Tricriticality of the Blume-Emery-Griffiths model in thin films of stacked triangular lattices

NASA Astrophysics Data System (ADS)

El Hog, Sahbi; Diep, H. T.

2016-03-01

We study in this paper the Blume-Emery-Griffiths model in a thin film of stacked triangular lattices. The model is described by three parameters: bilinear exchange interaction between spins J, quadratic exchange interaction K and single-ion anisotropy D. The spin Si at the lattice site i takes three values (-1, 0, +1). This model can describe the mixing phase of He-4 (Si = +1,-1) and He-3 (Si = 0) at low temperatures. Using Monte Carlo simulations, we show that there exists a critical value of D below (above) which the transition is of second-(first-)order. In general, the temperature dependence of the concentrations of He-3 is different from layer by layer. At a finite temperature in the superfluid phase, the film surface shows a deficit of He-4 with respect to interior layers. However, effects of surface interaction parameters can reverse this situation. Effects of the film thickness on physical properties will be also shown as functions of temperature.

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

Senabulya, Nancy; Feldberg, Nathaniel; Makin, Robert. A.

Here, we report on the crystal structure of epitaxial ZnSnN 2 films synthesized via plasma-assisted vapor deposition on (111) yttria stabilized zirconia (YSZ) and (001) lithium gallate (LiGaO 2) substrates. X-ray diffraction measurements performed on ZnSnN 2 films deposited on LiGaO 2 substrates show evidence of single-crystal, phase-pure orthorhombic structure in the Pn2 1a symmetry [space group (33)], with lattice parameters in good agreement with theoretically predicted values. This Pn2 1a symmetry is imposed on the ZnSnN 2 films by the LiGaO 2 substrate, which also has orthorhombic symmetry. A structural change from the wurtzite phase to the orthorhombic phasemore » in films grown at high substrate temperatures ~550°C and low values of nitrogen flux ~10 –5 Torr is observed in ZnSnN 2 films deposited on YSZ characterized by lattice contraction in the basal plane and a 5.7% expansion of the out-of-plane lattice parameter.« less

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.

Phase Transformation and Lattice Parameter Changes of Non-trivalent Rare Earth-Doped YSZ as a Function of Temperature

NASA Astrophysics Data System (ADS)

Jiang, Shengli; Huang, Xiao; He, Zhang; Buyers, Andrew

2018-01-01

To examine the effect of doping/co-doping on high-temperature phase compositions of YSZ, stand-alone YSZ and CeO2 and Nb2O5 co-doped YSZ samples were prepared using mechanical alloy and high-temperature sintering. XRD analysis was performed on these samples from room temperature to 1100 °C. The results show that the structure for the co-doped samples tends to be thermally stable when the test temperature is higher than a critical value. Monoclinic phase was dominant in Nb2O5 co-doped YSZ at temperatures lower than 600 °C, while for the YSZ and CeO2 co-doped YSZ, cubic/tetragonal phase was dominant in the whole test temperature range. The lattice parameters for all the samples increase with increasing test temperature generally. The lattice parameters for the two non-trivalent rare earth oxides co-doped YSZ show that the lattice parameter a for the cubic phase of the Ce4+ co-doped YSZ is consistently greater than that of 7YSZ which is related to the presence of larger radius of Ce4+ in the matrix. The lattice parameters a, b, c for the monoclinic phase of Ce4+ co-doped YSZ are much closer to each other than that of the Nb5+ co-doped YSZ, indicating the former has better tendency to form cubic/tetragonal phase, which is desired for vast engineering applications.

Phase Transformation and Lattice Parameter Changes of Non-trivalent Rare Earth-Doped YSZ as a Function of Temperature

NASA Astrophysics Data System (