion in inhomogeneous media we derive here, for arbitrary spatial dimensions, the deterministic lattice equations (DLEs) specifying the average particle number at each lattice site for randomly diffusing particles in inhomogeneous media. We consider the case of free (Fickian) diffusion with no steric constraints on the maximum particle number per lattice site as well as the case of diffusion under steric constraints imposing a maximum particle concentration. We find, for both transient and asymptotic regimes, excellent agreement between the DLEs and kinetic Monte Carlo simulations of the MEs. The DLEs provide a computationally efficient method for predicting the (average) distribution of randomly diffusing particles in inhomogeneous media, with the number of DLEs associated with a given system being independent of the number of particles in the system. From the DLEs we obtain general analytic expressions for the steady-state particle distributions for free diffusion and, in special cases, diffusion under steric constraints in inhomogeneous media. We find that, in the steady state of the system, the average fraction of particles in a given domain is independent of most system properties, such as the arrangement and shape of domains, and only depends on the number of lattice sites in each domain, the particle hopping rates, the number of distinct particle species in the system, and the total number of particles of each particle species in the system. Our results provide general insights into the role of spatially inhomogeneous particle hopping rates in setting the particle distributions in inhomogeneous media.

First-principles calculation of the structural and elastic properties of ternary metal nitrides TaxMo1-xN and TaxW1-xN

NASA Astrophysics Data System (ADS)

Bouamama, Kh.; Djemia, P.; Benhamida, M.

2015-09-01

First-principles pseudo-potentials calculations of the mixing enthalpy, of the lattice constants a0 and of the single-crystal elastic constants cij for ternary metal nitrides TaxMe1-xN (Me=Mo or W) alloys considering the cubic B1-rocksalt structure is carried out. For disordered ternary alloys, we employ the virtual crystal approximation VCA in which the alloy pseudopotentials are constructed within a first-principles VCA scheme. The supercell method SC is also used for ordered structures in order to evaluate clustering effects. We find that the mixing enthalpy still remains negative for TaxMe1-xN alloys in the whole composition range which implies these cubic TaxMo1-xN and TaxW1-xN ordered solid solutions are stable. We investigate the effect of Mo and W alloying on the trend of the mechanical properties of TaN. The effective shear elastic constant c44, the Cauchy pressure (c12-c44), and the shear to bulk modulus G/B ratio are used to discuss, respectively, the mechanical stability of the ternary structure and the brittle/ductile behavior in reference to TaN, MeN alloys. We determine the onset transition from the unstable structure to the stable one B1-rocksalt from the elastic stability criteria when alloying MeN with Ta. In a second stage, in the frame of anisotropic elasticity, we estimate by one homogenization method the averaged constants of the polycrystalline TaxMe1-xN alloys considering the special case of an isotropic medium with no crystallographic texture.

Influence of Zn doping on structural, optical and dielectric properties of LaFeO3

NASA Astrophysics Data System (ADS)

Manzoor, Samiya; Husain, Shahid

2018-05-01

The effect of Zn doping on structural, optical and dielectric properties of nano-crystalline LaFe1‑xZnxO3 (0.0 ≤ x ≤ 0.3) samples have been investigated. These samples are synthesized using conventional solid state reaction route. X-ray diffraction patterns with Rietveld analysis confirm the single phase nature of samples. Further, the sample formation has been confirmed by FTIR spectroscopy. All the samples are formed in orthorhombic crystal symmetry with Pbnm space group. The average crystallite sizes, calculated from the Scherer’s formula, lie in the range below 50 nm. Rietveld refinement technique is used to determine lattice parameters, bond lengths and unit cell volume. Williamson-Hall analysis has been performed to calculate the crystallite size and lattice strain. Crystallite sizes are found to be of nanometer range while the strain is of the order of 10‑3. Zn doping leads to the expansion of volume due to the tensile strain. Optical bandgap has been determined from Kubelka-Munk function using Tauc’s relation. Zinc doping in LaFeO3 leads to decrease in optical bandgap. Dielectric constant as a function of frequency is measured in the frequency range of 75 kHz–5 MHz. The dielectric behavior has been investigated by analyzing ‘universal dielectric response’ (UDR) model. The dielectric constant (ε‧) shows colossal value with Zn doping in the whole frequency range. However, the imaginary part (ε″) shows relaxational behavior which may be attributed to the strong correlation that exists between conduction mechanism and dielectric behavior in ferrites. Cole-Cole analysis has been done that confirms the dielectric material does not follow the ideal Debye theory but shows distribution of relaxation times. The a.c conductivity increases with frequency and with Zn doping due to the increased polaron hopping.

Limitation of optical properties through porous silicon photonic crystals influenced by porosity and lattice dynamic

NASA Astrophysics Data System (ADS)

Amedome Min-Dianey, Kossi Aniya; Zhang, Hao-Chun; M'Bouana, Noé Landry Privace; Kougblenou, Komi; Xia, Xinlin

2018-01-01

Finite differential time domain (FDTD) tools were applied to simulate the optical properties characteristics' through square and triangular lattices of porous silicon (pSi) photonic crystals (PhCs); which consisted of periodical patterns of circular air holes built into the pSi material. This was used to investigate the influence of porosity and lattice dynamic on the reflection, transmission and absorption characteristics through unit cell pSi PhC in the visible wavelength domain (400 nm - 700 nm). The numerical simulation was achieved using FDTD Lumerical solutions with periodic boundary conditions (PBC) and perfectly matched layers (PML) as the appropriate boundary conditions. The results revealed that the limitation of optical properties is dependent on porosity and the lattice dynamic in pSi PhC. This was presented by the trend; the higher the reflection the higher the porosity and a decrease in porosity led to an increase in absorption in both lattice considerations. It was discovered that attaining optimum properties for triangular lattice will entail considering porosities less than 50% and hole radius r to the lattice constant a ratio (r / a) above 0.3 for the absorption characteristic and below 0.3 for the transmission characteristic. Triangular lattice can be adapted to improve the optical pattern through the PhC. In addition, the optimisation of these properties through pSi PhCs was achieved by controlling porosity and the ratio r / a .

Neutron-proton scattering at next-to-next-to-leading order in Nuclear Lattice Effective Field Theory

DOE PAGES

Alarcón, Jose Manuel; Du, Dechuan; Klein, Nico; ...

2017-05-08

Here, we present a systematic study of neutron-proton scattering in Nuclear Lattice Effective Field Theory (NLEFT), in terms of the computationally efficient radial Hamiltonian method. Our leading-order (LO) interaction consists of smeared, local contact terms and static one-pion exchange. We show results for a fully non-perturbative analysis up to next-to-next-to-leading order (NNLO), followed by a perturbative treatment of contributions beyond LO. The latter analysis anticipates practical Monte Carlo simulations of heavier nuclei. We explore how our results depend on the lattice spacing a, and estimate sources of uncertainty in the determination of the low-energy constants of the next-to-leading-order (NLO) two-nucleonmore » force. We give results for lattice spacings ranging from a = 1.97 fm down to a = 0.98 fm, and discuss the effects of lattice artifacts on the scattering observables. At a = 0.98 fm, lattice artifacts appear small, and our NNLO results agree well with the Nijmegen partial-wave analysis for S-wave and P-wave channels. We expect the peripheral partial waves to be equally well described once the lattice momenta in the pion-nucleon coupling are taken to coincide with the continuum dispersion relation, and higher-order (N 3LO) contributions are included. Finally, we stress that for center-of-mass momenta below 100 MeV, the physics of the two-nucleon system is independent of the lattice spacing.« less

Alloying effects on structural and thermal behavior of Ti{sub 1-x}Zr{sub x}C: A first principles study

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

Chauhan, Mamta, E-mail: mamta-physics@yahoo.co.in; Gupta, Dinesh C., E-mail: sosfizix@gmail.com

2016-05-06

The formation energy, equilibrium lattice parameter, bulk modulus, Debye temperature and heat capacity at constant volume have been calculated for TiC, ZrC, and their intermediate alloys (Ti{sub 1-x}Zr{sub x}C, x = 0,0.25.0.5,0.75,1) using first principles approach. The calculated values of lattice parameter and bulk modulus agree well with the available experimental and earlier theoretical reports. The variation of lattice parameter and bulk modulus with the change in concentration of Zr atom in Ti{sub 1-x}Zr{sub x}C has also been reported. The heat capacities of TiC, ZrC, and their intermediate alloys have been calculated by considering both vibrational and electronic contributions.

First-principles investigation of structural, elastic, lattice dynamical and thermodynamic properties of lithium sulfur under pressure

NASA Astrophysics Data System (ADS)

Saib, S.; Bouarissa, N.

2017-10-01

In this study we report on the influence of hydrostatic pressure on structural, elastic, lattice dynamical and thermal properties of Li2S in the anti-fluorite structure using ab initio pseudopotential approach based on the density functional perturbation theory. Our results are found to be in good agreement with those existing in the literature. The present phonon dispersion spectra, dielectric constants and Born effective charges may be seen as the first investigation for the material under load. The pressure dependence of all features of interest has been examined and discussed. Besides, the temperature dependence of the lattice parameter and bulk modulus is predicted. The generalized elastic stability criteria showed that the material of interest is mechanically unstable for pressures beyond 55 GPa.

Effect of rattling motion without cage structure on lattice thermal conductivity in LaOBiS2-xSex

NASA Astrophysics Data System (ADS)

Lee, C. H.; Nishida, A.; Hasegawa, T.; Nishiate, H.; Kunioka, H.; Ohira-Kawamura, S.; Nakamura, M.; Nakajima, K.; Mizuguchi, Y.

2018-01-01

Low energy phonons in LaOBiS2-xSex are studied using inelastic neutron scattering. Dispersionless flat phonon branches that are mainly associated with a large vibration of Bi atoms are observed at a relatively low energy of E = 6-6.7 meV. The phonon energy softens upon Se doping presumably owing to its heavier atomic mass than the S atom and the expansion of the lattice constant. Simultaneously, the lattice thermal conductivity lowered upon Se doping as the same manner of the phonon softening. These suggest that despite the lack of an oversized cage in LaOBiS2-xSex, rattling motions of Bi atoms can scatter phonon like rattling in cage compounds, contributing to enhance the thermoelectric property.

The recombination velocity at III-V compound heterojunctions with applications to Al (x) Ga(1-x)As-GaAs(1-y)Sb(y)

NASA Technical Reports Server (NTRS)

Kim, J. S.

1978-01-01

Interface recombination velocity in AlxGa1-xAs-GaAs and A10.85 Ga0.15As-GaAs1-ySby heterojunction systems was studied as a function of lattice mismatch. The results are applied to the design of highly efficient III-V heterojunction solar cells. A horizontal liquid-phase epitaxial growth system was used to prepare p-p-p and p-p-n double heterojunction test samples with specified values of x and y. Samples were grown at each composition, with different GaAs and GaAsSb layer thicknesses. A method was developed to obtain the lattice mismatch and lattice constants in mixed single crystals grown on (100) and (111)B oriented GaAs substrates.

Coherent, atomically thin transition-metal dichalcogenide superlattices with engineered strain

NASA Astrophysics Data System (ADS)

Xie, Saien; Tu, Lijie; Han, Yimo; Huang, Lujie; Kang, Kibum; Lao, Ka Un; Poddar, Preeti; Park, Chibeom; Muller, David A.; DiStasio, Robert A.; Park, Jiwoong

2018-03-01

Epitaxy forms the basis of modern electronics and optoelectronics. We report coherent atomically thin superlattices in which different transition metal dichalcogenide monolayers—despite large lattice mismatches—are repeated and laterally integrated without dislocations within the monolayer plane. Grown by an omnidirectional epitaxy, these superlattices display fully matched lattice constants across heterointerfaces while maintaining an isotropic lattice structure and triangular symmetry. This strong epitaxial strain is precisely engineered via the nanoscale supercell dimensions, thereby enabling broad tuning of the optical properties and producing photoluminescence peak shifts as large as 250 millielectron volts. We present theoretical models to explain this coherent growth and the energetic interplay governing the ripple formation in these strained monolayers. Such coherent superlattices provide building blocks with targeted functionalities at the atomically thin limit.

Insights on dramatic radial fluctuations in track formation by energetic ions

DOE PAGES

Sachan, Ritesh; Lang, Maik; Trautmann, Christina; ...

2016-06-02

We discuss the insights on the unexpected dramatic radial variations in the ion tracks formed by energetic ion (2.3 GeV 208Pb) irradiation at a constant electronic energy-loss (~42 keV/nm) in pyrochlore structured Gd 2TiZrO 7. Though previous studies have shown track formation and average track diameter measurements, this work brings further clarity on why quantitative analysis of ion track formation in Gd 2Ti xZr (1-x)O 7 systems can be more complicated than the currently accepted behavior for ion tracks. The ion track profile is usually considered to be diametrically uniform at constant values of the electronic energy-loss. This study showsmore » the diameter variations to be as large as ~40% within an extremely short incremental track length of ~20 nm. Our molecular dynamics simulations show that these fluctuations in diameter of amorphous core and overall track diameter are attributed to (i) the stochastic nature of inelastic energy loss along the track and (ii) the random substitution of Ti atoms by Zr atoms on the B-site in the pyrochlore lattice. Furthermore, the partial substitution of Ti by Zr increases the favorability of the defect-fluorite structure formation over amorphous phase stochastically, by introducing localized inhomogeneity in atomic structure, density and strain.« less

Insights on dramatic radial fluctuations in track formation by energetic ions

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

Sachan, Ritesh; Lang, Maik; Trautmann, Christina

We discuss the insights on the unexpected dramatic radial variations in the ion tracks formed by energetic ion (2.3 GeV 208Pb) irradiation at a constant electronic energy-loss (~42 keV/nm) in pyrochlore structured Gd 2TiZrO 7. Though previous studies have shown track formation and average track diameter measurements, this work brings further clarity on why quantitative analysis of ion track formation in Gd 2Ti xZr (1-x)O 7 systems can be more complicated than the currently accepted behavior for ion tracks. The ion track profile is usually considered to be diametrically uniform at constant values of the electronic energy-loss. This study showsmore » the diameter variations to be as large as ~40% within an extremely short incremental track length of ~20 nm. Our molecular dynamics simulations show that these fluctuations in diameter of amorphous core and overall track diameter are attributed to (i) the stochastic nature of inelastic energy loss along the track and (ii) the random substitution of Ti atoms by Zr atoms on the B-site in the pyrochlore lattice. Furthermore, the partial substitution of Ti by Zr increases the favorability of the defect-fluorite structure formation over amorphous phase stochastically, by introducing localized inhomogeneity in atomic structure, density and strain.« less

Sb lattice diffusion in Si1-xGex/Si(001) heterostructures: Chemical and stress effects

NASA Astrophysics Data System (ADS)

Portavoce, A.; Gas, P.; Berbezier, I.; Ronda, A.; Christensen, J. S.; Kuznetsov, A. Yu.; Svensson, B. G.

2004-04-01

The Sb diffusion coefficient in Si1-xGex/Si1-yGey(001) heterostructures grown by molecular beam epitaxy (MBE) was measured for temperatures ranging from 700 to 850 °C, Ge composition from 0 to 20 % and biaxial pressure from -0.8 (tension) to 1.4 GPa (compression). A quantitative separation of composition and biaxial stress effects is made. We show that the Sb lattice diffusion coefficient: (i) increases with Ge concentration in relaxed layers or at constant biaxial pressure and (ii) increases with compressive biaxial stress and decreases with tensile biaxial stress at constant Ge composition. The enhancement of Sb lattice diffusion in Si1-xGex layers in epitaxy on Si(001) is thus due to the cooperative effect of Ge composition and induced compressive biaxial stress. However, the first effect (composition) is predominant. The activation volume of Sb diffusion in Si1-xGex layers is deduced from the variation of the Sb diffusion coefficients with biaxial pressure. This volume is negative. The sign of the activation volume, its absolute value and its variation with temperature confirm the prediction of the thermodynamic model proposed by Aziz, namely, that under a biaxial stress the activation volume is reduced to the relaxation volume.

Investigation of 2D photonic crystal structure based channel drop filter using quad shaped photonic crystal ring resonator for CWDM system

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

Chhipa, Mayur Kumar, E-mail: mayurchhipa1@gmail.com; Dusad, Lalit Kumar; Rajasthan Technical University, Kota, Rajasthan

In this paper, the design & performance of two dimensional (2-D) photonic crystal structure based channel drop filter is investigated using quad shaped photonic crystal ring resonator. In this paper, Photonic Crystal (PhC) based on square lattice periodic arrays of Gallium Indium Phosphide (GaInP) rods in air structure have been investigated using Finite Difference Time Domain (FDTD) method and photonic band gap is being calculated using Plane Wave Expansion (PWE) method. The PhC designs have been optimized for telecommunication wavelength λ= 1571 nm by varying the rods lattice constant. The number of rods in Z and X directions is 21 andmore » 20, with lattice constant 0.540 nm it illustrates that the arrangement of Gallium Indium Phosphide (GaInP) rods in the structure which gives the overall size of the device around 11.4 µm × 10.8 µm. The designed filter gives good dropping efficiency using 3.298, refractive index. The designed structure is useful for CWDM systems. This device may serve as a key component in photonic integrated circuits. The device is ultra compact with the overall size around 123 µm{sup 2}.« less

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

Alarcón, Jose Manuel; Du, Dechuan; Klein, Nico

Here, we present a systematic study of neutron-proton scattering in Nuclear Lattice Effective Field Theory (NLEFT), in terms of the computationally efficient radial Hamiltonian method. Our leading-order (LO) interaction consists of smeared, local contact terms and static one-pion exchange. We show results for a fully non-perturbative analysis up to next-to-next-to-leading order (NNLO), followed by a perturbative treatment of contributions beyond LO. The latter analysis anticipates practical Monte Carlo simulations of heavier nuclei. We explore how our results depend on the lattice spacing a, and estimate sources of uncertainty in the determination of the low-energy constants of the next-to-leading-order (NLO) two-nucleonmore » force. We give results for lattice spacings ranging from a = 1.97 fm down to a = 0.98 fm, and discuss the effects of lattice artifacts on the scattering observables. At a = 0.98 fm, lattice artifacts appear small, and our NNLO results agree well with the Nijmegen partial-wave analysis for S-wave and P-wave channels. We expect the peripheral partial waves to be equally well described once the lattice momenta in the pion-nucleon coupling are taken to coincide with the continuum dispersion relation, and higher-order (N 3LO) contributions are included. Finally, we stress that for center-of-mass momenta below 100 MeV, the physics of the two-nucleon system is independent of the lattice spacing.« less

Is there lattice contraction in multicomponent metal oxides? Case study for GdVO4:Eu3+ nanoparticles

NASA Astrophysics Data System (ADS)

Yang, Liusai; Li, Liping; Zhao, Minglei; Fu, Chaochao; Li, Guangshe

2013-08-01

Metal oxide nanomaterials have been found to have great potential for diverse applications due to their unique relationships between structure and properties. Lattice expansion as particle size reduces was previously considered to be general for metal oxide nanomaterials. It is now a great challenge to see if lattice contraction could be induced by the size effect for metal oxide nanomaterials. ABO4 metal oxides (e.g., CaWO4, GdVO4, and CdWO4) are some of the most important functional materials with many applications, while such oxides at the nanoscale are never reported to show a lattice contraction. This work presents a first report on the variation from lattice expansion to lattice contraction by tuning the microstructures of GdVO4:Eu3+ nanocrystals. A hydrothermal method was adopted to synthesize GdVO4:Eu3+ nanocrystals, and then these nanoparticles were calcined at 600 ° C in air. It is found that particle size reduction led to a lattice contraction for the calcined samples, which is in contrast to the lattice expansion observed for the hydrothermally synthesized counterparts or many other metal oxide nanomaterials. In addition, the lattice symmetry of the calcined samples remained almost a constant. The results indicate that the negative surface stress was eliminated by calcination treatment, leading to a homogeneous compression process in the lattice structure of the calcined GdVO4:Eu3+ nanocrystals. Furthermore, Eu3+ was taken as a structural probe and a luminescence center to study the local environments pertinent to these structural changes and to optimize the photoluminescence performance.

Metastability in the Spin-1 Blume-Emery-Griffiths Model within Constant Coupling Approximation

NASA Astrophysics Data System (ADS)

Ekiz, C.

2017-02-01

In this paper, the equilibrium properties of spin-1 Blume-Emery-Griffiths model are studied by using constant-coupling approximation. The dipolar and quadrupolar order parameters, the stable, metastable and unstable states and free energy of the model are investigated. The states are defined in terms of local minima of the free energy of system. The numerical calculations are presented for several values of exchange interactions on the simple cubic lattice with q = 6.

Structural and electromagnetic characterization of Co-Mn doped Ni-Sn ferrites fabricated via micro-emulsion route

NASA Astrophysics Data System (ADS)

Ali, Rajjab; Azhar Khan, Muhammad; Manzoor, Alina; Shahid, Muhammad; Farooq Warsi, Muhammad

2017-11-01

Ni0.5Sn0.5CoxMnxFe2-2xO4 ferrites with x = 0.0-0.8 have been prepared by the micro-emulsion method, using CTAB as a surfactant material. X-ray diffraction (XRD), Fourier transformed infrared spectroscopy (FTIR) and vibrational sample magnetometer (VSM) were used to investigate the effects of Co and Mn substitutions on cationic distribution, crystallite size, lattice constant, spectral, magnetic and dielectric properties. Lattice constant and crystallite size were found to increase from 7.4 to 9.25 Å and from 11.8 to 19.7 nm respectively with increasing substitution of Co and Mn ions. Saturation magnetization (MS) gradually increased from 20.5 to 47.6 emu/g with increase in the value of x. However, Coercivity increased from 152.7 to 462.4 Oe up to x = 0.4 and then it decreased thereafter. The dielectric constant, complex dielectric constant and tan loss (tanδ) were observed to decrease with increase in frequency, depicting the semiconductor behavior of the ferrites. Dc resistivity was observed to decrease considerably upon addition of Co and Mn content. The outcome for the tunable magnetic properties and achieved modification of the synthesized nanocrystallites may be chosen for tremendous applications; such as miniaturized memory devices that are based on the energy storage principles and capacitive components.

First-principles study of the structural, elastic, vibrational, thermodynamic and electronic properties of the Mo2B intermetallic under pressure

NASA Astrophysics Data System (ADS)

Escamilla, R.; Carvajal, E.; Cruz-Irisson, M.; Romero, M.; Gómez, R.; Marquina, V.; Galván, D. H.; Durán, A.

2016-12-01

The structural, elastic, vibrational, thermodynamic and electronic properties of the Mo2B intermetallic under pressure are assessed using first-principles calculations based on the generalized gradient approximation (GGA) proposed by Perdew-Wang (PW91). Our results show that the calculated structural parameters at a pressure of zero GPa are in good agreement with the available experimental data. The effect of high pressures on the lattice constants shows that the compression along the c-axis and along the a-axis are similar. The elastic constants were calculated using the static finite strain technique, and the bulk shear moduli are derived from the ideal polycrystalline aggregate. We find that the elastic constants, elastic modulus and hardness monotonically increase as a function of pressure; consequently, the structure is dynamically stable and tends from brittle to ductile behavior under pressure. The Debye temperature θD increases and the so-called Gru¨ neisen constant γ decreases due to stiffening of the crystal structure. The phonon dispersion curves were obtained using the direct method. Additionally, the internal energy (ΔE), the Helmholtz free energy (ΔF), the entropy (S) and the lattice contribution to the heat capacity Cv were calculated and analyzed with the help of the phonon dispersion curves. The N(EF) and the electron transfer between the B and Mo atoms increase as a function of pressure.

Effects of radiation damage on the silicon lattice

NASA Technical Reports Server (NTRS)

Dumas, Katherine A.; Lowry, Lynn; Russo, O. Louis

1987-01-01

Silicon was irradiated with both proton and electron particle beams in order to investigate changes in the structural and optical properties of the lattice as a result of the radiation damage. Lattice expansions occurred when large strain fields (+0.34 percent) developed after 1- and 3-MeV proton bombardment. The strain was a factor of three less after 1-MeV electron irradiation. Average increases of approximately 22 meV in the 3.46-eV interband energy gap and 14 meV in the Lorentz broadening parameter were measured after the electron irradiation.

Luminescence of III-IV-V thin film alloys grown by metalorganic chemical vapor deposition

NASA Astrophysics Data System (ADS)

Jia, Roger; Zhu, Tony; Bulović, Vladimir; Fitzgerald, Eugene A.

2018-05-01

III-IV-V heterovalent alloys have the potential to satisfy the need for infrared bandgap materials that also have lattice constants near GaAs. In this work, significant room temperature photoluminescence is reported for the first time in high quality III-IV-V alloys grown by metalorganic chemical vapor deposition. Pronounced phase separation, a characteristic suspected to quench luminescence in the alloys in the past, was successfully inhibited by a modified growth process. Small scale composition fluctuations were observed in the alloys; higher growth temperatures resulted in fluctuations with a striated morphology, while lower growth temperatures resulted in fluctuations with a speckled morphology. The composition fluctuations cause bandgap narrowing in the alloys—measurements of various compositions of (GaAs)1-x(Ge2)x alloys reveal a maximum energy transition of 0.8 eV under 20% Ge composition rather than a continuously increasing transition with the decreasing Ge composition. Additionally, luminescence intensity decreased with the decreasing Ge composition. The alloys appear to act as a Ge-like solid penetrating a GaAs lattice, resulting in optical properties similar to those of Ge but with a direct-bandgap nature; a decrease in the Ge composition corresponds to a reduction in the light-emitting Ge-like material within the lattice. An energy transition larger than 0.8 eV was obtained through the addition of silicon to the (GaAs)1-x(Ge2)x alloy. The results indicate significant promise for III-IV-V alloys as potential materials for small bandgap optical devices with previously unachievable lattice constants.

Temperature and pressure dependent structural and thermo-physical properties of quaternary CoVTiAl alloy

NASA Astrophysics Data System (ADS)

Yousuf, Saleem; Gupta, Dinesh C.

2017-09-01

Investigation of band structure and thermo-physical response of new quaternary CoVTiAl Heusler alloy within the frame work of density functional theory has been analyzed. 100% spin polarization with ferromagnetic stable ground state at the optimized lattice parameter of 6.01 Å is predicted for the compound. Slater-Pauling rule for the total magnetic moment of 3 μB and an indirect semiconducting behavior is also seen for the compound. In order to perfectly analyze the thermo-physical response, the lattice thermal conductivity and thermodynamic properties have been calculated. Thermal effects on some macroscopic properties of CoVTiAl are predicted using the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The variations of the lattice constant, volume expansion coefficient, heat capacities, and Debye temperature with pressure and temperature in the ranges of 0 GPa to 15 GPa and 0 K to 800 K have been obtained.

Common misconceptions about the dynamical theory of crystal lattices: Cauchy relations, lattice potentials and infinite crystals

NASA Astrophysics Data System (ADS)

Elcoro, Luis; Etxebarria, Jesús

2011-01-01

The requirement of rotational invariance for lattice potential energies is investigated. Starting from this condition, it is shown that the Cauchy relations for the elastic constants are fulfilled if the lattice potential is built from pair interactions or when the first-neighbour approximation is adopted. This is seldom recognized in widely used solid-state textbooks. Frequently, pair interaction is even considered to be the most general situation. In addition, it is shown that the demand of rotational invariance in an infinite crystal leads to inconsistencies in the symmetry of the elastic tensor. However, for finite crystals, no problems arise, and the Huang conditions are deduced using exclusively a microscopic approach for the elasticity theory, without making any reference to macroscopic parameters. This work may be useful in both undergraduate and graduate level courses to point out the crudeness of the pair-potential interaction and to explore the limits of the infinite-crystal approximation.

Topological magnetoelectric pump in three dimensions

NASA Astrophysics Data System (ADS)

Fukui, Takahiro; Fujiwara, Takanori

2017-11-01

We study the topological pump for a lattice fermion model mainly in three spatial dimensions. We first calculate the U(1) current density for the Dirac model defined in continuous space-time to review the known results as well as to introduce some technical details convenient for the calculations of the lattice model. We next investigate the U(1) current density for a lattice fermion model, a variant of the Wilson-Dirac model. The model we introduce is defined on a lattice in space but in continuous time, which is suited for the study of the topological pump. For such a model, we derive the conserved U(1) current density and calculate it directly for the (1 +1 )-dimensional system as well as (3 +1 )-dimensional system in the limit of the small lattice constant. We find that the current includes a nontrivial lattice effect characterized by the Chern number, and therefore the pumped particle number is quantized by the topological reason. Finally, we study the topological temporal pump in 3 +1 dimensions by numerical calculations. We discuss the relationship between the second Chern number and the first Chern number, the bulk-edge correspondence, and the generalized Streda formula which enables us to compute the second Chern number using the spectral asymmetry.

A Fermi-degenerate three-dimentional optical lattice clock

NASA Astrophysics Data System (ADS)

Goban, Akihisa; Campbell, Sara; Hutson, Ross; Marti, G. Edward; Sonderhouse, Lindsay; Robinson, John; Zhang, Wei; Ye, Jun

2017-04-01

The pursuit of better atomic clocks has advanced many research areas, providing better quantum state control, tighter limits on fundamental constant variation, and improved tests of relativity. Recent progress in optical lattice clock to the accuracy of 2E-18 has benefited from the understanding of atomic interactions. Also the precision of clock spectroscopy has been applied to explore many-body interactions including SU(N) symmetry. In our previous 1D optical lattice, atomic interactions cause suppression and broadening of the atomic resonance, limiting the clock stability. To overcome this limitation, we demonstrate a scalable solution that takes advantage of the high density of a degenerate Fermi gas in a three-dimensional optical lattice to protect against on-site interaction shifts. Using an ultrastable laser, we achieve an unprecedented level of atom-light coherence, reaching a spectroscopic quality factor 5.2E15. We investigate clock systematics unique to this design; on-site interactions are resolved so that their contribution to clock shifts is orders of magnitude suppressed compared to the 1D optical lattice experiments. Also, we measure the combined scalar and tensor magic wavelengths for state-independent trapping along all three lattice axes. We acknowledge support from NIST, DARPA and the NSF JILA Physics Frontier Center.

Experience with IBS-suppression lattice in RHIC

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

Litvinenko,V.N.; Luo, Y.; Ptitsyn, V.

An intra-beam scattering (IBS) is the limiting factor of the luminosity lifetime for RHIC operating with heavy ions. In order to suppress the IBS we designed and implemented new lattice with higher betatron tunes. This lattice had been developed during last three years and had been used for gold ions in yellow ring of the RHIC during d-Au part of the RHIC Run-8. The use of this lattice allowed both significant increases in the luminosity lifetime and the luminosity levels via reduction of beta-stars in the IPS. In this paper we report on the development, the tests and the performancemore » of IBS-suppression lattice in RHIC, including the resulting increases in the peak and the average luminosity. We also report on our plans for future steps with the IBS suppression.« less

The nature of turbulence in a triangular lattice gas automaton

NASA Astrophysics Data System (ADS)

Duong-Van, Minh; Feit, M. D.; Keller, P.; Pound, M.

1986-12-01

Power spectra calculated from the coarse-graining of a simple lattice gas automaton, and those of time averaging other stochastic times series that we have investigated, have exponents in the range -1.6 to -2, consistent with observation of fully developed turbulence. This power spectrum is a natural consequence of coarse-graining; the exponent -2 represents the continuum limit.

A non-asymptotic model of dynamics of honeycomb lattice-type plates

NASA Astrophysics Data System (ADS)

Cielecka, Iwona; Jędrysiak, Jarosław

2006-09-01

Lightweight structures, consisted of special composite material systems like sandwich plates, are often used in aerospace or naval engineering. In composite sandwich plates, the intermediate core is usually made of cellular structures, e.g. honeycomb micro-frames, reinforcing static and dynamic properties of these plates. Here, a new non-asymptotic continuum model of honeycomb lattice-type plates is shown and applied to the analysis of dynamic problems. The general formulation of the model for periodic lattice-type plates of an arbitrary lay-out was presented by Cielecka and Jędrysiak [Journal of Theoretical and Applied Mechanics 40 (2002) 23-46]. This model, partly based on the tolerance averaging method developed for periodic composite solids by Woźniak and Wierzbicki [Averaging techniques in thermomechanics of composite solids, Wydawnictwo Politechniki Częstochowskiej, Częstochowa, 2000], takes into account the effect of the length microstructure size on the dynamic plate behaviour. The shown method leads to the model equations describing the above effect for honeycomb lattice-type plates. These equations have the form similar to equations for isotropic cases. The dynamic analysis of such plates exemplifies this effect, which is significant and cannot be neglected. The physical correctness of the obtained results is also discussed.

A Discrete Electromechanical Model for Human Cardiac Tissue: Effects of Stretch-Activated Currents and Stretch Conditions on Restitution Properties and Spiral Wave Dynamics

PubMed Central

Weise, Louis D.; Panfilov, Alexander V.

2013-01-01

We introduce an electromechanical model for human cardiac tissue which couples a biophysical model of cardiac excitation (Tusscher, Noble, Noble, Panfilov, 2006) and tension development (adjusted Niederer, Hunter, Smith, 2006 model) with a discrete elastic mass-lattice model. The equations for the excitation processes are solved with a finite difference approach, and the equations of the mass-lattice model are solved using Verlet integration. This allows the coupled problem to be solved with high numerical resolution. Passive mechanical properties of the mass-lattice model are described by a generalized Hooke's law for finite deformations (Seth material). Active mechanical contraction is initiated by changes of the intracellular calcium concentration, which is a variable of the electrical model. Mechanical deformation feeds back on the electrophysiology via stretch-activated ion channels whose conductivity is controlled by the local stretch of the medium. We apply the model to study how stretch-activated currents affect the action potential shape, restitution properties, and dynamics of spiral waves, under constant stretch, and dynamic stretch caused by active mechanical contraction. We find that stretch conditions substantially affect these properties via stretch-activated currents. In constantly stretched medium, we observe a substantial decrease in conduction velocity, and an increase of action potential duration; whereas, with dynamic stretch, action potential duration is increased only slightly, and the conduction velocity restitution curve becomes biphasic. Moreover, in constantly stretched medium, we find an increase of the core size and period of a spiral wave, but no change in rotation dynamics; in contrast, in the dynamically stretching medium, we observe spiral drift. Our results may be important to understand how altered stretch conditions affect the heart's functioning. PMID:23527160

A discrete electromechanical model for human cardiac tissue: effects of stretch-activated currents and stretch conditions on restitution properties and spiral wave dynamics.

PubMed

Weise, Louis D; Panfilov, Alexander V

2013-01-01

We introduce an electromechanical model for human cardiac tissue which couples a biophysical model of cardiac excitation (Tusscher, Noble, Noble, Panfilov, 2006) and tension development (adjusted Niederer, Hunter, Smith, 2006 model) with a discrete elastic mass-lattice model. The equations for the excitation processes are solved with a finite difference approach, and the equations of the mass-lattice model are solved using Verlet integration. This allows the coupled problem to be solved with high numerical resolution. Passive mechanical properties of the mass-lattice model are described by a generalized Hooke's law for finite deformations (Seth material). Active mechanical contraction is initiated by changes of the intracellular calcium concentration, which is a variable of the electrical model. Mechanical deformation feeds back on the electrophysiology via stretch-activated ion channels whose conductivity is controlled by the local stretch of the medium. We apply the model to study how stretch-activated currents affect the action potential shape, restitution properties, and dynamics of spiral waves, under constant stretch, and dynamic stretch caused by active mechanical contraction. We find that stretch conditions substantially affect these properties via stretch-activated currents. In constantly stretched medium, we observe a substantial decrease in conduction velocity, and an increase of action potential duration; whereas, with dynamic stretch, action potential duration is increased only slightly, and the conduction velocity restitution curve becomes biphasic. Moreover, in constantly stretched medium, we find an increase of the core size and period of a spiral wave, but no change in rotation dynamics; in contrast, in the dynamically stretching medium, we observe spiral drift. Our results may be important to understand how altered stretch conditions affect the heart's functioning.

Crystallographic and magnetic properties of the spinel-type ferrites ZnxCo1-xFe2O4 (0.0 ≤ x ≤ 0.75)

NASA Astrophysics Data System (ADS)

Azad, A. K.; Zakaria, A. K. M.; Jewel, Md. Yusuf; Khan, Abu Saeed; Yunus, S. M.; Kamal, I.; Datta, T. K.; Eriksson, S.-G.

2015-05-01

Ultrahigh frequencies (UHF) have applications in signal and power electronics to minimize product sizes, increase production quantity and lower manufacturing cost. In the UHF range of 300 MHz to 3 GHz, ferrimagnetic iron oxides (ferrites) are especially useful because they combine the properties of a magnetic material with that of an electrical insulator. Ferrites have much higher electrical resistivity than metallic ferromagnetic materials, resulting in minimization of the eddy current losses, and total penetration of the electromagnetic (EM) field. Hence ferrites are frequently applied as circuit elements, magnetic storage media like read/write heads, phase shifters and Faraday rotators. The electromagnetic properties of ferrites are affected by operating conditions such as field strength, temperature and frequency. The spinel system ZnxCo1-xFe2O4 (x=0.0, 0.25, 0.50 and 0.75) has been prepared by the standard solid state sintering method. X-ray and neutron powder diffraction measurements were performed at room temperature. Neutron diffraction data analysis confirms the cubic symmetry corresponding to the space group Fd3m. The distribution of three cations Zn2+, Co2+ and Fe3+ over the spinel lattice and other crystallographic parameters like lattice constant, oxygen position parameter, overall temperature factor and occupancies of different ions in different lattice sites for the samples have been determined from the analysis of neutron diffraction data. The lattice constant increases with increasing Zn content in the system. The magnetic structure was found to be ferrimagnetic for the samples with x≤0.50. Magnetization measurements show that with the increase of Zn content in the system the value of saturation magnetization first increases and then decreases. The variation of the magnetic moment with Zn substitution has been discussed in terms of the distribution of magnetic and non-magnetic ions over the A and B sub-lattices and their exchange coupling.

Locally resonant sonic materials

PubMed

Liu; Zhang; Mao; Zhu; Yang; Chan; Sheng

2000-09-08

We have fabricated sonic crystals, based on the idea of localized resonant structures, that exhibit spectral gaps with a lattice constant two orders of magnitude smaller than the relevant wavelength. Disordered composites made from such localized resonant structures behave as a material with effective negative elastic constants and a total wave reflector within certain tunable sonic frequency ranges. A 2-centimeter slab of this composite material is shown to break the conventional mass-density law of sound transmission by one or more orders of magnitude at 400 hertz.

Correction to “Comment on ‘Equilibrium Constants and Rate Constants for Adsorbates: 2D Ideal Gas, 2D Ideal Lattice Gas, and Ideal Hindered Translator Models’”

DOE PAGES

Savara, Aditya

2017-06-28

There was an error in the original Comment. The entropy term arising from 1/N! should be free from dimensional dependence, but also negative. In the original Comment, the nN A arising from 1/N! was inadvertently moved into the dimensional dependent term of Eqs. 2 and 3. To avoid confusion and to keep the same numbering as before, the equations should be as follows.

Lattice Dynamical, Elastic and Thermodynamical Properties of III-V Semiconductor AlSb, GaSb and Their Mixed Semiconductor Ga_{1-x}AlxSb

NASA Astrophysics Data System (ADS)

Kushwaha, A. K.

2017-07-01

A proposed eleven-parameter three-body shell model is used to study the lattice dynamical properties such as phonon dispersion relations along high symmetry directions, phonon density of states, variation of specific heat and Debye characteristic temperature with absolute temperature, elastic constants and related properties for III-V semiconductor AlSb, GaSb and their mixed semiconductor Ga_{1-x}AlxSb having zinc-blende structure. We found an overall good agreement with the available experimental and theoretical results available in the literature.

EPR studies of Er 3+, Nd 3+ and Ce 3+ in YAlO 3 single crystals

NASA Astrophysics Data System (ADS)

Asatryan, H. R.; Rosa, J.; Mareš, J. A.

1997-10-01

EPR spectra of Er 3+, Nd 3+ and Ce 3+ ions in YAlO 3 lattice have been studied. These spectra can be described by spin Hamiltonian with an effective spin S = {1}/{2} and rhombohedric symmetry. The g factors as well as the constants of hyperfine interaction of Nd 3+ and Er 3+ were obtained. It was stated that all the resonances which are upon the interest of this article, belong to the RE 3+ ions replacing the Y 3+ cations in the YAlO 3 lattice.

Lattice gas models for particle systems in an underdamped hopping regime

NASA Astrophysics Data System (ADS)

Gobron, Thierry

A model in which the state of the particle is described by a multicomponent vector, each possible kinetic state for the particle being associated with one of the components is presented. A master equation describes the evolution of the probability distribution in an independent particle model. From the master equation and with the help of the symmetry group that leaves the state transition operator invariant, physical quantities such as the diffusion constant are explicitly calculated for several lattices in one, two, and three dimensions. A Boltzmann equation is established and compared to the Rice and Roth proposal.

Up quark mass in lattice QCD with three light dynamical quarks and implications for strong CP invariance.

PubMed

Nelson, Daniel R; Fleming, George T; Kilcup, Gregory W

2003-01-17

A standing mystery in the standard model is the unnatural smallness of the strong CP violating phase. A massless up quark has long been proposed as one potential solution. A lattice calculation of the constants of the chiral Lagrangian essential for the determination of the up quark mass, 2alpha(8)-alpha(5), is presented. We find 2alpha(8)-alpha(5)=0.29+/-0.18, which corresponds to m(u)/m(d)=0.410+/-0.036. This is the first such calculation using a physical number of dynamical light quarks, N(f)=3.

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

Kishino, Katsumi, E-mail: kishino@sophia.ac.jp; Sophia Nanotechnology Research Center, Sophia University, 7-1 Kioi-cho, Chiyoda-ku, Tokyo 102-8554; Ishizawa, Shunsuke

Bottom-up grown structurally graded InGaN-based nanocolumn photonic crystals, in which nanocolumns were arranged in triangular lattice and the nanocolumn diameter changed one-dimensionally from 93 to 213 nm with a fixed lattice constant of 250 nm, were fabricated. The spatial distribution of the diameter resulted in random-laser-like operation under optical excitation. A broad multi-wavelength lasing spectrum with more than 10 peaks was obtained with a full width at half maximum of 27 nm at 505 nm wavelength as well as lowering of the polarization degree, which is expected to be suitable for speckle contrast reduction in laser projection display applications.

Perturbative renormalization factors and O(a{sup 2}) corrections for lattice four-fermion operators with improved fermion/gluon actions

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

Constantinou, Martha; Panagopoulos, Haralambos; Skouroupathis, Apostolos

2011-04-01

In this work we calculate the corrections to the amputated Green's functions of four-fermion operators, in 1-loop lattice perturbation theory. One of the novel aspects of our calculations is that they are carried out to second order in the lattice spacing, O(a{sup 2}). We employ the Wilson/clover action for massless fermions (also applicable for the twisted mass action in the chiral limit) and a family of Symanzik improved actions for gluons. Our calculations have been carried out in a general covariant gauge. Results have been obtained for several popular choices of values for the Symanzik coefficients (Plaquette, Tree-level Symanzik, Iwasaki,more » TILW and DBW2 action). While our Green's function calculations regard any pointlike four-fermion operators which do not mix with lower dimension ones, we pay particular attention to {Delta}F=2 operators, both parity conserving and parity violating (F stands for flavor: S, C, B). By appropriately projecting those bare Green's functions we compute the perturbative renormalization constants for a complete basis of four-fermion operators and we study their mixing pattern. For some of the actions considered here, even O(a{sup 0}) results did not exist in the literature to date. The correction terms which we calculate (along with our previous O(a{sup 2}) calculation of Z{sub {Psi}}[M. Constantinou, V. Lubicz, H. Panagopoulos, and F. Stylianou, J. High Energy Phys. 10 (2009) 064.][M. Constantinou, P. Dimopoulos, R. Frezzotti, G. Herdoiza, K. Jansen, V. Lubicz, H. Panagopoulos, G. C. Rossi, S. Simula, F. Stylianou, and A. Vladikas, J. High Energy Phys. 08 (2010) 068.][C. Alexandrou, M. Constantinou, T. Korzec, H. Panagopoulos, and F. Stylianou (unpublished).]) are essential ingredients for minimizing the lattice artifacts which are present in nonperturbative evaluations of renormalization constants with the RI{sup '}-MOM method. Our perturbative results, for the matrix elements of {Delta}F=2 operators and for the corresponding renormalization matrices, depend on a large number of parameters: coupling constant, number of colors, lattice spacing, external momentum, clover parameter, Symanzik coefficients, gauge parameter. To make these results most easily accessible to the reader, we have included them in the distribution package of this paper, as an ASCII file named: 4-fermi.m; the file is best perused as Mathematica input. The main results of this work have been applied to improve nonperturbative estimates of the B{sub K}-parameter in N{sub F}=2 twisted mass lattice QCD [M. Constantinou, P. Dimopoulos, R. Frezzotti, K. Jansen, V. Gimenez, V. Lubicz, F. Mescia, H. Panagopoulos, M. Papinutto, G. C. Rossi, S. Simula, A. Skouroupathis, F. Stylianou, and A. Vladikas, arXiv:1009.5606.].« less

A Lattice Kinetic Monte Carlo Solver for First-Principles Microkinetic Trend Studies

DOE PAGES

Hoffmann, Max J.; Bligaard, Thomas

2018-01-22

Here, mean-field microkinetic models in combination with Brønsted–Evans–Polanyi like scaling relations have proven highly successful in identifying catalyst materials with good or promising reactivity and selectivity. Analysis of the microkinetic model by means of lattice kinetic Monte Carlo promises a faithful description of a range of atomistic features involving short-range ordering of species in the vicinity of an active site. In this paper, we use the “fruit fly” example reaction of CO oxidation on fcc(111) transition and coinage metals to motivate and develop a lattice kinetic Monte Carlo solver suitable for the numerically challenging case of vastly disparate rate constants.more » As a result, we show that for the case of infinitely fast diffusion and absence of adsorbate-adsorbate interaction it is, in fact, possible to match the prediction of the mean-field-theory method and the lattice kinetic Monte Carlo method. As a corollary, we conclude that lattice kinetic Monte Carlo simulations of surface chemical reactions are most likely to provide additional insight over mean-field simulations if diffusion limitations or adsorbate–adsorbate interactions have a significant influence on the mixing of the adsorbates.« less

A Lattice Kinetic Monte Carlo Solver for First-Principles Microkinetic Trend Studies

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

Hoffmann, Max J.; Bligaard, Thomas

Here, mean-field microkinetic models in combination with Brønsted–Evans–Polanyi like scaling relations have proven highly successful in identifying catalyst materials with good or promising reactivity and selectivity. Analysis of the microkinetic model by means of lattice kinetic Monte Carlo promises a faithful description of a range of atomistic features involving short-range ordering of species in the vicinity of an active site. In this paper, we use the “fruit fly” example reaction of CO oxidation on fcc(111) transition and coinage metals to motivate and develop a lattice kinetic Monte Carlo solver suitable for the numerically challenging case of vastly disparate rate constants.more » As a result, we show that for the case of infinitely fast diffusion and absence of adsorbate-adsorbate interaction it is, in fact, possible to match the prediction of the mean-field-theory method and the lattice kinetic Monte Carlo method. As a corollary, we conclude that lattice kinetic Monte Carlo simulations of surface chemical reactions are most likely to provide additional insight over mean-field simulations if diffusion limitations or adsorbate–adsorbate interactions have a significant influence on the mixing of the adsorbates.« less

Chemical short-range order and lattice deformations in MgyTi1-yHx thin films probed by hydrogenography

NASA Astrophysics Data System (ADS)

Gremaud, R.; Baldi, A.; Gonzalez-Silveira, M.; Dam, B.; Griessen, R.

2008-04-01

A multisite lattice gas approach is used to model pressure-optical-transmission isotherms (PTIs) recorded by hydrogenography on MgyTi1-yHx sputtered thin films. The model reproduces the measured PTIs well and allows us to determine the chemical short-range order parameter s . The s values are in good agreement with those determined from extended x-ray absorption fine structure measurements. Additionally, the PTI multisite modeling yields a parameter L that accounts for the local lattice deformations with respect to the average MgyTi1-y lattice given by Vegard’s law. It is thus possible to extract two essential characteristics of a metastable alloy from hydrogenographic data.

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.

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

Mermigkis, Panagiotis G.; Tsalikis, Dimitrios G.; Institute of Chemical Engineering and High Temperature Chemical Processes, GR 26500 Patras

A kinetic Monte Carlo (kMC) simulation algorithm is developed for computing the effective diffusivity of water molecules in a poly(methyl methacrylate) (PMMA) matrix containing carbon nanotubes (CNTs) at several loadings. The simulations are conducted on a cubic lattice to the bonds of which rate constants are assigned governing the elementary jump events of water molecules from one lattice site to another. Lattice sites belonging to PMMA domains of the membrane are assigned different rates than lattice sites belonging to CNT domains. Values of these two rate constants are extracted from available numerical data for water diffusivity within a PMMA matrixmore » and a CNT pre-computed on the basis of independent atomistic molecular dynamics simulations, which show that water diffusivity in CNTs is 3 orders of magnitude faster than in PMMA. Our discrete-space, continuum-time kMC simulation results for several PMMA-CNT nanocomposite membranes (characterized by different values of CNT length L and diameter D and by different loadings of the matrix in CNTs) demonstrate that the overall or effective diffusivity, D{sub eff}, of water in the entire polymeric membrane is of the same order of magnitude as its diffusivity in PMMA domains and increases only linearly with the concentration C (vol. %) in nanotubes. For a constant value of the concentration C, D{sub eff} is found to vary practically linearly also with the CNT aspect ratio L/D. The kMC data allow us to propose a simple bilinear expression for D{sub eff} as a function of C and L/D that can describe the numerical data for water mobility in the membrane extremely accurately. Additional simulations with two different CNT configurations (completely random versus aligned) show that CNT orientation in the polymeric matrix has only a minor effect on D{sub eff} (as long as CNTs do not fully penetrate the membrane). We have also extensively analyzed and quantified sublinear (anomalous) diffusive phenomena over small to moderate times and correlated them with the time needed for penetrant water molecules to explore the available large, fast-diffusing CNT pores before Fickian diffusion is reached.« less

Determination of the effective diffusivity of water in a poly (methyl methacrylate) membrane containing carbon nanotubes using kinetic Monte Carlo simulations.

PubMed

Mermigkis, Panagiotis G; Tsalikis, Dimitrios G; Mavrantzas, Vlasis G

2015-10-28

A kinetic Monte Carlo (kMC) simulation algorithm is developed for computing the effective diffusivity of water molecules in a poly(methyl methacrylate) (PMMA) matrix containing carbon nanotubes (CNTs) at several loadings. The simulations are conducted on a cubic lattice to the bonds of which rate constants are assigned governing the elementary jump events of water molecules from one lattice site to another. Lattice sites belonging to PMMA domains of the membrane are assigned different rates than lattice sites belonging to CNT domains. Values of these two rate constants are extracted from available numerical data for water diffusivity within a PMMA matrix and a CNT pre-computed on the basis of independent atomistic molecular dynamics simulations, which show that water diffusivity in CNTs is 3 orders of magnitude faster than in PMMA. Our discrete-space, continuum-time kMC simulation results for several PMMA-CNT nanocomposite membranes (characterized by different values of CNT length L and diameter D and by different loadings of the matrix in CNTs) demonstrate that the overall or effective diffusivity, D(eff), of water in the entire polymeric membrane is of the same order of magnitude as its diffusivity in PMMA domains and increases only linearly with the concentration C (vol. %) in nanotubes. For a constant value of the concentration C, D(eff) is found to vary practically linearly also with the CNT aspect ratio L/D. The kMC data allow us to propose a simple bilinear expression for D(eff) as a function of C and L/D that can describe the numerical data for water mobility in the membrane extremely accurately. Additional simulations with two different CNT configurations (completely random versus aligned) show that CNT orientation in the polymeric matrix has only a minor effect on D(eff) (as long as CNTs do not fully penetrate the membrane). We have also extensively analyzed and quantified sublinear (anomalous) diffusive phenomena over small to moderate times and correlated them with the time needed for penetrant water molecules to explore the available large, fast-diffusing CNT pores before Fickian diffusion is reached.

Determination of the effective diffusivity of water in a poly (methyl methacrylate) membrane containing carbon nanotubes using kinetic Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Mermigkis, Panagiotis G.; Tsalikis, Dimitrios G.; Mavrantzas, Vlasis G.

2015-10-01

A kinetic Monte Carlo (kMC) simulation algorithm is developed for computing the effective diffusivity of water molecules in a poly(methyl methacrylate) (PMMA) matrix containing carbon nanotubes (CNTs) at several loadings. The simulations are conducted on a cubic lattice to the bonds of which rate constants are assigned governing the elementary jump events of water molecules from one lattice site to another. Lattice sites belonging to PMMA domains of the membrane are assigned different rates than lattice sites belonging to CNT domains. Values of these two rate constants are extracted from available numerical data for water diffusivity within a PMMA matrix and a CNT pre-computed on the basis of independent atomistic molecular dynamics simulations, which show that water diffusivity in CNTs is 3 orders of magnitude faster than in PMMA. Our discrete-space, continuum-time kMC simulation results for several PMMA-CNT nanocomposite membranes (characterized by different values of CNT length L and diameter D and by different loadings of the matrix in CNTs) demonstrate that the overall or effective diffusivity, Deff, of water in the entire polymeric membrane is of the same order of magnitude as its diffusivity in PMMA domains and increases only linearly with the concentration C (vol. %) in nanotubes. For a constant value of the concentration C, Deff is found to vary practically linearly also with the CNT aspect ratio L/D. The kMC data allow us to propose a simple bilinear expression for Deff as a function of C and L/D that can describe the numerical data for water mobility in the membrane extremely accurately. Additional simulations with two different CNT configurations (completely random versus aligned) show that CNT orientation in the polymeric matrix has only a minor effect on Deff (as long as CNTs do not fully penetrate the membrane). We have also extensively analyzed and quantified sublinear (anomalous) diffusive phenomena over small to moderate times and correlated them with the time needed for penetrant water molecules to explore the available large, fast-diffusing CNT pores before Fickian diffusion is reached.

Kinetic Monte Carlo simulations of travelling pulses and spiral waves in the lattice Lotka-Volterra model.

PubMed

Makeev, Alexei G; Kurkina, Elena S; Kevrekidis, Ioannis G

2012-06-01

Kinetic Monte Carlo simulations are used to study the stochastic two-species Lotka-Volterra model on a square lattice. For certain values of the model parameters, the system constitutes an excitable medium: travelling pulses and rotating spiral waves can be excited. Stable solitary pulses travel with constant (modulo stochastic fluctuations) shape and speed along a periodic lattice. The spiral waves observed persist sometimes for hundreds of rotations, but they are ultimately unstable and break-up (because of fluctuations and interactions between neighboring fronts) giving rise to complex dynamic behavior in which numerous small spiral waves rotate and interact with each other. It is interesting that travelling pulses and spiral waves can be exhibited by the model even for completely immobile species, due to the non-local reaction kinetics.

Lattice QCD with two dynamical flavors of domain wall fermions

NASA Astrophysics Data System (ADS)

Aoki, Y.; Blum, T.; Christ, N.; Dawson, C.; Hashimoto, K.; Izubuchi, T.; Laiho, J. W.; Levkova, L.; Lin, M.; Mawhinney, R.; Noaki, J.; Ohta, S.; Orginos, K.; Soni, A.

2005-12-01

We present results from the first large-scale study of two-flavor QCD using domain wall fermions (DWF), a chirally symmetric fermion formulation which has been proven to be very effective in the quenched approximation. We work on lattices of size 163×32, with a lattice cutoff of a-1≈1.7GeV and dynamical (or sea) quark masses in the range mstrange/2≲msea≲mstrange. After discussing the algorithmic and implementation issues involved in simulating dynamical DWF, we report on the low-lying hadron spectrum, decay constants, static quark potential, and the important kaon weak matrix element describing indirect CP violation in the standard model, BK. In the latter case we include the effect of nondegenerate quark masses (ms≠mu=md), finding BKM Smacr (2GeV)=0.495(18).

Quantum fluctuations in anisotropic triangular lattices with ferromagnetic and antiferromagnetic exchange

NASA Astrophysics Data System (ADS)

Schmidt, Burkhard; Thalmeier, Peter

2014-05-01

The Heisenberg model on a triangular lattice is a prime example of a geometrically frustrated spin system. However most experimentally accessible compounds have spatially anisotropic exchange interactions. As a function of this anisotropy, ground states with different magnetic properties can be realized. Motivated by recent experimental findings on Cs2CuCl4-xBrx, we discuss the full phase diagram of the anisotropic model with two exchange constants J1 and J2, including possible ferromagnetic exchange. Furthermore a comparison with the related square lattice model is carried out. We discuss the zero-temperature phase diagram, ordering vector, ground-state energy, and ordered moment on a classical level and investigate the effect of quantum fluctuations within the framework of spin-wave theory. The field dependence of the ordered moment is shown to be nonmonotonic with field and control parameter.

High temperature XRD of Cu2GeSe3

NASA Astrophysics Data System (ADS)

Premkumar D., S.; Chetty, Raju; Malar, P.; Mallik, Ramesh Chandra

2015-06-01

The Cu2GeSe3 is prepared by solid state synthesis method. The high temperature XRD has been done at different temperature from 30 °C to 450 °C. The reitveld refinement confirms Cu2GeSe3 phase and orthorhombic crystal structure. The lattice constants are increasing with increase in the temperature and their rate of increase with respect to temperature are used for finding the thermal expansion coefficient. The calculation of the linear and volume coefficient of thermal expansion is done from 30 °C to 400 °C. Decrease in the values of linear expansion coefficients with temperature are observed along a and c axis. Since thermal expansion coefficient is the consequence of the distortion of atoms in the lattice; this can be further used to find the minimum lattice thermal conductivity at given temperature.

Lattice dynamics of solid N2 with an ab initio intermolecular potential

NASA Astrophysics Data System (ADS)

Luty, T.; van der Avoird, A.; Berns, R. M.

1980-11-01

We have performed harmonic and self-consistent phonon lattice dynamics calculations for α and γ N2 crystals using an intermolecular potential from ab initio calculations. This potential contains electrostatic (multipole) interactions, up to all R-9 terms inclusive, anisotropic dispersion interactions up to all R-10 terms inclusive, and anisotropic overlap interactions caused by charge penetration and exchange between the molecules. The lattice constants, cohesion energy, the frequencies of the translational phonon modes and the Grüneisen parameters for the librational modes are in good agreement with experimental values, confirming the quality of the potential. The frequencies of the librational modes and those of the mixed modes are less well reproduced, especially at temperatures near the α-β phase transition. Probably, the self-consistent phonon method used does not fully account for the anharmonicity in the librations.

A lattice approach to the conformal OSp(2S+2|2S) supercoset sigma model. Part I: Algebraic structures in the spin chain. The Brauer algebra

NASA Astrophysics Data System (ADS)

Candu, Constantin; Saleur, Hubert

2009-02-01

We define and study a lattice model which we argue is in the universality class of the OSp(2S+2|2S) supercoset sigma model for a large range of values of the coupling constant gσ2. In this first paper, we analyze in details the symmetries of this lattice model, in particular the decomposition of the space of the quantum spin chain V as a bimodule over OSp(2S+2|2S) and its commutant, the Brauer algebra B(2). It turns out that V is a nonsemisimple module for both OSp(2S+2|2S) and B(2). The results are used in the companion paper to elucidate the structure of the (boundary) conformal field theory.

First-principles analysis of anharmonic nuclear motion and thermal transport in thermoelectric materials

NASA Astrophysics Data System (ADS)

Tadano, Terumasa; Tsuneyuki, Shinji

2015-12-01

We show a first-principles approach for analyzing anharmonic properties of lattice vibrations in solids. We firstly extract harmonic and anharmonic force constants from accurate first-principles calculations based on the density functional theory. Using the many-body perturbation theory of phonons, we then estimate the phonon scattering probability due to anharmonic phonon-phonon interactions. We show the validity of the approach by computing the lattice thermal conductivity of Si, a typical covalent semiconductor, and selected thermoelectric materials PbTe and Bi2Te3 based on the Boltzmann transport equation. We also show that the phonon lifetime and the lattice thermal conductivity of the high-temperature phase of SrTiO3 can be estimated by employing the perturbation theory on top of the solution of the self-consistent phonon equation.

Lithographic fine-tuning of vertical cavity surface emitting laser-pumped two-dimensional photonic crystal lasers.

PubMed

Cao, J R; Lee, Po-Tsung; Choi, Sang-Jun; O'Brien, John D; Dapkus, P Daniel

2002-01-01

Lithographic tuning of operating wavelengths in a photonic crystal laser array is demonstrated. The photonic crystal lattice constant is varied by 2 nm between elements of the array, and a wavelength spacing of approximately 4 nm is achieved.

Modeling of monolayer charge-stabilized colloidal crystals with static hexagonal crystal lattice

NASA Astrophysics Data System (ADS)

Nagatkin, A. N.; Dyshlovenko, P. E.

2018-01-01

The mathematical model of monolayer colloidal crystals of charged hard spheres in liquid electrolyte is proposed. The particles in the monolayer are arranged into the two-dimensional hexagonal crystal lattice. The model enables finding elastic constants of the crystals from the stress-strain dependencies. The model is based on the nonlinear Poisson-Boltzmann differential equation. The Poisson-Boltzmann equation is solved numerically by the finite element method for any spatial configuration. The model has five geometrical and electrical parameters. The model is used to study the crystal with particles comparable in size with the Debye length of the electrolyte. The first- and second-order elastic constants are found for a broad range of densities. The model crystal turns out to be stable relative to small uniform stretching and shearing. It is also demonstrated that the Cauchy relation is not fulfilled in the crystal. This means that the pair effective interaction of any kind is not sufficient to proper model the elasticity of colloids within the one-component approach.

First-principles investigation for some physical properties of some fluoroperovskites compounds ABF3 (A = K, Na; B = Mg, Zn)

NASA Astrophysics Data System (ADS)

Bakri, Badis; Driss, Zied; Berri, Saadi; Khenata, Rabah

2017-12-01

In this work, the structural, electronic and optical properties of fluoroperovskite ABF3 (A = K, Na; B = Mg, Zn) were studied using two different approaches: the full-potential linearized augmented plane wave method and the pseudo-potential plane wave scheme in the frame of generalized gradient approximation features such as the lattice constant, bulk modulus and its pressure derivative are reported. The ground state properties of these compounds such as the equilibrium lattice constant and the bulk modulus are in good agreement with the experimental results. The first principles calculations were performed to study the electronic structures of ABF3(A = K, Na; B = Mg, Zn) compounds and the results indicated that these four compounds are indirect band gap insulators. The optical properties are analysed and the source of some peaks in the spectra is discussed. Besides, the dielectric function, refractive index and extinction coefficient for radiation up to 25 eV have also been reported and discussed.

Hydrothermal Preparation and Characterization of Ultralong Strontium-Substituted Hydroxyapatite Whiskers Using Acetamide as Homogeneous Precipitation Reagent

PubMed Central

Xu, Jianqiang; Yang, Yaoqi; Wan, Rong; Zhang, Weibin

2014-01-01

The ultralong strontium- (Sr-) substituted hydroxyapatite (SrHAp) whiskers were successfully prepared using acetamide as homogeneous precipitation reagent. The effect of the Sr substitution amount on the lattice constants and proliferation of human osteoblast cells (MG-63) was further investigated. The results showed that the SrHAp whiskers with diameter of 0.2–12 μm and ultralong length up to 200 μm were obtained and the Sr substitution level could be facilely tailored by regulating the initial molar ratio of Sr/(Sr + Ca) in raw materials. The Sr2+ replaced part of Ca2+ and the lattice constants increased apparently with the increase of the Sr substitution amount. Compared with the pure HAp whiskers, the Sr substitution apparently stimulated the proliferation of MG-63 at certain extracted concentrations. Our study suggested that the obtained SrHAp whiskers might be used as bioactive and mechanical reinforcement materials for hard tissue regeneration applications. PMID:24592192

Electron counting and a large family of two-dimensional semiconductors

NASA Astrophysics Data System (ADS)

Miao, Maosheng; Botana, Jorge; Zurek, Eva; Liu, Jingyao; Yang, Wen

Two-dimensional semiconductors (2DSC) are currently the focus of many studies, thanks to their novel and superior transport properties that may greatly influence future electronic devices. The potential applications of 2DSCs range from low-dimensional electronics, topological insulators and vallytronics all the way to novel photolysis. However, compared with the conventional semiconductors that are comprised of main group elements and cover a large range of band gaps and lattice constants, the choice of 2D materials is very limited. In this work, we propose and demonstrate a large family of 2DSCs, all adopting the same structure and consisting of only main group elements. Using advanced density functional calculations, we demonstrate the attainability of these materials, and show that they cover a large range of lattice constants, band gaps and band edge states, making them good candidate materials for heterojunctions. This family of two dimensional materials may be instrumental in the fabrication of 2DSC devices that may rival the currently employed 3D semiconductors.

Analysis of the structural, electronic and optic properties of Ni doped MgSiP{sub 2} semiconductor chalcopyrite compound

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

Kocak, Belgin, E-mail: koakbelgin@gmail.com; Ciftci, Yasemin Oztekin, E-mail: yasemin@gazi.edu.tr

2016-03-25

The structural, electronic band structure and optic properties of the Ni doped MgSiP{sub 2} chalcopyrite compound have been performed by using first-principles method in the density functional theory (DFT) as implemented in Vienna Ab-initio Simulation Package (VASP). The generalized gradient approximation (GGA) in the scheme of Perdew, Burke and Ernzerhof (PBE) is used for the exchange and correlation functional. The present lattice constant (a) follows generally the Vegard’s law. The electronic band structure, total and partial density of states (DOS and PDOS) are calculated. We present data for the frequency dependence of imaginary and real parts of dielectric functions ofmore » Ni doped MgSiP{sub 2}. For further investigation of the optical properties the reflectivity, refractive index, extinction coefficient and electron energy loss function are also predicted. Our obtained results indicate that the lattice constants, electronic band structure and optical properties of this compound are dependent on the substitution concentration of Ni.« less

Submonolayer Quantum Dot Infrared Photodetector

NASA Technical Reports Server (NTRS)

Ting, David Z.; Bandara, Sumith V.; Gunapala, Sarath D.; Chang, Yia-Chang

2010-01-01

A method has been developed for inserting submonolayer (SML) quantum dots (QDs) or SML QD stacks, instead of conventional Stranski-Krastanov (S-K) QDs, into the active region of intersubband photodetectors. A typical configuration would be InAs SML QDs embedded in thin layers of GaAs, surrounded by AlGaAs barriers. Here, the GaAs and the AlGaAs have nearly the same lattice constant, while InAs has a larger lattice constant. In QD infrared photodetector, the important quantization directions are in the plane perpendicular to the normal incidence radiation. In-plane quantization is what enables the absorption of normal incidence radiation. The height of the S-K QD controls the positions of the quantized energy levels, but is not critically important to the desired normal incidence absorption properties. The SML QD or SML QD stack configurations give more control of the structure grown, retains normal incidence absorption properties, and decreases the strain build-up to allow thicker active layers for higher quantum efficiency.

Leading isospin-breaking corrections to meson masses on the lattice

NASA Astrophysics Data System (ADS)

Giusti, Davide; Lubicz, Vittorio; Martinelli, Guido; Sanfilippo, Francesco; Simula, Silvano; Tantalo, Nazario; Tarantino, Cecilia

2018-03-01

We present a study of the isospin-breaking (IB) corrections to pseudoscalar (PS) meson masses using the gauge configurations produced by the ETM Collaboration with Nf = 2+1+1 dynamical quarks at three lattice spacings varying from 0.089 to 0.062 fm. Our method is based on a combined expansion of the path integral in powers of the small parameters (m⌢d-m⌢u)/ΛQCD and αem, where m⌢f is the renormalized quark mass and αem the renormalized fine structure constant. We obtain results for the pion, kaon and Dmeson mass splitting; for the Dashen's theorem violation parameters εγ(MM, 2 GeV), επ0 εK0(MS, 2 GeV) for the light quark masses (m⌢d-m⌢u)(MS¯,2 GeV),(m⌢u/m⌢d)(MS¯,2 GeV); for the flavour symmetry breaking parameters R(MS, 2 GeV) and Q(MS, 2 GeV) and for the strong IB effects on the kaon decay constants.

Integrated Multi-Color Light Emitting Device Made with Hybrid Crystal Structure

NASA Technical Reports Server (NTRS)

Park, Yeonjoon (Inventor); Choi, Sang Hyouk (Inventor)

2017-01-01

An integrated hybrid crystal Light Emitting Diode ("LED") display device that may emit red, green, and blue colors on a single wafer. The various embodiments may provide double-sided hetero crystal growth with hexagonal wurtzite III-Nitride compound semiconductor on one side of (0001) c-plane sapphire media and cubic zinc-blended III-V or II-VI compound semiconductor on the opposite side of c-plane sapphire media. The c-plane sapphire media may be a bulk single crystalline c-plane sapphire wafer, a thin free standing c-plane sapphire layer, or crack-and-bonded c-plane sapphire layer on any substrate. The bandgap energies and lattice constants of the compound semiconductor alloys may be changed by mixing different amounts of ingredients of the same group into the compound semiconductor. The bandgap energy and lattice constant may be engineered by changing the alloy composition within the cubic group IV, group III-V, and group II-VI semiconductors and within the hexagonal III-Nitrides.

Integrated Multi-Color Light Emitting Device Made with Hybrid Crystal Structure

NASA Technical Reports Server (NTRS)

Park, Yeonjoon (Inventor); Choi, Sang Hyouk (Inventor)

2016-01-01

An integrated hybrid crystal Light Emitting Diode ("LED") display device that may emit red, green, and blue colors on a single wafer. The various embodiments may provide double-sided hetero crystal growth with hexagonal wurtzite III-Nitride compound semiconductor on one side of (0001) c-plane sapphire media and cubic zinc-blended III-V or II-VI compound semiconductor on the opposite side of c-plane sapphire media. The c-plane sapphire media may be a bulk single crystalline c-plane sapphire wafer, a thin free standing c-plane sapphire layer, or crack-and-bonded c-plane sapphire layer on any substrate. The bandgap energies and lattice constants of the compound semiconductor alloys may be changed by mixing different amounts of ingredients of the same group into the compound semiconductor. The bandgap energy and lattice constant may be engineered by changing the alloy composition within the cubic group IV, group III-V, and group II-VI semiconductors and within the hexagonal III-Nitrides.

Cation distribution of Ni-Zn-Mn ferrite nanoparticles

NASA Astrophysics Data System (ADS)

Parvatheeswara Rao, B.; Dhanalakshmi, B.; Ramesh, S.; Subba Rao, P. S. V.

2018-06-01

Mn substituted Ni-Zn ferrite nanoparticles, Ni0.4Zn0.6-xMnxFe2O4 (x = 0.00-0.25 in steps of 0.05), using metal nitrates were prepared by sol-gel autocombustion in citric acid matrix. The samples were examined by X-ray diffraction and vibrating sample magnetometer techniques. Rietveld structural refinements using the XRD data were performed on the samples to consolidate various structural parameters like phase (spinel), crystallite size (24.86-37.43 nm), lattice constant (8.3764-8.4089 Å) etc and also to determine cation distributions based on profile matching and integrated intensity ratios. Saturation magnetization values (37.18-68.40 emu/g) were extracted from the measured M-H loops of these nanoparticles to estimate their magnetic moments. Experimental and calculated magnetic moments and lattice constants were used to confirm the derived cation distributions from Rietveld analysis. The results of these ferrite nanoparticles are discussed in terms of the compositional modifications, particle sizes and the corresponding cation distributions as a result of Mn substitutions.

Antiferroelectric Materials, Applications and Recent Progress on Multiferroic Heterostructures

NASA Astrophysics Data System (ADS)

Zhou, Ziyao; Yang, Qu; Liu, Ming; Zhang, Zhiguo; Zhang, Xinyang; Sun, Dazhi; Nan, Tianxiang; Sun, Nianxiang; Chen, Xing

2015-04-01

Antiferroelectric (AFE) materials with adjacent dipoles oriented in antiparallel directions have a double polarization hysteresis loops. An electric field (E-field)-induced AFE-ferroelectric (FE) phase transition takes place in such materials, leading to a large lattice strain and energy change. The high dielectric constant and the distinct phase transition in AFE materials provide great opportunities for the realization of energy storage devices like super-capacitors and energy conversion devices such as AFE MEMS applications. Lots of work has been done in this field since 60-70 s. Recently, the strain tuning of the spin, charge and orbital orderings and their interactions in complex oxides and multiferroic heterostructures have received great attention. In these systems, a single control parameter of lattice strain is used to control lattice-spin, lattice-phonon, and lattice-charge interactions and tailor properties or create a transition between distinct magnetic/electronic phases. Due to the large strain/stress arising from the phase transition, AFE materials are great candidates for integrating with ferromagnetic (FM) materials to realize in situ manipulation of magnetism and lattice-ordered parameters by voltage. In this paper, we introduce the AFE material and it's applications shortly and then review the recent progress in AFEs based on multiferroic heterostructures. These new multiferroic materials could pave a new way towards next generation light, compact, fast and energy efficient voltage tunable RF/microwave, spintronic and memory devices promising approaches to in situ manipulation of lattice-coupled order parameters is to grow epitaxial oxide films on FE/ferroelastic substrates.

Determination of lattice parameters, strain state and composition in semipolar III-nitrides using high resolution X-ray diffraction

NASA Astrophysics Data System (ADS)

Frentrup, Martin; Hatui, Nirupam; Wernicke, Tim; Stellmach, Joachim; Bhattacharya, Arnab; Kneissl, Michael

2013-12-01

In group-III-nitride heterostructures with semipolar or nonpolar crystal orientation, anisotropic lattice and thermal mismatch with the buffer or substrate lead to a complex distortion of the unit cells, e.g., by shearing of the lattice. This makes an accurate determination of lattice parameters, composition, and strain state under assumption of the hexagonal symmetry impossible. In this work, we present a procedure to accurately determine the lattice constants, strain state, and composition of semipolar heterostructures using high resolution X-ray diffraction. An analysis of the unit cell distortion shows that four independent lattice parameters are sufficient to describe this distortion. Assuming only small deviations from an ideal hexagonal structure, a linear expression for the interplanar distances dhkl is derived. It is used to determine the lattice parameters from high resolution X-ray diffraction 2ϑ-ω-scans of multiple on- and off-axis reflections via a weighted least-square fit. The strain and composition of ternary alloys are then evaluated by transforming the elastic parameters (using Hooke's law) from the natural crystal-fixed coordinate system to a layer-based system, given by the in-plane directions and the growth direction. We illustrate our procedure taking an example of (112¯2) AlκGa1-κN epilayers with Al-contents over the entire composition range. We separately identify the in-plane and out-of-plane strains and discuss origins for the observed anisotropy.

Interband absorption strength in long-wave infrared type-II superlattices with small and large superlattice periods compared to bulk materials

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

Vurgaftman, I.; Belenky, G., E-mail: gregory.belenky@stonybrook.edu; Lin, Y.

The absorption spectra for the antimonide-based type-II superlattices (SLs) for detection in the long-wave infrared (LWIR) are calculated and compared to the measured data for SLs and bulk materials with the same energy gap (HgCdTe and InAsSb). We include the results for the metamorphic InAsSb{sub x}/InAsSb{sub y} SLs with small periods as well as the more conventional strain-balanced InAs/Ga(In)Sb and InAs/InAsSb SLs on GaSb substrates. The absorption strength in small-period metamorphic SLs is similar to the bulk materials, while the SLs with an average lattice constant matched to GaSb have significantly lower absorption. This is because the electron-hole overlap inmore » the strain-balanced type-II LWIR SLs occurs primarily in the hole well, which constitutes a relatively small fraction of the total thickness.« less

Annealing Temperature Dependent Structural and Optical Properties of RF Sputtered ZnO Thin Films.

PubMed

Sharma, Shashikant; Varma, Tarun; Asokan, K; Periasamy, C; Boolchandani, Dharmendar

2017-01-01

This work investigates the effect of annealing temperature on structural and optical properties of ZnO thin films grown over Si 100 and glass substrates using RF sputtering technique. Annealing temperature has been varied from 300 °C to 600 °C in steps of 100, and different microstructural parameters such as grain size, dislocation density, lattice constant, stress and strain have been evaluated. The structural and surface morphological characterization has been done using X-ray Diffraction (XRD) and Scanning Electron Microscope (SEM). XRD analysis reveals that the peak intensity of 002 crystallographic orientation increases with increased annealing temperature. Optical characterization of deposited films have been done using UV-Vis-NIR spectroscopy and photoluminescence spectrometer. An increase in optical bandgap of deposited ZnO thin films with increasing annealing temperature has been observed. The average optical transmittance was found to be more than 85% for all deposited films. Photoluminiscense spectra (PL) suggest that the crystalline quality of deposited film has increased at higher annealing temperature.

Computer simulation of a cellular automata model for the immune response in a retrovirus system

NASA Astrophysics Data System (ADS)

Pandey, R. B.

1989-02-01

Immune response in a retrovirus system is modeled by a network of three binary cell elements to take into account some of the main functional features of T4 cells, T8 cells, and viruses. Two different intercell interactions are introduced, one of which leads to three fixed points while the other yields bistable fixed points oscillating between a healthy state and a sick state in a mean field treatment. Evolution of these cells is studied for quenched and annealed random interactions on a simple cubic lattice with a nearest neighbor interaction using inhomogenous cellular automata. Populations of T4 cells and viral cells oscillate together with damping (with constant amplitude) for annealed (quenched) interaction on increasing the value of mixing probability B from zero to a characteristic value B ca ( B cq). For higher B, the average number of T4 cells increases while that of the viral infected cells decreases monotonically on increasing B, suggesting a phase transition at B ca ( B cq).

Interrelation of the construction of the metamorphic InAlAs/InGaAs nanoheterostructures with the InAs content in the active layer of 76-100% with their surface morphology and electrical properties

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

Vasil'evskii, I. S., E-mail: ivasilevskii@mail.ru; Galiev, G. B.; Klimov, E. A.

The influence of the construction of a metamorphic buffer on the surface morphology and electrical properties of InAlAs/InGaAs/InAlAs nanoheterostructures with InAs content in the active layer from 76 to 100% with the use of the GaAs and InP substrates is studied. It is shown that such parameters as the electron mobility and the concentration, as well as the root-mean-square surface roughness, substantially depend on the construction of the metamorphic buffer. It is established experimentally that these parameters largely depend on the maximal local gradient of the lattice constant of the metamorphic buffer in the growth direction of the layers rathermore » than on its average value. It is shown that, with selection of the construction of the metamorphic buffer, it is possible to form nanostructured surfaces with a large-periodic profile.« less

Identifying self-interstitials of bcc and fcc crystals in molecular dynamics

NASA Astrophysics Data System (ADS)

Bukkuru, S.; Bhardwaj, U.; Warrier, M.; Rao, A. D. P.; Valsakumar, M. C.

2017-02-01

Identification of self-interstitials in molecular dynamics (MD) simulations is of critical importance. There exist several criteria for identifying the self-interstitial. Most of the existing methods use an assumed cut-off value for the displacement of an atom from its lattice position to identify the self-interstitial. The results obtained are affected by the chosen cut-off value. Moreover, these chosen cut-off values are independent of temperature. We have developed a novel unsupervised learning algorithm called Max-Space Clustering (MSC) to identify an appropriate cut-off value and its dependence on temperature. This method is compared with some widely used methods such as effective sphere (ES) method and nearest neighbor sphere (NNS) method. The cut-off radius obtained using our method shows a linear variation with temperature. The value of cut-off radius and its temperature dependence is derived for five bcc (Cr, Fe, Mo, Nb, W) and six fcc (Ag, Au, Cu, Ni, Pd, Pt) crystals. It is seen that the ratio of the cut-off values "r" to the lattice constant "a" lies between 0.23 and 0.3 at 300 K and this ratio is on an average smaller for the fcc crystals. Collision cascade simulations are carried out for Primary knock-on Atom (PKA) energies of 5 keV in Fe (at 300 K and 1000 K) and W (at 300 K and 2500 K) and the results are compared using the various methods.

A geometric construction of the Riemann scalar curvature in Regge calculus

NASA Astrophysics Data System (ADS)

McDonald, Jonathan R.; Miller, Warner A.

2008-10-01

The Riemann scalar curvature plays a central role in Einstein's geometric theory of gravity. We describe a new geometric construction of this scalar curvature invariant at an event (vertex) in a discrete spacetime geometry. This allows one to constructively measure the scalar curvature using only clocks and photons. Given recent interest in discrete pre-geometric models of quantum gravity, we believe is it ever so important to reconstruct the curvature scalar with respect to a finite number of communicating observers. This derivation makes use of a new fundamental lattice cell built from elements inherited from both the original simplicial (Delaunay) spacetime and its circumcentric dual (Voronoi) lattice. The orthogonality properties between these two lattices yield an expression for the vertex-based scalar curvature which is strikingly similar to the corresponding hinge-based expression in Regge calculus (deficit angle per unit Voronoi dual area). In particular, we show that the scalar curvature is simply a vertex-based weighted average of deficits per weighted average of dual areas.

High energy X-ray diffraction study of a dental ceramics–titanium functional gradient material prepared by field assisted sintering technique

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

Witte, K., E-mail: kerstin.witte@uni-rostock.de; Bodnar, W.; Schell, N.

A functional gradient material with eleven layers composed of a dental ceramics and titanium was successfully consolidated using field assisted sintering technique in a two-step sintering process. High energy X-ray diffraction studies on the gradient were performed at High Energy Material Science beamline at Desy in Hamburg. Phase composition, crystal unit edges and lattice mismatch along the gradient were determined applying Rietveld refinement procedure. Phase analysis revealed that the main crystalline phase present in the gradient is α-Ti. Crystallinity increases stepwisely along the gradient with a decreasing increment between every next layer, following rather the weight fraction of titanium. Themore » crystal unit edge a of titanium remains approximately constant with a value of 2.9686(1) Å, while c is reduced with increasing amount of titanium. In the layer with pure titanium the crystal unit edge c is constant with a value of 4.7174(2) Å. The lattice mismatch leading to an internal stress was calculated over the whole gradient. It was found that the maximal internal stress in titanium embedded in the studied gradient is significantly smaller than its yield strength, which implies that the structure of titanium along the whole gradient is mechanically stable. - Highlights: • High energy XRD studies of dental ceramics–Ti gradient material consolidated by FAST. • Phase composition, crystallinity and lattice parameters are determined. • Crystallinity increases stepwisely along the gradient following weight fraction of Ti. • Lattice mismatch leading to internal stress is calculated over the whole gradient. • Internal stress in α-Ti embedded in the gradient is smaller than its yield strength.« less

Chiral symmetry breaking in QCD with two light flavors.

PubMed

Engel, Georg P; Giusti, Leonardo; Lottini, Stefano; Sommer, Rainer

2015-03-20

A distinctive feature of the presence of spontaneous chiral symmetry breaking in QCD is the condensation of low modes of the Dirac operator near the origin. The rate of condensation must be equal to the slope of M(π)(2)F(π)(2)/2 with respect to the quark mass m in the chiral limit, where M(π) and F(π) are the mass and the decay constant of the Nambu-Goldstone bosons. We compute the spectral density of the (Hermitian) Dirac operator, the quark mass, the pseudoscalar meson mass, and decay constant by numerical simulations of lattice QCD with two light degenerate Wilson quarks. We use lattices generated by the Coordinated Lattice Simulation (CLS) group at three values of the lattice spacing in the range 0.05-0.08 fm, and for several quark masses corresponding to pseudoscalar mesons masses down to 190 MeV. Thanks to this coverage of parameters space, we can extrapolate all quantities to the chiral and continuum limits with confidence. The results show that the low quark modes do condense in the continuum as expected by the Banks-Casher mechanism, and the rate of condensation agrees with the Gell-Mann-Oakes-Renner relation. For the renormalization-group-invariant ratios we obtain [Σ(RGI)](1/3)/F=2.77(2)(4) and Λ(M̅S)/F=3.6(2), which correspond to [Σ(M̅S)(2  GeV)](1/3)=263(3)(4)  MeV and F=85.8(7)(20)  MeV if F(K) is used to set the scale by supplementing the theory with a quenched strange quark.

The Chemical Bond and Solid-state Physics

ERIC Educational Resources Information Center

Phillips, James C.

1970-01-01

Proposes a new scale of ionicity, with which the ionic character of bonding in crystals can be predicted and measured. This new scale of ionicity has led to improved understanding of such crystalline properties as lattice structure, heats of formation, elastic constants, and nonlinear optical properties. Bibliography. (LC)

Study of. lambda. parameters and crossover phenomena in SU(N) x SU(N) sigma models in two dimensions

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

Shigemitsu, J; Kogut, J B

1981-01-01

The spin system analogues of recent studies of the string tension and ..lambda.. parameters of SU(N) gauge theories in 4 dimensions are carried out for the SU(N) x SU(N) and O(N) models in 2 dimensions. The relations between the ..lambda.. parameters of both the Euclidean and Hamiltonian formulation of the lattice models and the ..lambda.. parameter of the continuum models are obtained. The one loop finite renormalization of the speed of light in the lattice Hamiltonian formulations of the O(N) and SU(N) x SU(N) models is calculated. Strong coupling calculations of the mass gaps of these spin models are donemore » for all N and the constants of proportionality between the gap and the ..lambda.. parameter of the continuum models are obtained. These results are contrasted with similar calculations for the SU(N) gauge models in 3+1 dimensions. Identifying suitable coupling constants for discussing the N ..-->.. infinity limits, the numerical results suggest that the crossover from weak to strong coupling in the lattice O(N) models becomes less abrupt as N increases while the crossover for the SU(N) x SU(N) models becomes more abrupt. The crossover in SU(N) gauge theories also becomes more abrupt with increasing N, however, at an even greater rate than in the SU(N) x SU(N) spin models.« less

Important role of the non-uniform Fe distribution for the ferromagnetism in group-IV-based ferromagnetic semiconductor GeFe

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

Wakabayashi, Yuki K.; Ohya, Shinobu; Ban, Yoshisuke

2014-11-07

We investigate the growth-temperature dependence of the properties of the group-IV-based ferromagnetic semiconductor Ge{sub 1−x}Fe{sub x} films (x = 6.5% and 10.5%), and reveal the correlation of the magnetic properties with the lattice constant, Curie temperature (T{sub C}), non-uniformity of Fe atoms, stacking-fault defects, and Fe-atom locations. While T{sub C} strongly depends on the growth temperature, we find a universal relationship between T{sub C} and the lattice constant, which does not depend on the Fe content x. By using the spatially resolved transmission-electron diffractions combined with the energy-dispersive X-ray spectroscopy, we find that the density of the stacking-fault defects and the non-uniformitymore » of the Fe concentration are correlated with T{sub C}. Meanwhile, by using the channeling Rutherford backscattering and particle-induced X-ray emission measurements, we clarify that about 15% of the Fe atoms exist on the tetrahedral interstitial sites in the Ge{sub 0.935}Fe{sub 0.065} lattice and that the substitutional Fe concentration is not correlated with T{sub C}. Considering these results, we conclude that the non-uniformity of the Fe concentration plays an important role in determining the ferromagnetic properties of GeFe.« less

Elastic and thermal properties of the layered thermoelectrics BiOCuSe and LaOCuSe

NASA Astrophysics Data System (ADS)

Saha, S. K.; Dutta, G.

2016-09-01

We determine the elastic properties of the layered thermoelectrics BiOCuSe and LaOCuSe using first-principles density functional theory calculations. To predict their stability, we calculate six distinct elastic constants, where all of them are positive, and suggest mechanically stable tetragonal crystals. As elastic properties relate to the nature and the strength of the chemical bond, the latter is analyzed by means of real-space descriptors, such as the electron localization function (ELF) and Bader charge. From elastic constants, a set of related properties, namely, bulk modulus, shear modulus, Young's modulus, sound velocity, Debye temperature, Grüneisen parameter, and thermal conductivity, are evaluated. Both materials are found to be ductile in nature and not brittle. We find BiOCuSe to have a smaller sound velocity and, hence, within the accuracy of the used Slack's model, a smaller thermal conductivity than LaOCuSe. Our calculations also reveal that the elastic properties and the related lattice thermal transport of both materials exhibit a much larger anisotropy than their electronic band properties that are known to be moderately anisotropic because of a moderate effective-electron-mass anisotropy. Finally, we determine the lattice dynamical properties, such as phonon dispersion, atomic displacement, and mode Grüneisen parameters, in order to correlate the elastic response, chemical bonding, and lattice dynamics.

A multidimensional generalization of Heilbronn's theorem on the average length of a finite continued fraction

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

Illarionov, A A

2014-03-31

Heilbronn's theorem on the average length of a finite continued fraction is generalized to the multidimensional case in terms of relative minima of the lattices which were introduced by Voronoy and Minkowski. Bibliography: 21 titles.

Structural and optical properties of (Ag,Cu)(In,Ga)Se{sub 2} polycrystalline thin film alloys

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

Boyle, J. H.; Shafarman, W. N.; Birkmire, R. W.

2014-06-14

The structural and optical properties of pentenary alloy (Ag,Cu)(In,Ga)Se{sub 2} polycrystalline thin films were characterized over the entire compositional range at a fixed (Cu + Ag)/(In + Ga) ratio. Films deposited at 550 °C on bare and molybdenum coated soda-lime glass by elemental co-evaporation in a single-stage process with constant incident fluxes exhibit single phase chalcopyrite structure, corresponding to 122 spacegroup (I-42d) over the entire compositional space. Unit cell refinement of the diffraction patterns show that increasing Ag substitution for Cu, the refined a{sub o} lattice constant, (Ag,Cu)-Se bond length, and anion displacement increase in accordance with the theoretical model proposed by Jaffe, Wei, andmore » Zunger. However, the refined c{sub o} lattice constant and (In,Ga)-Se bond length deviated from theoretical expectations for films with mid-range Ag and Ga compositions and are attributed to influences from crystallographic bond chain ordering or cation electronegativity. The optical band gap, derived from transmission and reflection measurements, widened with increasing Ag and Ga content, due to influences from anion displacement and cation electronegativity, as expected from theoretical considerations for pseudo-binary chalcopyrite compounds.« less

High Pressure Experimental Studies on CuO: Indication of Re-entrant Multiferroicity at Room Temperature

PubMed Central

Jana, Rajesh; Saha, Pinku; Pareek, Vivek; Basu, Abhisek; Kapri, Sutanu; Bhattacharyya, Sayan; Mukherjee, Goutam Dev

2016-01-01

We have carried out detailed experimental investigations on polycrystalline CuO using dielectric constant, dc resistance, Raman spectroscopy and X-ray diffraction measurements at high pressures. Observation of anomalous changes both in dielectric constant and dielectric loss in the pressure range 3.7–4.4 GPa and reversal of piezoelectric current with reversal of poling field direction indicate to a change in ferroelectric order in CuO at high pressures. A sudden jump in Raman integrated intensity of Ag mode at 3.4 GPa and observation of Curie-Weiss type behaviour in dielectric constant below 3.7 GPa lends credibility to above ferroelectric transition. A slope change in the linear behaviour of the Ag mode and a minimum in the FWHM of the same indicate indirectly to a change in magnetic ordering. Since all the previous studies show a strong spin-lattice interaction in CuO, observed change in ferroic behaviour at high pressures can be related to a reentrant multiferroic ordering in the range 3.4 to 4.4 GPa, much earlier than predicted by theoretical studies. We argue that enhancement of spin frustration due to anisotropic compression that leads to change in internal lattice strain brings the multiferroic ordering to room temperature at high pressures. PMID:27530329

Precise charm to strange mass ratio and light quark masses from full lattice QCD.

PubMed

Davies, C T H; McNeile, C; Wong, K Y; Follana, E; Horgan, R; Hornbostel, K; Lepage, G P; Shigemitsu, J; Trottier, H

2010-04-02

By using a single formalism to handle charm, strange, and light valence quarks in full lattice QCD for the first time, we are able to determine ratios of quark masses to 1%. For m(c)/m(s) we obtain 11.85(16), an order of magnitude more precise than the current PDG average. Combined with 1% determinations of the charm quark mass now possible this gives m(s)(2 GeV)=92.4(1.5) MeV. The MILC result for m(s)/m(l)=27.2(3) yields m(l)(2 GeV)=3.40(7) MeV for the average of u and d quark masses.

A fast Laplace solver approach to pore scale permeability

NASA Astrophysics Data System (ADS)

Arns, Christoph; Adler, Pierre

2017-04-01

The permeability of a porous medium can be derived by solving the Stokes equations in the pore space with no slip at the walls. The resulting velocity averaged over the pore volume yields the permeability KS by application of the Darcy law. The Stokes equations can be solved by a number of different techniques such as finite differences, finite volume, Lattice Boltzmann, but whatever the technique it remains a heavy task since there are four unknowns at each node (the three velocity components and the pressure) which necessitate the solution of four equations (the projection of Newton's law on each axis and mass conservation). By comparison, the Laplace equation is scalar with a single unknown at each node. The objective of this work is to replace the Stokes equations by an elliptical equation with a space dependent permeability. More precisely, the local permeability k is supposed to be proportional to (r-alpha)**2 where r is the distance of the voxel to the closest wall, and alpha a constant; k is zero in the solid phase. The elliptical equation is div(k gradp)=0. A macroscopic pressure gradient is assumed to be exerted on the medium and again the resulting velocity averaged over space yields a permeability K_L. In order to validate this method, systematic calculations have been performed. First, elementary shapes (plane channel, circular pipe, rectangular channels) were studied for which flow occurs along parallel lines in which case KL is the arithmetic average of the k's. KL was calculated for various discretizations of the pore space and various values of alpha. For alpha=0.5, the agreement with the exact analytical value of KS is excellent for the plane and rectangular channels while it is only approximate for circular pipes. Second, the permeability KL of channels with sinusoidal walls was calculated and compared with analytical results and numerical ones provided by a Lattice Boltzmann algorithm. Generally speaking, the discrepancy does not exceed 25% when alpha=0.5. Third, the most important test was performed on two types of real media that were used for previous studies. A fracture network measured by FIB/SEM in a low permeability sandstone was used for that purpose; the two dimensionless permeabilities KS and KL are equal to 9.3d-3 and 8.5d-3. Similar calculations were performed on 256 samples of Fontainebleau sandstones and the agreement was in general excellent, except may be for very low permeabilities. To conclude, the Laplace solver is significantly more stable than the lattice Boltzmann approach, uses less memory, and is significantly faster. Permeabilities are in excellent agreement over a wide range of porosities.

Lattice QCD results on soft and hard probes of strongly interacting matter

NASA Astrophysics Data System (ADS)

Kaczmarek, Olaf

2017-11-01

We present recent results from lattice QCD relevant for the study of strongly interacting matter as it is produced in heavy ion collision experiments. The equation of state at non-vanishing density from a Taylor expansion up to 6th order will be discussed for a strangeness neutral system and using the expansion coefficients of the series limits on the critical point are estimated. Chemical freeze-out temperatures from the STAR and ALICE Collaborations will be compared to lines of constant physics calculated from the Taylor expansion of QCD bulk thermodynamic quantities. We show that qualitative features of the √{sNN} dependence of skewness and kurtosis ratios of net proton-number fluctuations measured by the STAR Collaboration can be understood from QCD results for cumulants of conserved baryon-number fluctuations. As an example for recent progress towards the determination of spectral and transport properties of the QGP from lattice QCD, we will present constraints on the thermal photon rate determined from a spectral reconstruction of continuum extrapolated lattice correlation functions in combination with input from most recent perturbative calculations.

Handbook of the Properties of Optical Materials

DTIC Science & Technology

1984-01-01

EFFECTIVE MASS - - MOBILITY - - A-2 ARSEWIC SELENIOE (As2 Se3 ) OPTICAL PROPERTIES TRANSMISSION RANGE: 9 - 11n Optical Absorption Coefficient = 0.079...of 55 KRS-5 as a function of wavelength. A-2120 ZINC SELENIOE ZnSe 0 STRUCTURE CRYSTALLINE SYMMETRY = Cubic, 43m LATTICE CONSTANTS (A) = a = 5.667

High temperature XRD of Cu{sub 2}GeSe{sub 3}

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

Premkumar, D. S.; Malar, P.; Chetty, Raju

2015-06-24

The Cu{sub 2}GeSe{sub 3} is prepared by solid state synthesis method. The high temperature XRD has been done at different temperature from 30 °C to 450 °C. The reitveld refinement confirms Cu{sub 2}GeSe{sub 3} phase and orthorhombic crystal structure. The lattice constants are increasing with increase in the temperature and their rate of increase with respect to temperature are used for finding the thermal expansion coefficient. The calculation of the linear and volume coefficient of thermal expansion is done from 30 °C to 400 °C. Decrease in the values of linear expansion coefficients with temperature are observed along a andmore » c axis. Since thermal expansion coefficient is the consequence of the distortion of atoms in the lattice; this can be further used to find the minimum lattice thermal conductivity at given temperature.« less

Effective Hubbard model for Helium atoms adsorbed on a graphite

NASA Astrophysics Data System (ADS)

Motoyama, Yuichi; Masaki-Kato, Akiko; Kawashima, Naoki

Helium atoms adsorbed on a graphite is a two-dimensional strongly correlated quantum system and it has been an attractive subject of research for a long time. A helium atom feels Lennard-Jones like potential (Aziz potential) from another one and corrugated potential from the graphite. Therefore, this system may be described by a hardcore Bose Hubbard model with the nearest neighbor repulsion on the triangular lattice, which is the dual lattice of the honeycomb lattice formed by carbons. A Hubbard model is easier to simulate than the original problem in continuous space, but we need to know the model parameters of the effective model, hopping constant t and interaction V. In this presentation, we will present an estimation of the model parameters from ab initio quantum Monte Carlo calculation in continuous space in addition to results of quantum Monte Carlo simulation for an obtained discrete model.

Statistics of lattice animals

NASA Astrophysics Data System (ADS)

Hsu, Hsiao-Ping; Nadler, Walder; Grassberger, Peter

2005-07-01

The scaling behavior of randomly branched polymers in a good solvent is studied in two to nine dimensions, modeled by lattice animals on simple hypercubic lattices. For the simulations, we use a biased sequential sampling algorithm with re-sampling, similar to the pruned-enriched Rosenbluth method (PERM) used extensively for linear polymers. We obtain high statistics of animals with up to several thousand sites in all dimension 2⩽d⩽9. The partition sum (number of different animals) and gyration radii are estimated. In all dimensions we verify the Parisi-Sourlas prediction, and we verify all exactly known critical exponents in dimensions 2, 3, 4, and ⩾8. In addition, we present the hitherto most precise estimates for growth constants in d⩾3. For clusters with one site attached to an attractive surface, we verify the superuniversality of the cross-over exponent at the adsorption transition predicted by Janssen and Lyssy.

Domain matching epitaxy of BaBiO3 on SrTiO3 with structurally modified interface

NASA Astrophysics Data System (ADS)

Zapf, M.; Stübinger, M.; Jin, L.; Kamp, M.; Pfaff, F.; Lubk, A.; Büchner, B.; Sing, M.; Claessen, R.

2018-04-01

The perovskite BaBiO3 (BBO) is a versatile oxide parent material which displays superconductivity upon p-doping, while n-doping has been predicted to establish a wide-bandgap topological insulator phase. Here, we report on a mechanism that allows for epitaxial deposition of high-quality crystalline BBO thin films on SrTiO3 substrates despite a significant lattice mismatch of as large as 12%. It is revealed that the growth takes place through domain matching epitaxy, resulting in domains with alternating lateral sizes of 8 and 9 BBO unit cells. In particular, a structurally modified interface layer is identified which serves as a nucleation layer for the BBO films and gradually relieves the strain by decoupling the film lattice from the substrate. The BBO growth mechanism identified here may be prototypical for prospective thin film deposition of other perovskites with large lattice constants.

Magnetic properties of ultrathin tetragonal Heusler D022-Mn3Ge perpendicular-magnetized films

NASA Astrophysics Data System (ADS)

Sugihara, A.; Suzuki, K. Z.; Miyazaki, T.; Mizukami, S.

2015-05-01

We investigated the crystal structure and magnetic properties of Manganese-germanium (Mn3Ge) films having the tetragonal D022 structure, with varied thicknesses (5-130 nm) prepared on chromium (Cr)-buffered single crystal MgO(001) substrates. A crystal lattice elongation in the in-plane direction, induced by the lattice mismatch between the D022-Mn3Ge and the Cr buffer layer, increased with decreasing thickness of the D022-Mn3Ge layer. The films exhibited clear magnetic hysteresis loops with a squareness ratio close to unity, and a step-like magnetization reversal even at a 5-nm thickness under an external field perpendicular to the film's plane. The uniaxial magnetic anisotropy constant of the films showed a reduction to less than 10 Merg/cm3 in the small thickness range (≤20 nm), likely due to the crystal lattice elongation in the in-plane direction.

Pretransitional phenomena and pinning in liquid-crystalline blue phases

NASA Astrophysics Data System (ADS)

Demikhov, E.; Stegemeyer, H.; Tsukruk, V.

1992-10-01

Blue phases (BP's) in liquid-crystalline systems of high chirality exhibiting a short cholesteric temperature interval are investigated. In a BP I supercooled with respect to the cholesteric phase, the orientation of the cubic lattice with the (1,1,0) wave vector perpendicular to the substrate is spontaneously turned to a [200] orientation within small areas of several tenths of micrometers in diameter. A pinning of BP I lattice temperature waves is observed on the [200] orientational inhomogeneities. The pinning effect explains the observed saturation of the BP I lattice constant on decreasing temperature and its dependence on the cooling rate observed in supercooled region. A different type of cubic blue phase, BP S (``S'' represents supercooled), is observed transforming reversibly from the supercooled BP I but metastable with respect to the cholesteric phase. The BP S has two scales of order: a long-range orientational blue-phase-like order and a short-range positional smecticlike order.

π0 pole mass calculation in a strong magnetic field and lattice constraints

NASA Astrophysics Data System (ADS)

Avancini, Sidney S.; Farias, Ricardo L. S.; Benghi Pinto, Marcus; Tavares, William R.; Timóteo, Varese S.

2017-04-01

The π0 neutral meson pole mass is calculated in a strongly magnetized medium using the SU(2) Nambu-Jona-Lasinio model within the random phase approximation (RPA) at zero temperature and zero baryonic density. We employ a magnetic field dependent coupling, G (eB), fitted to reproduce lattice QCD results for the quark condensates. Divergent quantities are handled with a magnetic field independent regularization scheme in order to avoid unphysical oscillations. A comparison between the running and the fixed couplings reveals that the former produces results much closer to the predictions from recent lattice calculations. In particular, we find that the π0 meson mass systematically decreases when the magnetic field increases while the scalar mass remains almost constant. We also investigate how the magnetic background influences other mesonic properties such as fπ0 and gπ0qq.

Long-run growth rate in a random multiplicative model

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

Pirjol, Dan

2014-08-01

We consider the long-run growth rate of the average value of a random multiplicative process x{sub i+1} = a{sub i}x{sub i} where the multipliers a{sub i}=1+ρexp(σW{sub i}₋1/2 σ²t{sub i}) have Markovian dependence given by the exponential of a standard Brownian motion W{sub i}. The average value (x{sub n}) is given by the grand partition function of a one-dimensional lattice gas with two-body linear attractive interactions placed in a uniform field. We study the Lyapunov exponent λ=lim{sub n→∞}1/n log(x{sub n}), at fixed β=1/2 σ²t{sub n}n, and show that it is given by the equation of state of the lattice gas inmore » thermodynamical equilibrium. The Lyapunov exponent has discontinuous partial derivatives along a curve in the (ρ, β) plane ending at a critical point (ρ{sub C}, β{sub C}) which is related to a phase transition in the equivalent lattice gas. Using the equivalence of the lattice gas with a bosonic system, we obtain the exact solution for the equation of state in the thermodynamical limit n → ∞.« less

Measurement of elastic constants of monoclinic nickel-titanium and validation of first principles calculations

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

Stebner, A. P.; Brown, D. W.; Brinson, L. C.

2013-05-27

Polycrystalline, monoclinic nickel-titanium specimens were subjected to tensile and compressive deformations while neutron diffraction spectra were recorded in situ. Using these data, orientation-specific and macroscopic Young's moduli are determined from analysis of linear-elastic deformation exhibited by 13 unique orientations of monoclinic lattices and their relationships to each macroscopic stress and strain. Five of 13 elastic compliance constants are also identified: s{sub 11} = 1.15, s{sub 15} = -1.10, s{sub 22} = 1.34, s{sub 33} = 1.06, s{sub 35} = -1.54, all Multiplication-Sign 10{sup -2} GPa{sup -1}. Through these results, recent atomistic calculations of monoclinic nickel-titanium elastic constants are validated.

Polymer collapse, protein folding, and the percolation threshold.

PubMed

Meirovitch, Hagai

2002-01-15

We study the transition of polymers in the dilute regime from a swollen shape at high temperatures to their low-temperature structures. The polymers are modeled by a single self-avoiding walk (SAW) on a lattice for which l of the monomers (the H monomers) are self-attracting, i.e., if two nonbonded H monomers become nearest neighbors on the lattice they gain energy of interaction (epsilon = -/epsilon/); the second type of monomers, denoted P, are neutral. This HP model was suggested by Lau and Dill (Macromolecules 1989, 22, 3986-3997) to study protein folding, where H and P are the hydrophobic and polar amino acid residues, respectively. The model is simulated on the square and simple cubic (SC) lattices using the scanning method. We show that the ground state and the sharpness of the transition depend on the lattice, the fraction g of the H monomers, as well as on their arrangement along the chain. In particular, if the H monomers are distributed at random and g is larger than the site percolation threshold of the lattice, a collapsed transition is very likely to occur. This conclusion, drawn for the lattice models, is also applicable to proteins where an effective lattice with coordination number between that of the SC lattice and the body centered cubic lattice is defined. Thus, the average fraction of hydrophobic amino acid residues in globular proteins is found to be close to the percolation threshold of the effective lattice.

Magnetic studies of Co2+, Ni2+, and Zn2+-modified DNA double-crossover lattices

NASA Astrophysics Data System (ADS)

Dugasani, Sreekantha Reddy; Oh, Young Hoon; Gnapareddy, Bramaramba; Park, Tuson; Kang, Won Nam; Park, Sung Ha

2018-01-01

We fabricated divalent-metal-ion-modified DNA double-crossover (DX) lattices on a glass substrate and studied their magnetic characteristics as a function of ion concentrations [Co2+], [Ni2+] and [Zn2+]. Up to certain critical concentrations, the DNA DX lattices with ions revealed discrete S-shaped hysteresis, i.e. characteristics of strong ferromagnetism, with significant changes in the coercive field, remanent magnetization, and susceptibility. Induced magnetic dipoles formed by metal ions in DNA duplex in the presence of a magnetic field imparted ferromagnetic behaviour. By considering hysteresis and the magnitude of magnetization in a magnetization-magnetic field curve, Co2+-modified DNA DX lattices showed a relatively strong ferromagnetic nature with an increasing (decreasing) trend of coercive field and remanent magnetization when [Co2+] ≤ 1 mM ([Co2+] > 1 mM). In contrast, Ni2+ and Zn2+-modified DNA DX lattices exhibited strong and weak ferromagnetic behaviours at lower (≤1 mM for Ni2+ and ≤0.5 mM for Zn2+) and higher (>1 mM for Ni2+ and >0.5 mM for Zn2+) concentrations of ions, respectively. About 1 mM of [Co2+], [Ni2+] and [Zn2+] in DNA DX lattices was of special interest with regard to physical characteristics and was identified to be an optimum concentration of each ion. Finally, we measured the temperature-dependent magnetic characteristics of the metal-ion-modified DNA DX lattices. Nonzero magnetization and inverse susceptibility with almost constant values were observed between 25 and 300 K, with no indication of a magnetic transition. This indicated that the magnetic Curie temperatures of Co2+, Ni2+ and Zn2+-modified DNA DX lattices were above 300 K.

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

Hu, B.; Molina, R.; Döring, M.

Recentmore » $$N_f=2+1$$ lattice data for meson-meson scattering in $p$-wave and isospin $I=1$ are analyzed using a unitarized model inspired by Chiral Perturbation Theory in the inverse-amplitude formulation for two and three flavors. We perform chiral extrapolations that postdict phase shifts extracted from experiment quite well. Additionally, the low-energy constants are compared to the ones from a recent analysis of $$N_f=2$$ lattice QCD simulations to check for the consistency of the hadronic model used here. Some inconsistencies are detected in the fits to $$N_f=2+1$$ data, in contrast to the previous analysis of $$N_f=2$$ data.« less

Occupation times and ergodicity breaking in biased continuous time random walks

NASA Astrophysics Data System (ADS)

Bel, Golan; Barkai, Eli

2005-12-01

Continuous time random walk (CTRW) models are widely used to model diffusion in condensed matter. There are two classes of such models, distinguished by the convergence or divergence of the mean waiting time. Systems with finite average sojourn time are ergodic and thus Boltzmann-Gibbs statistics can be applied. We investigate the statistical properties of CTRW models with infinite average sojourn time; in particular, the occupation time probability density function is obtained. It is shown that in the non-ergodic phase the distribution of the occupation time of the particle on a given lattice point exhibits bimodal U or trimodal W shape, related to the arcsine law. The key points are as follows. (a) In a CTRW with finite or infinite mean waiting time, the distribution of the number of visits on a lattice point is determined by the probability that a member of an ensemble of particles in equilibrium occupies the lattice point. (b) The asymmetry parameter of the probability distribution function of occupation times is related to the Boltzmann probability and to the partition function. (c) The ensemble average is given by Boltzmann-Gibbs statistics for either finite or infinite mean sojourn time, when detailed balance conditions hold. (d) A non-ergodic generalization of the Boltzmann-Gibbs statistical mechanics for systems with infinite mean sojourn time is found.

Estimating Energy Conversion Efficiency of Thermoelectric Materials: Constant Property Versus Average Property Models

NASA Astrophysics Data System (ADS)

Armstrong, Hannah; Boese, Matthew; Carmichael, Cody; Dimich, Hannah; Seay, Dylan; Sheppard, Nathan; Beekman, Matt

2017-01-01

Maximum thermoelectric energy conversion efficiencies are calculated using the conventional "constant property" model and the recently proposed "cumulative/average property" model (Kim et al. in Proc Natl Acad Sci USA 112:8205, 2015) for 18 high-performance thermoelectric materials. We find that the constant property model generally predicts higher energy conversion efficiency for nearly all materials and temperature differences studied. Although significant deviations are observed in some cases, on average the constant property model predicts an efficiency that is a factor of 1.16 larger than that predicted by the average property model, with even lower deviations for temperature differences typical of energy harvesting applications. Based on our analysis, we conclude that the conventional dimensionless figure of merit ZT obtained from the constant property model, while not applicable for some materials with strongly temperature-dependent thermoelectric properties, remains a simple yet useful metric for initial evaluation and/or comparison of thermoelectric materials, provided the ZT at the average temperature of projected operation, not the peak ZT, is used.

Tunable microwave absorbing nano-material for X-band applications

NASA Astrophysics Data System (ADS)

Sadiq, Imran; Naseem, Shahzad; Ashiq, Muhammad Naeem; Khan, M. A.; Niaz, Shanawer; Rana, M. U.

2016-03-01

The effect of rare earth elements substitution in Sr1.96RE0.04Co2Fe27.80Mn0.2O46 (RE=Ce, Gd, Nd, La and Sm) X-type hexagonal ferrites prepared by using sol gel autocombustion method was studied. The XRD and FTIR analysis show the single phase of the prepared material. The lattice constants a (Å) and c (Å) varies with the additives. The particle size measured by Scherer formula for all the samples varies in the range of 54-100 nm and confirmed by the TEM analysis. The average grain size measured by SEM analysis lies in the range of 0.672-1.01 μm for all the samples. The Gd-substituted ferrite has higher value of coercivity (526.06 G) among all the samples which could be a good material for longitudinal recording media. The results also indicate that the Gd-substituted sample has maximum reflection loss of -25.2 dB at 11.878 GHz, can exhibit the best microwave absorption properties among all the substituted samples. Furthermore, the minimum value of reflection loss shifts towards the lower and higher frequencies with the substitution of rare earth elements which confirms that the microwave absorption properties can be tuned with the substitution of rare earth elements in pure ferrites. The peak value of attenuation constant at higher frequency agrees well the reflection loss data.

Generalized ruin problems and asynchronous random walks

NASA Astrophysics Data System (ADS)

Abad, E.

2005-07-01

We consider a gambling game with two different kinds of trials and compute the duration of the game (averaged over all possible initial capitals of the players) by a mapping of the problem to a 1D lattice walk of two particles reacting upon encounter. The relative frequency of the trials is governed by the synchronicity parameter p of the random walk. The duration of the game is given by the mean time to reaction, which turns out to display a different behavior for even and odd lattices, i.e. this quantity is monotonic in p for odd lattices and non-monotonic for even lattices. In the game picture, this implies that the players minimize the duration of the game by restricting themselves to one type of trial if their joint capital is odd, otherwise a non-symmetric mixture of both trials is needed.

Realization of discrete quantum billiards in a two-dimensional optical lattice

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

Krimer, Dmitry O.; Max-Planck Institute for the Physics of Complex Systems, Noethnitzer Strasse 38, D-01187 Dresden; Khomeriki, Ramaz

2011-10-15

We propose a method for optical visualization of the Bose-Hubbard model with two interacting bosons in the form of two-dimensional (2D) optical lattices consisting of optical waveguides, where the waveguides at the diagonal are characterized by different refractive indices than others elsewhere, modeling the boson-boson interaction. We study the light intensity distribution function averaged over the direction of propagation for both ordered and disordered cases, exploring the sensitivity of the averaged picture with respect to the beam injection position. For our finite systems, the resulting patterns are reminiscent the ones set in billiards, and therefore we introduce a definition ofmore » discrete quantum billiards and discuss the possible relevance to its well-established continuous counterpart.« less

Global Culture: A Noise Induced Transition in Finite Systems

NASA Astrophysics Data System (ADS)

Klemm, Konstantin; Eguíluz, Victor M.; Toral, Raúl; San Miguel, Maxi

2003-04-01

We analyze Axelrod's model for the unbiased transmission of culture in the presence of noise. In a one-dimensional lattice, the dynamics is described in terms of a Lyapunov potential, where the disordered configurations are metastable states of the dynamics. In a two-dimensional lattice the dynamics is governed by the average relaxation time T for perturbations to the homogeneous configuration. If the noise rate is smaller than 1/T, the perturbations drive the system to a completely ordered configuration, whereas the system remains disordered for larger noise rates. Based on a mean-field approximation we obtain the average relaxation time T(N) = Nln(N) for system size N. Thus in the limit of infinite system size the system is disordered for any finite noise rate.

Microscopic theory for coupled atomistic magnetization and lattice dynamics

NASA Astrophysics Data System (ADS)

Fransson, J.; Thonig, D.; Bessarab, P. F.; Bhattacharjee, S.; Hellsvik, J.; Nordström, L.

2017-12-01

A coupled atomistic spin and lattice dynamics approach is developed which merges the dynamics of these two degrees of freedom into a single set of coupled equations of motion. The underlying microscopic model comprises local exchange interactions between the electron spin and magnetic moment and the local couplings between the electronic charge and lattice displacements. An effective action for the spin and lattice variables is constructed in which the interactions among the spin and lattice components are determined by the underlying electronic structure. In this way, expressions are obtained for the electronically mediated couplings between the spin and lattice degrees of freedom, besides the well known interatomic force constants and spin-spin interactions. These former susceptibilities provide an atomistic ab initio description for the coupled spin and lattice dynamics. It is important to notice that this theory is strictly bilinear in the spin and lattice variables and provides a minimal model for the coupled dynamics of these subsystems and that the two subsystems are treated on the same footing. Questions concerning time-reversal and inversion symmetry are rigorously addressed and it is shown how these aspects are absorbed in the tensor structure of the interaction fields. By means of these results regarding the spin-lattice coupling, simple explanations of ionic dimerization in double-antiferromagnetic materials, as well as charge density waves induced by a nonuniform spin structure, are given. In the final parts, coupled equations of motion for the combined spin and lattice dynamics are constructed, which subsequently can be reduced to a form which is analogous to the Landau-Lifshitz-Gilbert equations for spin dynamics and a damped driven mechanical oscillator for the ionic motion. It is important to notice, however, that these equations comprise contributions that couple these descriptions into one unified formulation. Finally, Kubo-like expressions for the discussed exchanges in terms of integrals over the electronic structure and, moreover, analogous expressions for the damping within and between the subsystems are provided. The proposed formalism and types of couplings enable a step forward in the microscopic first principles modeling of coupled spin and lattice quantities in a consistent format.

Ab initio computational study on the lattice thermal conductivity of Zintl clathrates [Si19P4] Cl4 and Na4[Al4Si19

NASA Astrophysics Data System (ADS)

Härkönen, Ville J.; Karttunen, Antti J.

2016-08-01

The lattice thermal conductivity of silicon clathrate framework Si23 and two Zintl clathrates, [Si19P4] Cl4 and Na4[Al4Si19] , is investigated by using an iterative solution of the linearized Boltzmann transport equation in conjunction with ab initio lattice dynamical techniques. At 300 K, the lattice thermal conductivities for Si23, [Si19P4] Cl4 , and Na4[Al4Si19] were found to be 43 W/(m K), 25 W/(m K), and 2 W/(m K), respectively. In the case of Na4[Al4Si19] , the order-of-magnitude reduction in the lattice thermal conductivity was found to be mostly due to relaxation times and group velocities differing from Si23 and [Si19P4] Cl4 . The difference in the relaxation times and group velocities arises primarily due to the phonon spectrum at low frequencies, resulting eventually from the differences in the second-order interatomic force constants (IFCs). The obtained third-order IFCs were rather similar for all materials considered here. The present findings are similar to those obtained earlier for some skutterudites. The predicted lattice thermal conductivity of Na4[Al4Si19] is in line with the experimentally measured thermal conductivity of recently synthesized type-I Zintl clathrate Na8[Al8Si38] (polycrystalline samples).

A Method for Atomic Layer Deposition of Complex Oxide Thin Films

DTIC Science & Technology

2012-12-01

characterization. Fourth, the phase of the crystallized film was analyzed in detail to deter- mine behavior of the films post-annealing. XRD was used extensively for...Schneider. Stacking of ceramic in- verse opals with different lattice constants. Journal of the American Ceramic Society, 95(7):2226–2235, July 2012. [52

Visualizing the Entropy Change of a Thermal Reservoir

ERIC Educational Resources Information Center

Langbeheim, Elon; Safran, Samuel A.; Yerushalmi, Edit

2014-01-01

When a system exchanges energy with a constant-temperature environment, the entropy of the surroundings changes. A lattice model of a fluid thermal reservoir can provide a visualization of the microscopic changes that occur in the surroundings upon energy transfer from the system. This model can be used to clarify the consistency of phenomena such…

Inducing the Einstein action in QCD-like theories

NASA Astrophysics Data System (ADS)

Donoghue, John F.; Menezes, Gabriel

2018-03-01

We evaluate the induced value of Newton's constant which would arise in QCD. The ingredients are modern lattice results, perturbation theory and the operator product expansion. The resulting shift in the Planck mass is positive. A scaled-up version of such a theory may be part of a quantum field theory treatment of gravity.

Thermodynamic properties of α-uranium

NASA Astrophysics Data System (ADS)

Ren, Zhiyong; Wu, Jun; Ma, Rong; Hu, Guichao; Luo, Chao

2016-11-01

The lattice constants and equilibrium atomic volume of α-uranium were calculated by Density Functional Theory (DFT). The first principles calculation results of the lattice for α-uranium are in agreement with the experimental results well. The thermodynamic properties of α-uranium from 0 to 900 K and 0-100 GPa were calculated with the quasi-harmonic Debye model. Volume, bulk modulus, entropy, Debye temperature, thermal expansion coefficient and the heat capacity of α-uranium were calculated. The calculated results show that the bulk modulus and Debye temperature increase with the increasing pressure at a given temperature while decreasing with the increasing temperature at a given pressure. Volume, entropy, thermal expansion coefficient and the heat capacity decrease with the increasing pressure while increasing with the increasing temperature. The theoretical results of entropy, Debye temperature, thermal expansion coefficient and the heat capacity show good agreement with the general trends of the experimental values. The constant-volume heat capacity shows typical Debye T3 power-law behavior at low temperature limit and approaches to the classical asymptotic Dulong-Petit limit at high temperature limit.

An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library

NASA Astrophysics Data System (ADS)

Plata, Jose J.; Nath, Pinku; Usanmaz, Demet; Carrete, Jesús; Toher, Cormac; de Jong, Maarten; Asta, Mark; Fornari, Marco; Nardelli, Marco Buongiorno; Curtarolo, Stefano

2017-10-01

One of the most accurate approaches for calculating lattice thermal conductivity, , is solving the Boltzmann transport equation starting from third-order anharmonic force constants. In addition to the underlying approximations of ab-initio parameterization, two main challenges are associated with this path: high computational costs and lack of automation in the frameworks using this methodology, which affect the discovery rate of novel materials with ad-hoc properties. Here, the Automatic Anharmonic Phonon Library (AAPL) is presented. It efficiently computes interatomic force constants by making effective use of crystal symmetry analysis, it solves the Boltzmann transport equation to obtain , and allows a fully integrated operation with minimum user intervention, a rational addition to the current high-throughput accelerated materials development framework AFLOW. An "experiment vs. theory" study of the approach is shown, comparing accuracy and speed with respect to other available packages, and for materials characterized by strong electron localization and correlation. Combining AAPL with the pseudo-hybrid functional ACBN0 is possible to improve accuracy without increasing computational requirements.

First-principles study of the structural, electronic and thermal properties of CaLiF3

NASA Astrophysics Data System (ADS)

Chouit, N.; Amara Korba, S.; Slimani, M.; Meradji, H.; Ghemid, S.; Khenata, R.

2013-09-01

Density functional theory calculations have been performed to study the structural, electronic and optical properties of CaLiF3 cubic fluoroperovskite. Our calculations were carried out by means of the full-potential linearized augmented plane-wave method. The exchange-correlation potential is treated by the local density approximation and the generalized gradient approximation (GGA) (Perdew, Burke and Ernzerhof). Moreover, the alternative form of GGA proposed by Engel and Vosko is also used for band structure calculations. The calculated total energy versus volume allows us to obtain structural properties such as the lattice constant (a0), bulk modulus (B0) and pressure derivative of the bulk modulus (B'0 ). Band structure, density of states and band gap pressure coefficients are also given. Our calculations show that CaLiF3 has an indirect band gap (R-Γ). Following the quasi-harmonic Debye model, in which the phononic effects are considered, the temperature and pressure effects on the lattice constant, bulk modulus, thermal expansion coefficient, Debye temperature and heat capacities are calculated.

Ferroelectric and structural instability in double perovskites Me1+Bi3+Me3+Nb5+O6 (Me1+ = Na, K, Rb; Me3+ = Sc, Ga, In, Lu)

NASA Astrophysics Data System (ADS)

Zinenko, V. I.; Zamkova, N. G.; Zhandun, V. S.; Pavlovskii, M. S.

2012-06-01

Within the Gordon-Kim generalized model with regard to the polarizabilities of ions, the lattice constants, the high-frequency permittivity, the Born dynamic charges, and the vibration constants of the crystal lattice are calculated for cation-ordered double perovskites Me1+Bi3+Me3+Nb5+O6. The vibration spectra of all the compounds exhibit two types of instabilities: instability associated with the rotation of the oxygen octahedron and ferroelectric instability. Various combinations of distortions with respect to the rotation mode yield five energetically most favorable distorted phases. The symmetry and the energy characteristics of these phases are discussed. In four of the five phases, the distortions associated with the oxygen octahedron rotation lead to polar phases, thus allowing one to speak of improper ferroelectricity in these compounds. One phase turns out to be nonpolar; however, it contains unstable polar modes such that a displacement along the eigenvectors of these modes gives rise to polarization in the crystal.

Cation-anion interactions and polar structures in the solid state.

PubMed

Marvel, Michael R; Lesage, Julien; Baek, Jaewook; Halasyamani, P Shiv; Stern, Charlotte L; Poeppelmeier, Kenneth R

2007-11-14

Complicated structures where oxygen and fluorine are found together in one framework, where deviations from Pauling's second crystal rule (PSCR) are expected, often result in structures with important physical properties. The [NbOF5]2- anion and therefore all the individual Nb-O and Nb-F bonds are ordered in noncentrosymmetric KNaNbOF5 and centrosymmetric CsNaNbOF5. The Na/K- and Na/Cs-O/F interactions in these phases, in particular the expected deviations from PSCR and the bond valence model, reveal the essential role of the small potassium cations in the acentric packing of the [NbOF5]2- anion. KNaNbOF5 crystallizes in the orthorhombic and polar space group Pna21 (No. 33) with lattice constants a = 11.8653(11) A, b = 5.8826(6) A, c = 8.1258(8) A, and Z = 4, while CsNaNbOF5 crystallizes in the orthorhombic space group Pbcn (No. 60) with lattice constants a = 8.3155(7), b = 13.3176(11), c = 11.1314(9), and Z = 8.

Strain-induced phase variation and dielectric constant enhancement of epitaxial Gd{sub 2}O{sub 3}

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

Shekhter, P., E-mail: Pini@tx.technion.ac.il; Amouyal, Y.; Eizenberg, M.

2016-07-07

One of the approaches for realizing advanced high k insulators for metal oxide semiconductor field effect transistors based devices is the use of rare earth oxides. When these oxides are deposited as epitaxial thin films, they demonstrate dielectric properties that differ greatly from those that are known for bulk oxides. Using structural and spectroscopic techniques, as well as first-principles calculations, Gd{sub 2}O{sub 3} films deposited on Si (111) and Ge (111) were characterized. It was seen that the same 4 nm thick film, grown simultaneously on Ge and Si, presents an unstrained lattice on Ge while showing a metastable phase onmore » Si. This change from the cubic lattice to the distorted metastable phase is characterized by an increase in the dielectric constant of more than 30% and a change in band gap. The case in study shows that extreme structural changes can occur in ultra-thin epitaxial rare earth oxide films and modify their dielectric properties when the underlying substrate is altered.« less

Self-consistent phonon calculations of lattice dynamical properties in cubic SrTiO3 with first-principles anharmonic force constants

NASA Astrophysics Data System (ADS)

Tadano, Terumasa; Tsuneyuki, Shinji

2015-08-01

We present an ab initio framework to calculate anharmonic phonon frequency and phonon lifetime that is applicable to severely anharmonic systems. We employ self-consistent phonon (SCPH) theory with microscopic anharmonic force constants, which are extracted from density functional calculations using the least absolute shrinkage and selection operator technique. We apply the method to the high-temperature phase of SrTiO3 and obtain well-defined phonon quasiparticles that are free from imaginary frequencies. Here we show that the anharmonic phonon frequency of the antiferrodistortive mode depends significantly on the system size near the critical temperature of the cubic-to-tetragonal phase transition. By applying perturbation theory to the SCPH result, phonon lifetimes are calculated for cubic SrTiO3, which are then employed to predict lattice thermal conductivity using the Boltzmann transport equation within the relaxation-time approximation. The presented methodology is efficient and accurate, paving the way toward a reliable description of thermodynamic, dynamic, and transport properties of systems with severe anharmonicity, including thermoelectric, ferroelectric, and superconducting materials.

Transport lattice models of heat transport in skin with spatially heterogeneous, temperature-dependent perfusion.

PubMed

Gowrishankar, T R; Stewart, Donald A; Martin, Gregory T; Weaver, James C

2004-11-17

Investigation of bioheat transfer problems requires the evaluation of temporal and spatial distributions of temperature. This class of problems has been traditionally addressed using the Pennes bioheat equation. Transport of heat by conduction, and by temperature-dependent, spatially heterogeneous blood perfusion is modeled here using a transport lattice approach. We represent heat transport processes by using a lattice that represents the Pennes bioheat equation in perfused tissues, and diffusion in nonperfused regions. The three layer skin model has a nonperfused viable epidermis, and deeper regions of dermis and subcutaneous tissue with perfusion that is constant or temperature-dependent. Two cases are considered: (1) surface contact heating and (2) spatially distributed heating. The model is relevant to the prediction of the transient and steady state temperature rise for different methods of power deposition within the skin. Accumulated thermal damage is estimated by using an Arrhenius type rate equation at locations where viable tissue temperature exceeds 42 degrees C. Prediction of spatial temperature distributions is also illustrated with a two-dimensional model of skin created from a histological image. The transport lattice approach was validated by comparison with an analytical solution for a slab with homogeneous thermal properties and spatially distributed uniform sink held at constant temperatures at the ends. For typical transcutaneous blood gas sensing conditions the estimated damage is small, even with prolonged skin contact to a 45 degrees C surface. Spatial heterogeneity in skin thermal properties leads to a non-uniform temperature distribution during a 10 GHz electromagnetic field exposure. A realistic two-dimensional model of the skin shows that tissue heterogeneity does not lead to a significant local temperature increase when heated by a hot wire tip. The heat transport system model of the skin was solved by exploiting the mathematical analogy between local thermal models and local electrical (charge transport) models, thereby allowing robust, circuit simulation software to obtain solutions to Kirchhoff's laws for the system model. Transport lattices allow systematic introduction of realistic geometry and spatially heterogeneous heat transport mechanisms. Local representations for both simple, passive functions and more complex local models can be easily and intuitively included into the system model of a tissue.

Evaluating variability with atomistic simulations: the effect of potential and calculation methodology on the modeling of lattice and elastic constants

NASA Astrophysics Data System (ADS)

Hale, Lucas M.; Trautt, Zachary T.; Becker, Chandler A.

2018-07-01

Atomistic simulations using classical interatomic potentials are powerful investigative tools linking atomic structures to dynamic properties and behaviors. It is well known that different interatomic potentials produce different results, thus making it necessary to characterize potentials based on how they predict basic properties. Doing so makes it possible to compare existing interatomic models in order to select those best suited for specific use cases, and to identify any limitations of the models that may lead to unrealistic responses. While the methods for obtaining many of these properties are often thought of as simple calculations, there are many underlying aspects that can lead to variability in the reported property values. For instance, multiple methods may exist for computing the same property and values may be sensitive to certain simulation parameters. Here, we introduce a new high-throughput computational framework that encodes various simulation methodologies as Python calculation scripts. Three distinct methods for evaluating the lattice and elastic constants of bulk crystal structures are implemented and used to evaluate the properties across 120 interatomic potentials, 18 crystal prototypes, and all possible combinations of unique lattice site and elemental model pairings. Analysis of the results reveals which potentials and crystal prototypes are sensitive to the calculation methods and parameters, and it assists with the verification of potentials, methods, and molecular dynamics software. The results, calculation scripts, and computational infrastructure are self-contained and openly available to support researchers in performing meaningful simulations.

Flavor-singlet meson decay constants from Nf=2 +1 +1 twisted mass lattice QCD

NASA Astrophysics Data System (ADS)

Ottnad, Konstantin; Urbach, Carsten; ETM Collaboration

2018-03-01

We present an improved analysis of our lattice data for the η - η' system, including a correction of the relevant correlation functions for residual topological finite size effects and employing consistent chiral and continuum fits. From this analysis we update our physical results for the masses Mη=557 (11 )stat(03 )χ PT MeV and Mη'=911 (64 )stat(03 )χ PT MeV , as well as the mixing angle in the quark flavor basis ϕ =38.8 (2.2 )stat(2.4 )χPT ∘ in excellent agreement with other results from phenomenology. Similarly, we include an analysis for the decay constant parameters, leading to fl=125 (5 )stat(6 )χ PT MeV and fs=178 (4 )stat(1 )χ PT MeV . The second error reflects the uncertainty related to the chiral extrapolation. The data used for this study has been generated on gauge ensembles provided by the European Twisted Mass Collaboration with Nf=2 +1 +1 dynamical flavors of Wilson twisted mass fermions. These ensembles cover a range of pion masses from 220 MeV to 500 MeV and three values of the lattice spacing. Combining our data with a prediction from chiral perturbation theory, we give an estimate for the physical η , η'→γ γ decay widths and the singly-virtual η , η'→γ γ* transition form factors in the limit of large momentum transfer.

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.

Simultaneous X-ray and neutron diffraction Rietveld refinements of nanophase iron substituted hydroxyapatite

NASA Astrophysics Data System (ADS)

Kyriacou, Andreas

The effect of Fe substitution on the crystal structure of hydroxyapatite (HAp) is studied by applying simultaneous Rietveld refinements of powder x-ray and neutron diffraction patterns. Fe is one of the trace elements replacing Ca in HAp, which is the major mineral phase in bones and teeth. The morphology and magnetic properties of the Fe-HAp system are also studied by transmission electron microscopy and magnetization measurements. Samples of Ca(5-x)Fex(PO4)3OH with 0 ≤ x ≤ 0.3 were prepared. Single phase HAp was identified in x-ray diffraction patterns (XRD) of samples with x < 0.1 inferring that the solubility limits are less than 0.1. Hematite (alpha-Fe2O3) is identified as a secondary phase for higher Fe content. The refined parameters show that Fe is incorporated in the HAp structure by replacing Ca in the two crystallographic sites with a preference at the Ca2 site. This preference explains the small effect of the Fe substitution on the lattice constants of HAp. The overall decrease of the lattice constants is explained by the ionic size difference of Ca and Fe. The increasing trend of the a-lattice constant with x in the Fe substituted samples is attributed to a lattice relaxation caused by the substitution of the 4- and 6-fold Fe at the 7- and 9-fold Ca1 and Ca2 sites. This Ca local geometry reduction is indicated by a slight increase of the Ca1-O3 and Ca2-O1 bond lengths. Above the solubility limit x = 0.05, the Fe is partitioned in and out of the HAp structure with increasing nominal Fe content x. The excess Fe is oxidized to hematite. The TEM analysis and magnetic measurements support the results of the simultaneous Rietveld refinements. The TEM images show no significant effect on the morphology and size of the HAp particles upon Fe incorporation. The particles are either spheres or short rods of dimensions 20--60 nm. Hematite particles are imaged in the samples with x exceeding the solubility limit. These particles are spheres, about 15 nm in diameter and are more resistant to electron beam damage. Magnetic measurements reveal a transition of the diamagnetic pure HAp to paramagnetic Fe substituted HAp.

The elastic constants of San Carlos olivine to 17 GPa

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

Abramson, E.H.; Brown, J.M.; Slutsky, L.J.

1997-06-01

All elastic constants, the average bulk and shear moduli, and the lattice parameters of San Carlos olivine (Fo{sub 90}) (initial density 3.355gm/cm{sup 3}) have been determined to a pressure of 12 GPa at room temperature. Measurements of c{sub 11}, c{sub 33}, c{sub 13}, and c{sub 55} have been extended to 17 GPa. The pressure dependence of the adiabatic, isotropic (Hashin-Shtrikman bounds) bulk modulus, and shear modulus may be expressed as K{sub HS}=129.4+4.29P and by G{sub HS}=78+1.71P{minus}0.027P{sup 2}, where both the pressure and the moduli are in gigapascals. The isothermal compression of olivine is described by a bulk modulus given asmore » K{sub T}=126.3+4.28P. Elastic constants other than c{sub 55} can be adequately represented by a linear relationship in pressure. In the order (c{sub 11},c{sub 12},c{sub 13},c{sub 22},c{sub 23},c{sub 33},c{sub 44},c{sub 55},c{sub 66}) the 1 bar intercepts (gigapascal units) are (320.5, 68.1, 71.6, 196.5, 76.8, 233.5, 64.0, 77.0, 78.7). The first derivatives are (6.54, 3.86, 3.57, 5.38, 3.37, 5.51, 1.67, 1.81, 1.93). The second derivative for c{sub 55} is {minus}0.070GPa{sup {minus}1}. Incompressibilities for the three axes may also be expressed as linear relationships with pressure. In the order of {bold a, b}, and {bold c} axes the intercepts in gigapascals are (547.8, 285.8, 381.8) and the first derivatives are (20.1, 12.3, 14.0).{copyright} 1997 American Geophysical Union« less

Comparing methods for modelling spreading cell fronts.

PubMed

Markham, Deborah C; Simpson, Matthew J; Maini, Philip K; Gaffney, Eamonn A; Baker, Ruth E

2014-07-21

Spreading cell fronts play an essential role in many physiological processes. Classically, models of this process are based on the Fisher-Kolmogorov equation; however, such continuum representations are not always suitable as they do not explicitly represent behaviour at the level of individual cells. Additionally, many models examine only the large time asymptotic behaviour, where a travelling wave front with a constant speed has been established. Many experiments, such as a scratch assay, never display this asymptotic behaviour, and in these cases the transient behaviour must be taken into account. We examine the transient and the asymptotic behaviour of moving cell fronts using techniques that go beyond the continuum approximation via a volume-excluding birth-migration process on a regular one-dimensional lattice. We approximate the averaged discrete results using three methods: (i) mean-field, (ii) pair-wise, and (iii) one-hole approximations. We discuss the performance of these methods, in comparison to the averaged discrete results, for a range of parameter space, examining both the transient and asymptotic behaviours. The one-hole approximation, based on techniques from statistical physics, is not capable of predicting transient behaviour but provides excellent agreement with the asymptotic behaviour of the averaged discrete results, provided that cells are proliferating fast enough relative to their rate of migration. The mean-field and pair-wise approximations give indistinguishable asymptotic results, which agree with the averaged discrete results when cells are migrating much more rapidly than they are proliferating. The pair-wise approximation performs better in the transient region than does the mean-field, despite having the same asymptotic behaviour. Our results show that each approximation only works in specific situations, thus we must be careful to use a suitable approximation for a given system, otherwise inaccurate predictions could be made. Copyright © 2014 Elsevier Ltd. All rights reserved.

Elastic constants of random solid solutions by SQS and CPA approaches: the case of fcc Ti-Al.

PubMed

Tian, Li-Yun; Hu, Qing-Miao; Yang, Rui; Zhao, Jijun; Johansson, Börje; Vitos, Levente

2015-08-12

Special quasi-random structure (SQS) and coherent potential approximation (CPA) are techniques widely employed in the first-principles calculations of random alloys. Here we scrutinize these approaches by focusing on the local lattice distortion (LLD) and the crystal symmetry effects. We compare the elastic parameters obtained from SQS and CPA calculations, taking the random face-centered cubic (fcc) Ti(1-x)Al(x) (0 ≤ x ≤ 1) alloy as an example of systems with components showing different electronic structures and bonding characteristics. For the CPA and SQS calculations, we employ the Exact Muffin-Tin Orbitals (EMTO) method and the pseudopotential method as implemented in the Vienna Ab initio Simulation Package (VASP), respectively. We show that the predicted trends of the VASP-SQS and EMTO-CPA parameters against composition are in good agreement with each other. The energy associated with the LLD increases with x up to x = 0.625 ~ 0.750 and drops drastically thereafter. The influence of the LLD on the lattice constants and C12 elastic constant is negligible. C11 and C44 decrease after atomic relaxation for alloys with large LLD, however, the trends of C11 and C44 are not significantly affected. In general, the uncertainties in the elastic parameters associated with the symmetry lowering turn out to be superior to the differences between the two techniques including the effect of LLD.

Synthesis of amphipathic block copolymers based on polyisobutylene and polyoxyethylene and their application in emulsion polymerization

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

Sar, B.

1992-12-31

Polymer colloids stabilized by polymeric surfactants are of great interest both commercially and academically. It has been found that these materials enhance latex stabilization in a number of applications. The polymeric surfactants are amphipathic block and graft copolymers containing both hydrophilic and hydrophobic moieties. The current study involved the synthesis of a series of amphipathic triblock copolymers, polyisobutylene-block-polyoxyethylene-block-polyisobutylene (PIB-b-POE-b-PIB), for use in the emulsion polymerization of styrene (STY), methyl methacrylate (MMA), and vinyl acetate (VAc). The stabilizing effectiveness of these triblock copolymers was studied as a function of their blocklength. When the molecular weight of the POE center block wasmore » changed from M{sub n} = 2,000 to 20,000 g/mole, stable lattices were obtained in emulsion polymerization with MMA, STY, and VAc as the monomers. In all cases, the polymerization rates remained constant, while the number of particles/volume decreased with increasing POE chain length. When the molecular weight of the PIB end blocks was changed from M{sub n} = 400 to 2,600 g/mole keeping the molecular weight of the POE center block constant at M{sub n} = 20,000 g/mole, the poly(methyl methacrylate) and poly(vinyl acetate) lattices exhibited similar behavior, i.e., the number of particles and particle sizes remained the same, but the rate of polymerization reached a maximum at 87 wt% POE content. In the case of poly(styrene) both the rate of polymerization and the number of particles remained constant. The emulsion polymerization of other monomers such as butadiene, acrylonitrile, methyl acrylate, ethyl acrylate, and butyl acrylate was carried out by using one triblock copolymer, i.e., PIB(400)-b-POE (8,000)-b-PIB-(400). Stable lattices were also formed in all cases.« less

Optics Corrections with LOCO in the Fermilab Booster

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

Tan, Cheng-Yang; Prost, Lionel; Seiya, Kiyomi

2016-06-01

The optics of the Fermilab Booster has been corrected with LOCO (Linear Optics from Closed Orbits). However, the first corrections did not show any improvement in capture efficiency at injection. A detailed analysis of the results showed that the problem lay in the MADX optics file. Both the quadrupole and chromatic strengths were originally set as constants independent of beam energy. However, careful comparison between the measured and calculated tunes and chromatcity show that these strengths are energy dependent. After the MADX model was modified with these new energy dependent strengths, the LOCO corrected lattice has been applied to Booster.more » The effect of the corrected lattice will be discussed here.« less

Femtosecond ultrasonic spectroscopy using a piezoelectric nanolayer: Hypersound attenuation in vitreous silica films

NASA Astrophysics Data System (ADS)

Wen, Yu-Chieh; Guol, Shi-Hao; Chen, Hung-Pin; Sheu, Jinn-Kong; Sun, Chi-Kuang

2011-08-01

We report ultra-broadband ultrasonic spectroscopy with an impedance-matched piezoelectric nanolayer, which enables optical generation and detection of a 730-fs acoustic pulse (the width of ten lattice constants). The bandwidth improvement facilitates THz laser ultrasonics to bridge the spectral gap between inelastic light and x-ray scatterings (0.1-1 THz) in the studies of lattice dynamics. As a demonstration, this method is applied to measure sound attenuation α in a vitreous SiO2 thin film. Our results extend the existing low-frequency data obtained by ultrasonic-based and light scattering methods and also show a α∝ f2 behavior for frequencies f up to 650 GHz.

Study of electronic and magnetic properties of h-BN on Ni surfaces: A DFT approach

NASA Astrophysics Data System (ADS)

Sahoo, M. R.; Sahu, S.; Kushwaha, A. K.; Nayak, S.

2018-04-01

Hexagonal boron nitride (h-BN) is a promising material for implementation in spintronics due to large band gap, low spin-orbit coupling, and a small lattice mismatch to graphene and close-packedsurfaces of fcc-Ni(111). Electronic and magnetic properties of single layer hexagonal Boron Nitride (h-BN) on Ni (111) surface have been studied with density functional calculation. Since lattice constants of nickel surfaces are very close to that of h-BN, nickel acts as a good substrate. We found that the interaction between 2Pz - 3dz2 orbitals leads to change in electronic band structure as well as density of states which results spin polarization in h-BN.

Superconductivity of ternary silicide with the AlB(2)-type structure Sr(Ga(0.37),Si(0.63))(2).

PubMed

Imai, M; Abe, E; Ye, J; Nishida, K; Kimura, T; Honma, K; Abe, H; Kitazawa, H

2001-08-13

A ternary silicide Sr(Ga(0.37),Si(0.63))(2) was synthesized by a floating zone method. Electron diffraction and powder x-ray diffraction measurements indicate that the silicide has the AlB(2)-type structure with the lattice constants of a = 4.1427(6) A and c = 4.7998(9) A, where Si and Ga atoms are arranged in a chemically disordered honeycomb lattice and Sr atoms are inercalated between them. The silicide is isostructural with the high-temperature superconductor MgB(2) reported recently. Electrical resistivity and dc magnetization measurements revealed that it is a type-II superconductor with onset temperature of 3.5 K.

Low-dimensional ordering and fluctuations in methanol-{beta}-hydroquinone clathrate studied by x-ray and neutron diffraction

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

Rheinstaedter, Maikel C.; Enderle, Mechthild; Kloepperpieper, Axel

2005-01-01

Methanol-{beta}-hydroquinone clathrate has been established as a model system for dielectric ordering and fluctuations and is conceptually close to magnetic spin systems. In x-ray and neutron diffraction experiments, we investigated the ordered structure, the one-dimensional (1D) and the three-dimensional critical scattering in the paraelectric phase, and the temperature dependence of the lattice constants. Our results can be explained by microscopic models of the methanol pseudospin in the hydroquinone cage network, in consistency with previous dielectric investigations. A coupling of the 1D fluctuations to local strains leads to an anomalous temperature dependence of the 1D lattice parameter in the paraelectric regime.

X-ray diffraction characterization of epitaxial CVD diamond films with natural and isotopically modified compositions

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

Prokhorov, I. A., E-mail: igor.prokhorov@mail.ru; Voloshin, A. E.; Ralchenko, V. G.

2016-11-15

Comparative investigations of homoepitaxial diamond films with natural and modified isotopic compositions, grown by chemical vapor deposition (CVD) on type-Ib diamond substrates, are carried out using double-crystal X-ray diffractometry and topography. The lattice mismatch between the substrate and film is precisely measured. A decrease in the lattice constant on the order of (Δa/a){sub relax} ∼ (1.1–1.2) × 10{sup –4} is recorded in isotopically modified {sup 13}C (99.96%) films. The critical thicknesses of pseudomorphic diamond films is calculated. A significant increase in the dislocation density due to the elastic stress relaxation is revealed by X-ray topography.

Microstructural characterization of a Zr-Ti-Ni-Mn-V-Cr based AB 2-type battery alloy

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

Shi, Zhan

1999-01-01

Transmission Electron Microscopy (TEM), combined with X-ray Diffraction (XRD) and Scanning Electron Microscopy (SEM) was employed to investigate a proprietary and multicomponent AB 2 type Nickel-Metal Hydride (Ni-MH) battery alloy. This material was prepared by High Pressure Gas Atomization (HPGA) and examined in both the as-atomized and heat treated condition. TEM examination showed a heavily faulted dendritic growth structure in as-atomized powder. Selected Area Diffraction (SAD) showed that this region consisted of both a cubic C15 structure with lattice constant a=7.03 and a hexagonal C14 structure with lattice parameter a=4.97 Å, c=8.11 Å. The Orientation Relationship (OR) between the C14 and C15 structures was determined to be (111)[1more » $$\\bar{1}$$0] C15//(0001)[11$$\\bar{2}$$0] C14. An interdendritic phase possessing the C14 structure was also seen. There was also a very fine grain region consisting of the C14 structure. Upon heat treatment, the faulted structure became more defined and appeared as intercalation layers within the grains. Spherical particles rich in Zr and Ni appeared scattered at the grain boundaries instead of the C14 interdendritic phase. The polycrystalline region also changed to a mixture of C14 and C15 structures. These results as well as phase stability of the C15 and C14 structures based on a consideration of atomic size factor and the average electron concentration are discussed.« less

Heterogeneous Electrocatalyst of Palladium-Cobalt-Phosphorus on Carbon Support for Oxygen Reduction Reaction in High Temperature Proton Exchange Membrane Fuel Cells.

PubMed

You, Dae Jong; Pak, Chanho; Jin, Seon-Ah; Lee, Kang Hee; Kwon, Kyungjung; Choi, Kyoung Hwan; Heo, Pil Won; Jang, Hongchul; Kim, Jun Young; Kim, Ji Man

2016-05-01

Palladium-cobalt-phosphorus (PdCoP) catalysts supported on carbon (Ketjen Black) were investigated as a cathode catalyst for oxygen reduction reaction (ORR) in high temperature proton exchange membrane fuel cells (HT-PEMFCs). The PdCoP catalyst was synthesized via a modified polyol process in teflon-sealed reactor by microwave-heating. From X-ray diffraction and transmission electron microscopic analysis, the PdCoP catalyst exhibits a face-centered cubic structure, similar to palladium (Pd), which is attributed to form a good solid solution of Co atoms and P atoms in the Pd lattice. The PdCoP nanoparticles with average diameter of 2.3 nm were uniformly distributed on the carbon support. The electrochemical surface area (ECSA) and ORR activity of PdP, PdCo and PdCoP catalysts were measured using a rotating disk electrode technique with cyclic voltammetry and the linear sweep method. The PdCoP catalysts showed the highest performances for ECSA and ORR, which might be attributed both to formation of small nanoparticle by phosphorus atom and to change in lattice constant of Pd by cobalt atom. Furthermore, The HT-PEMFCs single cell performance employing PdCoP catalyst exhibited an enhanced cell performance compared to a single cell using the PdP and PdCo catalysts. This result indicates the importance of electric and geometric control of Pd alloy nanoparticles that can improve the catalytic activity. This synergistic combination of Co and P with Pd could provide the direction of development of non-Pt catalyst for fuel cell system.

Systematic evaluation of a 171Yb optical clock by synchronous comparison between two lattice systems.

PubMed

Gao, Qi; Zhou, Min; Han, Chengyin; Li, Shangyan; Zhang, Shuang; Yao, Yuan; Li, Bo; Qiao, Hao; Ai, Di; Lou, Ge; Zhang, Mengya; Jiang, Yanyi; Bi, Zhiyi; Ma, Longsheng; Xu, Xinye

2018-05-22

Optical clocks are the most precise measurement devices. Here we experimentally characterize one such clock based on the 1 S 0 - 3 P 0 transition of neutral 171 Yb atoms confined in an optical lattice. Given that the systematic evaluation using an interleaved stabilization scheme is unable to avoid noise from the clock laser, synchronous comparisons against a second 171 Yb lattice system were implemented to accelerate the evaluation. The fractional instability of one clock falls below 4 × 10 -17 after an averaging over a time of 5,000 seconds. The systematic frequency shifts were corrected with a total uncertainty of 1.7 × 10 -16 . The lattice polarizability shift currently contributes the largest source. This work paves the way to measuring the absolute clock transition frequency relative to the primary Cs standard or against the International System of Units (SI) second.

Isospin splittings in the light-baryon octet from lattice QCD and QED.

PubMed

Borsanyi, Sz; Dürr, S; Fodor, Z; Frison, J; Hoelbling, C; Katz, S D; Krieg, S; Kurth, Th; Lellouch, L; Lippert, Th; Portelli, A; Ramos, A; Sastre, A; Szabo, K

2013-12-20

While electromagnetic and up-down quark mass difference effects on octet baryon masses are very small, they have important consequences. The stability of the hydrogen atom against beta decay is a prominent example. Here, we include these effects by adding them to valence quarks in a lattice QCD calculation based on Nf=2+1 simulations with five lattice spacings down to 0.054 fm, lattice sizes up to 6 fm, and average up-down quark masses all the way down to their physical value. This allows us to gain control over all systematic errors, except for the one associated with neglecting electromagnetism in the sea. We compute the octet baryon isomultiplet mass splittings, as well as the individual contributions from electromagnetism and the up-down quark mass difference. Our results for the total splittings are in good agreement with experiment.

Isospin Splittings in the Light-Baryon Octet from Lattice QCD and QED

NASA Astrophysics Data System (ADS)

Borsanyi, Sz.; Dürr, S.; Fodor, Z.; Frison, J.; Hoelbling, C.; Katz, S. D.; Krieg, S.; Kurth, Th.; Lellouch, L.; Lippert, Th.; Portelli, A.; Ramos, A.; Sastre, A.; Szabo, K.; Budapest-Marseille-Wuppertal Collaboration

2013-12-01

While electromagnetic and up-down quark mass difference effects on octet baryon masses are very small, they have important consequences. The stability of the hydrogen atom against beta decay is a prominent example. Here, we include these effects by adding them to valence quarks in a lattice QCD calculation based on Nf=2+1 simulations with five lattice spacings down to 0.054 fm, lattice sizes up to 6 fm, and average up-down quark masses all the way down to their physical value. This allows us to gain control over all systematic errors, except for the one associated with neglecting electromagnetism in the sea. We compute the octet baryon isomultiplet mass splittings, as well as the individual contributions from electromagnetism and the up-down quark mass difference. Our results for the total splittings are in good agreement with experiment.

Quantum phases of dipolar rotors on two-dimensional lattices

NASA Astrophysics Data System (ADS)

Abolins, B. P.; Zillich, R. E.; Whaley, K. B.

2018-03-01

The quantum phase transitions of dipoles confined to the vertices of two-dimensional lattices of square and triangular geometry is studied using path integral ground state quantum Monte Carlo. We analyze the phase diagram as a function of the strength of both the dipolar interaction and a transverse electric field. The study reveals the existence of a class of orientational phases of quantum dipolar rotors whose properties are determined by the ratios between the strength of the anisotropic dipole-dipole interaction, the strength of the applied transverse field, and the rotational constant. For the triangular lattice, the generic orientationally disordered phase found at zero and weak values of both dipolar interaction strength and applied field is found to show a transition to a phase characterized by net polarization in the lattice plane as the strength of the dipole-dipole interaction is increased, independent of the strength of the applied transverse field, in addition to the expected transition to a transverse polarized phase as the electric field strength increases. The square lattice is also found to exhibit a transition from a disordered phase to an ordered phase as the dipole-dipole interaction strength is increased, as well as the expected transition to a transverse polarized phase as the electric field strength increases. In contrast to the situation with a triangular lattice, on square lattices, the ordered phase at high dipole-dipole interaction strength possesses a striped ordering. The properties of these quantum dipolar rotor phases are dominated by the anisotropy of the interaction and provide useful models for developing quantum phases beyond the well-known paradigms of spin Hamiltonian models, implementing in particular a novel physical realization of a quantum rotor-like Hamiltonian that possesses an anisotropic long range interaction.

Band warping, band non-parabolicity, and Dirac points in electronic and lattice structures

NASA Astrophysics Data System (ADS)

Resca, Lorenzo; Mecholsky, Nicholas A.; Pegg, Ian L.

2017-10-01

We illustrate at a fundamental level the physical and mathematical origins of band warping and band non-parabolicity in electronic and vibrational structures. We point out a robust presence of pairs of topologically induced Dirac points in a primitive-rectangular lattice using a p-type tight-binding approximation. We analyze two-dimensional primitive-rectangular and square Bravais lattices with implications that are expected to generalize to more complex structures. Band warping is shown to arise at the onset of a singular transition to a crystal lattice with a larger symmetry group, which allows the possibility of irreducible representations of higher dimensions, hence band degeneracy, at special symmetry points in reciprocal space. Band warping is incompatible with a multi-dimensional Taylor series expansion, whereas band non-parabolicities are associated with multi-dimensional Taylor series expansions to all orders. Still band non-parabolicities may merge into band warping at the onset of a larger symmetry group. Remarkably, while still maintaining a clear connection with that merging, band non-parabolicities may produce pairs of conical intersections at relatively low-symmetry points. Apparently, such conical intersections are robustly maintained by global topology requirements, rather than any local symmetry protection. For two p-type tight-binding bands, we find such pairs of conical intersections drifting along the edges of restricted Brillouin zones of primitive-rectangular Bravais lattices as lattice constants vary relatively to each other, until these conical intersections merge into degenerate warped bands at high-symmetry points at the onset of a square lattice. The conical intersections that we found appear to have similar topological characteristics as Dirac points extensively studied in graphene and other topological insulators, even though our conical intersections have none of the symmetry complexity and protection afforded by the latter more complex structures.

Large lattice mismatch effects on the epitaxial growth and magnetic properties of FePt films

NASA Astrophysics Data System (ADS)

Deng, Jinyu; Dong, Kaifeng; Yang, Ping; Peng, Yingguo; Ju, Ganping; Hu, Jiangfeng; Chow, Gan Moog; Chen, Jingsheng

2018-01-01

Heteroepitaxial film growth is crucial for magnetic and electronic devices. In this work, we reported the effects of the large lattice mismatch and film thickness on the epitaxial growth and magnetic properties of FePt films on ZrxTi1-xN (0 0 1) intermediate layer. FePt films with different thickness were deposited on ZrTiN intermediate layers with various doping concentration of TiN in ZrN. The increase in doping concentration of TiN caused a decrease in the lattice parameters of ZrTiN intermediate layer. It was found that (0 0 1) epitaxy of FePt 10 nm films was only achieved on ZrTiN intermediate layer when the TiN composition was ≥25 vol%, while (0 0 1) texture of 5 nm films was achieved on ZrTiN intermediate layer with a minimum of 50 vol% TiN composition. The in-plane lattice constants of FePt and Zr0.70Ti0.30N (25 vol% TiN) were 3.870 Å and 4.476 Å, respectively, which resulted in a lattice mismatch as large as 15.7%. These large lattice mismatch heterostructures adopted 7/6 domain matching epitaxy. The magneto-crystalline anisotropy of FePt films was improved with the increase in lattice mismatch. Intrinsic magnetic properties were extrapolated for FePt (30 nm)/Zr0.70Ti0.30N (30 nm)/TaN (30 nm)/MgO, and the Ms(0 K) and K1(0 K) were 1042 emu/cc and 5.10 × 107 erg/cc, respectively, which is comparable to that of bulk L10 FePt.

Femtosecond optical reflectivity measurements of lattice-mediated spin repulsions in photoexcited LaCoO3 thin films

NASA Astrophysics Data System (ADS)

Bielecki, J.; Rata, A. D.; Börjesson, L.

2014-01-01

We present results on the temperature dependence of ultrafast electron and lattice dynamics, measured with pump-probe transient reflectivity experiments, of an epitaxially grown LaCoO3 thin film under tensile strain. Probing spin-polarized transitions into the antibonding eg band provides a measure of the low-spin fraction, both as a function of temperature and time after photoexcitation. It is observed that femtosecond laser pulses destabilize the constant low-spin fraction (˜63%-64%) in equilibrium into a thermally activated state, driven by a subpicosecond change in spin gap Δ. From the time evolution of the low-spin fraction, it is possible to disentangle the thermal and lattice contributions to the spin state. A lattice mediated spin repulsion, identified as the governing factor determining the equilibrium spin state in thin-film LaCoO3, is observed. These results suggests that time-resolved spectroscopy is a sensitive probe of the spin state in LaCoO3 thin films, with the potential to bring forward quantitative insight into the complicated interplay between structure and spin state in LaCoO3.

Generalization of Equivalent Crystal Theory to Include Angular Dependence

NASA Technical Reports Server (NTRS)

Ferrante, John; Zypman, Fredy R.

2004-01-01

In the original Equivalent Crystal Theory, each atomic site in the real crystal is assigned an equivalent lattice constant, in general different from the ground state one. This parameter corresponds to a local compression or expansion of the lattice. The basic method considers these volumetric transformations and, in addition, introduces the possibility that the reference lattice is anisotropically distorted. These distortions however, were introduced ad-hoc. In this work, we generalize the original Equivalent Crystal Theory by systematically introducing site-dependent directional distortions of the lattice, whose corresponding distortions account for the dependence of the energy on anisotropic local density variations. This is done in the spirit of the original framework, but including a gradient term in the density. This approach is introduced to correct a deficiency in the original Equivalent Crystal Theory and other semiempirical methods in quantitatively obtaining the correct ratios of the surface energies of low index planes of cubic metals (100), (110), and (111). We develop here the basic framework, and apply it to the calculation of Fe (110) and Fe (111) surface energy formation. The results, compared with first principles calculations, show an improvement over previous semiempirical approaches.

Structure resonances due to space charge in periodic focusing channels

NASA Astrophysics Data System (ADS)

Li, Chao; Jameson, R. A.

2018-02-01

The Vlasov-Poisson model is one of the most effective methods to study the space charge dominated beam evolution self-consistently in a periodic focusing channel. Since the approach to get the solution with this model is not trivial, previous studies are limited in degenerated conditions, either in smoothed channel (constant focusing) [I. Hofmann, Phys. Rev. E 57, 4713 (1998)] or in alternating gradient focusing channel with equal initial beam emittance condition in the degrees of freedom [I. Hofmann et al., Part. Accel. 13, 145 (1983); Chao Li et al., THOBA02, IPAC2016]. To establish a basis, we intentionally limit this article to the study of the pure transverse periodic focusing lattice with arbitrary initial beam condition, and the same lattice structure in both degrees of freedom, but with possibility of different focusing strengths. This will show the extension of the existing work. The full Hamiltonian is invoked for a pure transverse focusing lattice in various initial beam conditions, revealing different mode structure and additional modes beyond those of the degenerated cases. Application of the extended method to realistic lattices (including longitudinal accelerating elements) and further details will then reveal many new insights, and will be presented in later work.

Spectroscopy of SU(4) composite Higgs theory with two distinct fermion representations

NASA Astrophysics Data System (ADS)

Ayyar, Venkitesh; DeGrand, Thomas; Golterman, Maarten; Hackett, Daniel C.; Jay, William I.; Neil, Ethan T.; Shamir, Yigal; Svetitsky, Benjamin

2018-04-01

We have simulated the SU(4) lattice gauge theory coupled to dynamical fermions in the fundamental and two-index antisymmetric (sextet) representations simultaneously. Such theories arise naturally in the context of composite Higgs models that include a partially composite top quark. We describe the low-lying meson spectrum of the theory and fit the pseudoscalar masses and decay constants to chiral perturbation theory. We infer as well the mass and decay constant of the Goldstone boson corresponding to the nonanomalous U(1) symmetry of the model. Our results are broadly consistent with large-Nc scaling and vector-meson dominance.

High-pressure study of layered nitride superconductors

NASA Astrophysics Data System (ADS)

Taguchi, Y.; Hisakabe, M.; Ohishi, Y.; Yamanaka, S.; Iwasa, Y.

2004-09-01

Pressure dependence of critical temperature, lattice constant, and phonon frequency has been investigated for layered nitride superconductors, ZrNCl0.7 and Li0.5(THF)yHfNCl . The analysis of the data in terms of MacMillan’s theory indicated that the relevant phonon frequencies are low ( ≈50 and 100cm-1 , respectively), and that the electron-phonon coupling constant λ is larger than 3 in both compounds in sharp contrast with previous experimental and theoretical results. This result may suggest a possibility that other bosonic excitation than phonon additionally contributes to the pairing interaction in these materials.

High pressure study on layered nitride superconductors

NASA Astrophysics Data System (ADS)

Taguchi, Y.; Hisakabe, M.; Ohishi, Y.; Yamanaka, S.; Iwasa, Y.

2004-03-01

Pressure dependence of critical temperature, lattice constant, and phonon frequency has been investigated for layered nitride superconductors, Li_0.5(THF)_yHfNCl and ZrNCl_0.7. The data have been analyzed in terms of MacMillan's theory, and electron-phonon coupling constant λ (=1.3), Coulomb pseudopotential μ^* (=0.31), and relevant phonon frequency (=630 cm-1) have been extracted. The obtained value of λ exceeds 1 in contrast with previous experimental and theoretical results. The present result indicates that, if the superconductivity is within a MacMillan scheme, it is mediated by high frequency phonons in a strong coupling regime.

Effective constitutive relations for large repetitive frame-like structures

NASA Technical Reports Server (NTRS)

Nayfeh, A. H.; Hefzy, M. S.

1981-01-01

Effective mechanical properties for large repetitive framelike structures are derived using combinations of strength of material and orthogonal transformation techniques. Symmetry considerations are used in order to identify independent property constants. The actual values of these constants are constructed according to a building block format which is carried out in the three consecutive steps: (1) all basic planar lattices are identified; (2) effective continuum properties are derived for each of these planar basic grids using matrix structural analysis methods; and (3) orthogonal transformations are used to determine the contribution of each basic set to the overall effective continuum properties of the structure.

Lattice anharmonicity, phonon dispersion, and thermal conductivity of PbTe studied by the phonon quasiparticle approach

NASA Astrophysics Data System (ADS)

Lu, Yong; Sun, Tao; Zhang, Dong-Bo

2018-05-01

We investigated the vibrational property of lead telluride (PbTe) with a focus on lattice anharmonicity at moderate temperatures (300

Anisotropic 2H-nuclear magnetic resonance spin-lattice relaxation in cerebroside- and phospholipid-cholesterol bilayer membranes.

PubMed

Siminovitch, D J; Ruocco, M J; Olejniczak, E T; Das Gupta, S K; Griffin, R G

1988-09-01

The axially symmetric powder pattern 2H-nuclear magnetic resonance (NMR) lineshapes observed in the liquid crystalline phase of pure lipid or lipid/cholesterol bilayers are essentially invariant to temperature, or, equivalently, to variations in the correlation times characterizing C-2H bond reorientations. In either of these melted phases, where correlation times for C-2H bond motions are shorter than 10(-7) s, information on the molecular dynamics of the saturated hydrocarbon chain would be difficult to obtain using lineshape analyses alone, and one must resort to other methods, such as the measurement of 2H spin-lattice relaxation rates, in order to obtain dynamic information. In pure lipid bilayers, the full power of the spin-lattice relaxation technique has yet to be realized, since an important piece of information, namely the orientation dependence of the 2H spin-lattice relaxation rates is usually lost due to orientational averaging of T1 by rapid lateral diffusion. Under more favorable circumstances, such as those encountered in the lipid/cholesterol mixtures of this study, the effects of orientational averaging by lateral diffusion are nullified, due to either a marked reduction (by at least an order of magnitude) in the diffusion rate, or a marked increase in the radii of curvature of the liposomes. In either case, the angular dependence of 2H spin-lattice relaxation is accessible to experimental study, and can be used to test models of molecular dynamics in these systems. Simulations of the partially recovered lineshapes indicate that the observed T1 anisotropies are consistent with large amplitude molecular reorientation of the C-2H bond among a finite number of sites. Furthermore, from the observed orientation dependence of the 2H spin-lattice relaxation rates, we conclude that order director fluctuations cannot provide the dominant relaxation pathway for acyl chain deuterons.

Optical characteristics of Tl0.995Cu0.005InS2 single crystals

NASA Astrophysics Data System (ADS)

El-Nahass, M. M.; Ali, H. A. M.; Abu-Samaha, F. S. H.

2013-04-01

Optical properties of Tl0.995Cu0.005InS2 single crystals were studied using transmittance and reflectance measurements in the spectral wavelength range of 300-2500 nm. The optical constants (n and k) were calculated at room temperature. The analysis of the spectral behavior of the absorption coefficient in the absorption region revealed indirect transition. The refractive index dispersion data were analyzed in terms of the single oscillator model. Dispersion parameters such as the single oscillator energy (Eo), the dispersion energy (Ed), the high frequency dielectric constant (ε∞), the lattice dielectric constant (εL) and the ratio of free charge carrier concentration to the effective mass (N/m*) were estimated. The third order nonlinear susceptibility (χ(3)) was calculated according to the generalized Miller's rule. Also, the real and imaginary parts of the complex dielectric constant were determined.

Effect of crystal structure on strontium titanate thin films and their dielectric properties

NASA Astrophysics Data System (ADS)

Kampangkeaw, Satreerat

Strontium titanate (SrTiO3 or STO) has application in radio and microwave-frequency tunable capacitor devices particularly at low temperatures due to its high dielectric constant, low loss and the electric field tunability of its dielectric constant. The main goal of improving the performance in these devices is to increase the tunability and decrease the dielectric loss at the same time, especially at microwave frequencies. Thin films of STO however, show dramatic differences compared to the bulk. The dielectric constant of bulk STO increases nonlinearly from 300 at room temperature to 30000 at 4 K and the loss range is 10-3--10 -4. On the other hand. STO thin films, while showing a dielectric constant close to 300 at room temperature, typically reach a maximum between 1000 and 10000 in the 30 K to 100 K range before decreasing, and the high-loss range is 10-2--10-3. We have grown strontium titanate thin films using a pulsed laser deposition technique on substrates selected to have a small lattice mismatch between the film and substrate. Neodymium gallate (NdGaO3 or NGO) and lanthanum aluminate (LaAlO3 or LAO) substrates were good candidates due to only 1--2% mismatching. Film capacitor devices were fabricated with 25 micron gap separation. 1.5 mm total gap length and an overall 1 x 2 mm dimension using standard lithography and gold metal evaporative techniques. Their nonlinear dielectric constant and loss tangent were measured at low frequencies and also at 2 GHz, and from room temperature down to 4 K. The resulting films show significant variations of dielectric properties with position on the substrates with respect to the deposition plume axis. In the presence of DC electric fields up to +/-4 V/mum, STO films show improved dielectric tunability and low loss in regions far from the plume axis. We found that the films grown on NCO have lower dielectric loss than those on LAO due to a closer match of the NCO lattice to that of STO. We investigated the possible causes that make dielectric behavior in STO thin films different from the bulk. We characterized such film structures as lattice parameters, out-of-plane grain size, in-plane grain size, thickness, roughness, strains, and defects using ellipsometry, atomic force microscopy, and a high-resolution X-ray diffractometry. In plane grain size and percentage of defects were found to play a major role on the dielectric performance of the films.

Monte Carlo Simulations of the Kinetics of Protein Adsorption

NASA Astrophysics Data System (ADS)

Zhdanov, V. P.; Kasemo, B.

The past decade has been characterized by rapid progress in Monte Carlo simulations of protein folding in a solution. This review summarizes the main results obtained in the field, as a background to the major topic, namely corresponding advances in simulations of protein adsorption kinetics at solid-liquid interfaces. The latter occur via diffusion in the liquid towards the interface followed by actual adsorption, and subsequent irreversible conformational changes, resulting in more or less pronounced denaturation of the native protein structure. The conventional kinetic models describing these steps are based on the assumption that the denaturation transitions obey the first-order law with a single value of the denaturation rate constant kr. The validity of this assumption has been studied in recent lattice Monte Carlo simulations of denaturation of model protein-like molecules with different types of the monomer-monomer interactions. The results obtained indicate that, due to trapping in metastable states, (i) the transition of a molecule to the denatured state is usually nonexponential in time, i.e. it does not obey the first-order law, and (ii) the denaturation transitions of an ensemble of different molecules are characterized by different time scales, i.e. the denaturation process cannot be described by a single rate constant kr. One should, rather, introduce a distribution of values of this rate constant (physically, different values of kr reflect the fact that the transitions to the altered state occurs via different metastable states). The phenomenological kinetics of irreversible adsorption of proteins with and without a distribution of the denaturation rate constant values have been calculated in the limits where protein diffusion in the solution is, respectively, rapid or slow. In both cases, the adsorption kinetics with a distribution of kr are found to be close to those with a single-valued rate constant kr, provided that the average value of kr in the former case is equal to kr in the latter case. This conclusion holds even for wide distributions of kr. The consequences of this finding for the fitting of global experimental kinetics on the basis of phenomenological equations are briefly discussed.

Quantitative analysis of backbone dynamics in a crystalline protein from nitrogen-15 spin-lattice relaxation.

PubMed

Giraud, Nicolas; Blackledge, Martin; Goldman, Maurice; Böckmann, Anja; Lesage, Anne; Penin, François; Emsley, Lyndon

2005-12-28

A detailed analysis of nitrogen-15 longitudinal relaxation times in microcrystalline proteins is presented. A theoretical model to quantitatively interpret relaxation times is developed in terms of motional amplitude and characteristic time scale. Different averaging schemes are examined in order to propose an analysis of relaxation curves that takes into account the specificity of MAS experiments. In particular, it is shown that magic angle spinning averages the relaxation rate experienced by a single spin over one rotor period, resulting in individual relaxation curves that are dependent on the orientation of their corresponding carousel with respect to the rotor axis. Powder averaging thus leads to a nonexponential behavior in the observed decay curves. We extract dynamic information from experimental decay curves, using a diffusion in a cone model. We apply this study to the analysis of spin-lattice relaxation rates of the microcrystalline protein Crh at two different fields and determine differential dynamic parameters for several residues in the protein.

Quantum Mechanical Calculations of Free Energy and Open-Circuit Voltage in Lattice Modeled Organic Photovoltaic Devices

NASA Astrophysics Data System (ADS)

Lankevich, Vladimir; Bittner, Eric

In organic photovoltaic devices (OPVs), initially bound electron and hole can take many different paths to dissociate and become free charge carriers. This leads to the increase in their density of states and therefore increase in the entropy of the system. Accurate description of the energy barriers that charges have to overcome, therefore requires calculation of the free energy. Free energy of an OPV is directly related to its open-circuit voltage and depends only on few important parameters such as average life-time of a charge-transfer state, average energy of the charge-transfer state and energetic disorder in the system. We extend these ideas to the quantum mechanical simulations of the dissociation in the lattice modeled bulk-heterojunction system. We observe average excitonic and free energies that agree with theoretical predictions and the number of experimental results from previous studies. We study effects of the energy disorder and importance of the dimensionality and morphology in materials such as polymer-fullerene blends.

Resource-Efficient, Hierarchical Auto-Tuning of a Hybrid Lattice Boltzmann Computation on the Cray XT4

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

Computational Research Division, Lawrence Berkeley National Laboratory; NERSC, Lawrence Berkeley National Laboratory; Computer Science Department, University of California, Berkeley

2009-05-04

We apply auto-tuning to a hybrid MPI-pthreads lattice Boltzmann computation running on the Cray XT4 at National Energy Research Scientific Computing Center (NERSC). Previous work showed that multicore-specific auto-tuning can improve the performance of lattice Boltzmann magnetohydrodynamics (LBMHD) by a factor of 4x when running on dual- and quad-core Opteron dual-socket SMPs. We extend these studies to the distributed memory arena via a hybrid MPI/pthreads implementation. In addition to conventional auto-tuning at the local SMP node, we tune at the message-passing level to determine the optimal aspect ratio as well as the correct balance between MPI tasks and threads permore » MPI task. Our study presents a detailed performance analysis when moving along an isocurve of constant hardware usage: fixed total memory, total cores, and total nodes. Overall, our work points to approaches for improving intra- and inter-node efficiency on large-scale multicore systems for demanding scientific applications.« less

Lattice model of ionic liquid confined by metal electrodes

NASA Astrophysics Data System (ADS)

Girotto, Matheus; Malossi, Rodrigo M.; dos Santos, Alexandre P.; Levin, Yan

2018-05-01

We study, using Monte Carlo simulations, the density profiles and differential capacitance of ionic liquids confined by metal electrodes. To compute the electrostatic energy, we use the recently developed approach based on periodic Green's functions. The method also allows us to easily calculate the induced charge on the electrodes permitting an efficient implementation of simulations in a constant electrostatic potential ensemble. To speed up the simulations further, we model the ionic liquid as a lattice Coulomb gas and precalculate the interaction potential between the ions. We show that the lattice model captures the transition between camel-shaped and bell-shaped capacitance curves—the latter characteristic of ionic liquids (strong coupling limit) and the former of electrolytes (weak coupling). We observe the appearance of a second peak in the differential capacitance at ≈0.5 V for 2:1 ionic liquids, as the packing fraction is increased. Finally, we show that ionic size asymmetry decreases substantially the capacitance maximum, when all other parameters are kept fixed.

Character expansion methods for matrix models of dually weighted graphs

NASA Astrophysics Data System (ADS)

Kazakov, Vladimir A.; Staudacher, Matthias; Wynter, Thomas

1996-04-01

We consider generalized one-matrix models in which external fields allow control over the coordination numbers on both the original and dual lattices. We rederive in a simple fashion a character expansion formula for these models originally due to Itzykson and Di Francesco, and then demonstrate how to take the large N limit of this expansion. The relationship to the usual matrix model resolvent is elucidated. Our methods give as a by-product an extremely simple derivation of the Migdal integral equation describing the large N limit of the Itzykson-Zuber formula. We illustrate and check our methods by analysing a number of models solvable by traditional means. We then proceed to solve a new model: a sum over planar graphys possessing even coordination numbers on both the original and the dual lattice. We conclude by formulating the equations for the case of arbitrary sets of even, self-dual coupling constants. This opens the way for studying the deep problems of phase transitions from random to flat lattices. January 1995

Beyond a phenomenological description of magnetostriction

DOE PAGES

Reid, A. H.; Shen, X.; Maldonado, P.; ...

2018-01-26

Magnetostriction, the strain induced by a change in magnetization, is a universal effect in magnetic materials. Owing to the difficulty in unraveling its microscopic origin, it has been largely treated phenomenologically. Here in this paper, we show how the source of magnetostriction—the underlying magnetoelastic stress—can be separated in the time domain, opening the door for an atomistic understanding. X-ray and electron diffraction are used to separate the sub-picosecond spin and lattice responses of FePt nanoparticles. Following excitation with a 50-fs laser pulse, time-resolved X-ray diffraction demonstrates that magnetic order is lost within the nanoparticles with a time constant of 146more » fs. Ultrafast electron diffraction reveals that this demagnetization is followed by an anisotropic, three-dimensional lattice motion. Analysis of the size, speed, and symmetry of the lattice motion, together with ab initio calculations accounting for the stresses due to electrons and phonons, allow us to reveal the magnetoelastic stress generated by demagnetization.« less

Systematic evaluation of an atomic clock at 2 × 10−18 total uncertainty

PubMed Central

Nicholson, T.L.; Campbell, S.L.; Hutson, R.B.; Marti, G.E.; Bloom, B.J.; McNally, R.L.; Zhang, W.; Barrett, M.D.; Safronova, M.S.; Strouse, G.F.; Tew, W.L.; Ye, J.

2015-01-01

The pursuit of better atomic clocks has advanced many research areas, providing better quantum state control, new insights in quantum science, tighter limits on fundamental constant variation and improved tests of relativity. The record for the best stability and accuracy is currently held by optical lattice clocks. Here we take an important step towards realizing the full potential of a many-particle clock with a state-of-the-art stable laser. Our 87Sr optical lattice clock now achieves fractional stability of 2.2 × 10−16 at 1 s. With this improved stability, we perform a new accuracy evaluation of our clock, reducing many systematic uncertainties that limited our previous measurements, such as those in the lattice ac Stark shift, the atoms' thermal environment and the atomic response to room-temperature blackbody radiation. Our combined measurements have reduced the total uncertainty of the JILA Sr clock to 2.1 × 10−18 in fractional frequency units. PMID:25898253

Electric transport through circular graphene quantum dots: Presence of disorder

NASA Astrophysics Data System (ADS)

Pal, G.; Apel, W.; Schweitzer, L.

2011-08-01

The electronic states of an electrostatically confined cylindrical graphene quantum dot and the electric transport through this device are studied theoretically within the continuum Dirac-equation approximation and compared with numerical results obtained from a tight-binding lattice description. A spectral gap, which may originate from strain effects, additional adsorbed atoms, or substrate-induced sublattice-symmetry breaking, allows for bound and scattering states. As long as the diameter of the dot is much larger than the lattice constant, the results of the continuum and the lattice model are in very good agreement. We also investigate the influence of a sloping dot-potential step, of on-site disorder along the sample edges, of uncorrelated short-range disorder potentials in the bulk, and of random magnetic fluxes that mimic ripple disorder. The quantum dot's spectral and transport properties depend crucially on the specific type of disorder. In general, the peaks in the density of bound states are broadened but remain sharp only in the case of edge disorder.

A scanning tunneling microscope for a dilution refrigerator.

PubMed

Marz, M; Goll, G; Löhneysen, H v

2010-04-01

We present the main features of a home-built scanning tunneling microscope that has been attached to the mixing chamber of a dilution refrigerator. It allows scanning tunneling microscopy and spectroscopy measurements down to the base temperature of the cryostat, T approximately 30 mK, and in applied magnetic fields up to 13 T. The topography of both highly ordered pyrolytic graphite and the dichalcogenide superconductor NbSe(2) has been imaged with atomic resolution down to T approximately 50 mK as determined from a resistance thermometer adjacent to the sample. As a test for a successful operation in magnetic fields, the flux-line lattice of superconducting NbSe(2) in low magnetic fields has been studied. The lattice constant of the Abrikosov lattice shows the expected field dependence proportional to 1/square root of B and measurements in the scanning tunneling spectroscopy mode clearly show the superconductive density of states with Andreev bound states in the vortex core.

Molecular and Subcellular-Scale Modeling of Nucleotide Diffusion in the Cardiac Myofilament Lattice

PubMed Central

Kekenes-Huskey, Peter M.; Liao, Tao; Gillette, Andrew K.; Hake, Johan E.; Zhang, Yongjie; Michailova, Anushka P.; McCulloch, Andrew D.; McCammon, J. Andrew

2013-01-01

Contractile function of cardiac cells is driven by the sliding displacement of myofilaments powered by the cycling myosin crossbridges. Critical to this process is the availability of ATP, which myosin hydrolyzes during the cross-bridge cycle. The diffusion of adenine nucleotides through the myofilament lattice has been shown to be anisotropic, with slower radial diffusion perpendicular to the filament axis relative to parallel, and is attributed to the periodic hexagonal arrangement of the thin (actin) and thick (myosin) filaments. We investigated whether atomistic-resolution details of myofilament proteins can refine coarse-grain estimates of diffusional anisotropy for adenine nucleotides in the cardiac myofibril, using homogenization theory and atomistic thin filament models from the Protein Data Bank. Our results demonstrate considerable anisotropy in ATP and ADP diffusion constants that is consistent with experimental measurements and dependent on lattice spacing and myofilament overlap. A reaction-diffusion model of the half-sarcomere further suggests that diffusional anisotropy may lead to modest adenine nucleotide gradients in the myoplasm under physiological conditions. PMID:24209858

Effect of Zn and Te beam intensity upon the film quality of ZnTe layers on severely lattice mismatched sapphire substrates by molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Nakasu, Taizo; Sun, W.; Kobayashi, M.; Asahi, T.

2017-06-01

Zinc telluride layers were grown on highly-lattice-mismatched sapphire substrates by molecular beam epitaxy, and their crystallographic properties were studied by means of X-ray diffraction pole figures. The crystal quality of the ZnTe thin film was further studied by scanning electron microscopy, X-ray rocking curves and low-temperature photoluminescence measurements. These methods show that high-crystallinity (111)-oriented single domain ZnTe layers with the flat surface and good optical properties are realized when the beam intensity ratio of Zn and Te beams is adjusted. The migration of Zn and Te was inhibited by excess surface material and cracks were appeared. In particular, excess Te inhibited the formation of a high-crystallinity ZnTe film. The optical properties of the ZnTe layer revealed that the exciton-related features were dominant, and therefore the film quality was reasonably high even though the lattice constants and the crystal structures were severely mismatched.

Unit cell parameters of wurtzite InP nanowires determined by x-ray diffraction.

PubMed

Kriegner, D; Wintersberger, E; Kawaguchi, K; Wallentin, J; Borgström, M T; Stangl, J

2011-10-21

High resolution x-ray diffraction is used to study the structural properties of the wurtzite polytype of InP nanowires. Wurtzite InP nanowires are grown by metal-organic vapor phase epitaxy using S-doping. From the evaluation of the Bragg peak position we determine the lattice parameters of the wurtzite InP nanowires. The unit cell dimensions are found to differ from the ones expected from geometric conversion of the cubic bulk InP lattice constant. The atomic distances along the c direction are increased whereas the atomic spacing in the a direction is reduced in comparison to the corresponding distances in the zinc-blende phase. Using core/shell nanowires with a thin core and thick nominally intrinsic shells we are able to determine the lattice parameters of wurtzite InP with a negligible influence of the S-doping due to the much larger volume in the shell. The determined material properties will enable the ab initio calculation of electronic and optical properties of wurtzite InP nanowires.

Probing the limits of metal plasticity with molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Zepeda-Ruiz, Luis A.; Stukowski, Alexander; Oppelstrup, Tomas; Bulatov, Vasily V.

2017-10-01

Ordinarily, the strength and plasticity properties of a metal are defined by dislocations--line defects in the crystal lattice whose motion results in material slippage along lattice planes. Dislocation dynamics models are usually used as mesoscale proxies for true atomistic dynamics, which are computationally expensive to perform routinely. However, atomistic simulations accurately capture every possible mechanism of material response, resolving every ``jiggle and wiggle'' of atomic motion, whereas dislocation dynamics models do not. Here we present fully dynamic atomistic simulations of bulk single-crystal plasticity in the body-centred-cubic metal tantalum. Our goal is to quantify the conditions under which the limits of dislocation-mediated plasticity are reached and to understand what happens to the metal beyond any such limit. In our simulations, the metal is compressed at ultrahigh strain rates along its [001] crystal axis under conditions of constant pressure, temperature and strain rate. To address the complexity of crystal plasticity processes on the length scales (85-340 nm) and timescales (1 ns-1μs) that we examine, we use recently developed methods of in situ computational microscopy to recast the enormous amount of transient trajectory data generated in our simulations into a form that can be analysed by a human. Our simulations predict that, on reaching certain limiting conditions of strain, dislocations alone can no longer relieve mechanical loads; instead, another mechanism, known as deformation twinning (the sudden re-orientation of the crystal lattice), takes over as the dominant mode of dynamic response. Below this limit, the metal assumes a strain-path-independent steady state of plastic flow in which the flow stress and the dislocation density remain constant as long as the conditions of straining thereafter remain unchanged. In this distinct state, tantalum flows like a viscous fluid while retaining its crystal lattice and remaining a strong and stiff metal.

Lattice misfits in four binary Ni-Base γ/γ1 alloys at ambient and elevated temperatures

NASA Astrophysics Data System (ADS)

Kamara, A. B.; Ardell, A. J.; Wagner, C. N. J.

1996-10-01

High-temperature X-ray diffractometry was used to determine the in situlattice parameters, a γ and a γ', and lattice misfits, δ = ( a γ', - a γ)/ a γ, of the matrix (γ) and dispersed γ'-type (Ni3X) phases in polycrystalline binary Ni-Al, Ni-Ga, Ni-Ge, and Ni-Si alloys as functions of temperature, up to about 680 °C. Concentrated alloys containing large volume fractions of the γ' phase (˜0.40 to 0.50) were aged at 700 °C to produce large, elastically unconstrained precipitates. The room-temperature misfits are 0.00474 (Ni-Al), 0.01005 (Ni-Ga), 0.00626 (Ni-Ge), and -0.00226 (Ni-Si), with an estimated error of ± 4 pct. The absolute values of the lattice constants of the γ and γ' phases, at compositions corresponding to thermodynamic equilibrium at about 700 °C, are in excellent agreement with data from the literature, with the exception of Ni3Ga, the lattice constant of which is much larger than expected. In Ni-Ge alloys, δ decreases to 0.00612 at 679 °C, and in Ni-Ga alloys, the decrease is to 0.0097. In Ni-Si and Ni-Al alloys, δ exhibits a stronger temperature dependence, changing to-0.00285 at 683 °C (Ni-Si) and to 0.00424 at 680 °C (Ni-Al). Since the times required to complete the high-temperature X-ray diffraction (XRD) scans were relatively short (2.5 hours at most), we believe that the changes in δ observed are attributable to differences between the thermal expansion coefficients of the γ and γ' phases, because the compositions of the phases in question reflect the equilibrium compositions at 700 δC. Empirical equations are presented that accurately describe the temperature dependences of a γ, a γ', and δ over the range of temperatures of this investigation.

Current Fluctuations in Stochastic Lattice Gases

NASA Astrophysics Data System (ADS)

Bertini, L.; de Sole, A.; Gabrielli, D.; Jona-Lasinio, G.; Landim, C.

2005-01-01

We study current fluctuations in lattice gases in the macroscopic limit extending the dynamic approach for density fluctuations developed in previous articles. More precisely, we establish a large deviation theory for the space-time fluctuations of the empirical current which include the previous results. We then estimate the probability of a fluctuation of the average current over a large time interval. It turns out that recent results by Bodineau and Derrida [Phys. Rev. Lett.922004180601] in certain cases underestimate this probability due to the occurrence of dynamical phase transitions.

News and views in discontinuous phase transitions

NASA Astrophysics Data System (ADS)

Nagler, Jan

2014-03-01

Recent progress in the theory of discontinuous percolation allow us to better understand the the sudden emergence of large-scale connectedness both in networked systems and on the lattice. We analytically study mechanisms for the amplification of critical fluctuations at the phase transition point, non-self-averaging and power law fluctuations. A single event analysis allow to establish criteria for discontinuous percolation transitions, even on the high-dimensional lattice. Some applications such as salad bowl percolation, and inverse fragmentation are discussed.

Effect of the Hartmann number on phase separation controlled by magnetic field for binary mixture system with large component ratio

NASA Astrophysics Data System (ADS)

Heping, Wang; Xiaoguang, Li; Duyang, Zang; Rui, Hu; Xingguo, Geng

2017-11-01

This paper presents an exploration for phase separation in a magnetic field using a coupled lattice Boltzmann method (LBM) with magnetohydrodynamics (MHD). The left vertical wall was kept at a constant magnetic field. Simulations were conducted by the strong magnetic field to enhance phase separation and increase the size of separated phases. The focus was on the effect of magnetic intensity by defining the Hartmann number (Ha) on the phase separation properties. The numerical investigation was carried out for different governing parameters, namely Ha and the component ratio of the mixed liquid. The effective morphological evolutions of phase separation in different magnetic fields were demonstrated. The patterns showed that the slant elliptical phases were created by increasing Ha, due to the formation and increase of magnetic torque and force. The dataset was rearranged for growth kinetics of magnetic phase separation in a plot by spherically averaged structure factor and the ratio of separated phases and total system. The results indicate that the increase in Ha can increase the average size of separated phases and accelerate the spinodal decomposition and domain growth stages. Specially for the larger component ratio of mixed phases, the separation degree was also significantly improved by increasing magnetic intensity. These numerical results provide guidance for setting the optimum condition for the phase separation induced by magnetic field.

Averaging of elastic constants for polycrystals

DOE PAGES

Blaschke, Daniel N.

2017-10-13

Many materials of interest are polycrystals, i.e., aggregates of single crystals. Randomly distributed orientations of single crystals lead to macroscopically isotropic properties. Here in this paper, we briefly review strategies of calculating effective isotropic second and third order elastic constants from the single crystal ones. Our main emphasis is on single crystals of cubic symmetry. Specifically, the averaging of third order elastic constants has not been particularly successful in the past, and discrepancies have often been attributed to texturing of polycrystals as well as to uncertainties in the measurement of elastic constants of both poly and single crystals. While thismore » may well be true, we also point out here shortcomings in the theoretical averaging framework.« less

Light quark masses with overlap fermions in quenched QCD

NASA Astrophysics Data System (ADS)

Giusti, L.; Hoelbling, C.; Rebbi, C.

2001-12-01

We present the results of a computation of the sum of the strange and average up-down quark masses with overlap fermions in the quenched approximation. Since the overlap regularization preserves chiral symmetry at finite cutoff and volume, no additive quark mass renormalization is required and the results are O(a) improved. Our simulations are performed at β=6.0 and volume V=163×32, which correspond to a lattice cutoff of ~2 GeV and to an extension of ~1.4 fm. The logarithmically divergent renormalization constant has been computed nonperturbatively in the RI/MOM scheme. By using the K-meson mass as experimental input, we obtain (ms+m)RI(2 GeV)=120(7)(21) MeV, which corresponds to mMS¯s(2 GeV)=102(6)(18) MeV if continuum perturbation theory and χPT are used. By using the Gell-Mann-Oakes-Renner relation we also obtain <ψ¯ψ>MS¯(2 GeV)/Nf =-0.0190(11)(33) GeV3=-[267(5)(15) MeV]3, where the errors are statistical and systematic respectively.

Effect of Al doping on structural and mechanical properties of Ni-Cd ferrites

NASA Astrophysics Data System (ADS)

Shidaganal, Lata C.; Gandhad, Sheela S.; Hiremath, C. S.; Mathad, S. N.; Jeergal, P. R.; Pujar, R. B.

2018-05-01

Ferrites are ceramic magnetic materials which behave like a conventional ferromagnetic. Ni-Zn ferrites are commercially used as electromagnetic interfaces in hard disc drives, laptops and other electronic devices. Here we are going to report on the structural and mechanical properties of Al doped Ni-Cd ferrites synthesized by standard double sintering ceramic method by using AR grade Al oxide, Ni oxide, Cd oxide and ferric oxide in molar proportions with a general chemical formula Ni0.5 Cd0.5 Alx Fe2-x O4 where x=0.1 to 0.4.X-ray analysis confirms the formation of single phase FCC spinel structure. The decrease in lattice constant with Al concentration is attributed to Vegard's law. IR spectra indicate prominent absorption bands near 400cm-1and 600cm-1 which are assigned to fundamental vibrations of complexes in A and B sites respectively. SEM micrographs exhibit fine grains without segregation of impurities. The average grain diameter is found vary from 1.00µm to 0.9 µm which is in agreement with Vegard's law.

Some Structural Properties of the Mixed Lead-Magnesium Hydroxyapatites

NASA Astrophysics Data System (ADS)

Kaaroud, K.; Ben Moussa, S.; Brigui, N.; Badraoui, B.

2018-02-01

Lead-magnesium hydroxyapatite solid solutions Pb(10- x)Mg x (PO4)6(OH)2 have been prepared via a hydrothermal process. They were characterized by X-ray powder diffraction, Transmission Electron Microscopy (TEM), chemical and IR spectroscopic analyses. The results of the structural refinement indicated that the limits of lead-magnesium solid solutions ( x ≤ 1.5), a regular decrease of the lattice constant a and a preferential magnesium distribution in site S(I). Through the progressive replacement of Pb2+ ( r = 0.133 nm) by the smaller cation Mg2+ ( r = 0.072 nm), all interatomic distances decrease in accordance with the decrease of the cell parameters. According to what could be expected from the coordinance of the metallic sites S(I) (hexacoordination) and S(II) (heptacoordination), the small magnesium cation preferentially occupies the four sites S(I). The results of the TEM analysis confirm the presence of magnesium in the starting solution and reveals the decrease in the average size of crystals. The IR spectra show the presence of the absorption bands characteristic for the apatite structure.

Structural and magnetic properties of cobalt-doped iron oxide nanoparticles prepared by solution combustion method for biomedical applications.

PubMed

Venkatesan, Kaliyamoorthy; Rajan Babu, Dhanakotti; Kavya Bai, Mane Prabhu; Supriya, Ravi; Vidya, Radhakrishnan; Madeswaran, Saminathan; Anandan, Pandurangan; Arivanandhan, Mukannan; Hayakawa, Yasuhiro

2015-01-01

Cobalt-doped iron oxide nanoparticles were prepared by solution combustion technique. The structural and magnetic properties of the prepared samples were also investigated. The average crystallite size of cobalt ferrite (CoFe2O4) magnetic nanoparticle was calculated using Scherrer equation, and it was found to be 16±5 nm. The particle size was measured by transmission electron microscope. This value was found to match with the crystallite size calculated by Scherrer equation corresponding to the prominent intensity peak (311) of X-ray diffraction. The high-resolution transmission electron microscope image shows clear lattice fringes and high crystallinity of cobalt ferrite magnetic nanoparticles. The synthesized magnetic nanoparticles exhibited the saturation magnetization value of 47 emu/g and coercivity of 947 Oe. The anti-microbial activity of cobalt ferrite nanoparticles showed better results as an anti-bacterial agent. The affinity constant was determined for the nanoparticles, and the cytotoxicity studies were conducted for the cobalt ferrite nanoparticles at different concentrations and the results are discussed.

Raman scattering in HfxZr1-xO2 nanoparticles

NASA Astrophysics Data System (ADS)

Robinson, Richard D.; Tang, Jing; Steigerwald, Michael L.; Brus, Louis E.; Herman, Irving P.

2005-03-01

Raman spectroscopy demonstrates that ˜5nm dimension HfxZr1-xO2 nanocrystals prepared by a nonhydrolytic sol-gel synthesis method are solid solutions of hafnia and zirconia, with no discernable segregation within the individual nanoparticles. Zirconia-rich particles are tetragonal and ensembles of hafnia-rich particles show mixed tetragonal/monoclinic phases. Sintering at 1200 °C produces larger particles (20-30 nm) that are monoclinic. A simple lattice dynamics model with composition-averaged cation mass and scaled force constants is used to understand how the Raman mode frequencies vary with composition in the tetragonal HfxZr1-xO2 nanoparticles. Background luminescence from these particles is minimized after oxygen treatment, suggesting possible oxygen defects in the as-prepared particles. Raman scattering is also used to estimate composition and the relative fractions of tetragonal and monoclinic phases. In some regimes there are mixed phases, and Raman analysis suggests that in these regimes the tetragonal phase particles are relatively rich in zirconium and the monoclinic phase particles are relatively rich in hafnium.

One pot synthesis of pure micro/nano photoactive α-PbO crystals

NASA Astrophysics Data System (ADS)

Bhagat, Dharini; Waldiya, Manmohansingh; Vanpariya, Anjali; Mukhopadhyay, Indrajit

2018-05-01

The present study reports a simple, fast and cost effective precipitation technique for synthesis of pure α-PbO powder. Lead monoxide powder with tetragonal structure was synthesized chemically at an elevated temperature using lead acetate and sodium hydroxide solution bath. XRD powder diffraction was used to find the structural properties as well as phase transition from alpha to beta. Study revealed that synthesized PbO powder was crystalline with tetragonal symmetry, having an average crystallite size of 70 nm and lattice constants; a=3.97Å, b=3.97Å, and c=5.02Å. Phase transition from tetragonal to orthorhombic structure was studied by comparing the XRD data of the annealed samples in the temperature range from 200 °C to 600 °C. UV-Visible spectroscopy was used to find out the optical properties of prepared PbO powder. Diffuse reflectance and absorbance spectra confirmed the formation of α-PbO with obtained direct band gap of 1.9 eV. Synthesized lead monoxide (α-PbO) powder has promising application in energy conversion as well as energy storage applications.

Structural characterization of mesoporous magnetite nanoparticles synthesized using the leaf extract of Calliandra haematocephala and their photocatalytic degradation of malachite green dye

NASA Astrophysics Data System (ADS)

Sirdeshpande, Karthikey Devadatta; Sridhar, Anushka; Cholkar, Kedar Mohan; Selvaraj, Raja

2018-03-01

A simple method for the synthesis of magnetite nanoparticles using the leaf extract of Calliandra haematocephala has been developed. UV-Vis spectrum showed a characteristic strong absorption band. SEM image revealed the bead-like spherical nanoparticles. EDS showed the prominent peaks for elemental iron and oxygen. PXRD patterns confirmed the crystalline nature and the average crystallite size of 7.45 nm. In addition, the lattice parameter value was calculated to be 8.413 Å, close to Fe3O4 nanoparticles. BET analysis disclosed the total specific surface area of the nanoparticles as 63.89 m2/g and the mesoporous structure of the nanoparticles with a pore radius of 34.18 Å. FTIR studies showed the specific bands at 599.82 and 472.53 cm-1, typical for Fe3O4 nanoparticles. The photocatalytic efficacy of the nanoparticles was demonstrated against the degradation of malachite green dye under sunlight irradiation and the photocatalytic degradation constant was calculated as 0.0621 min-1.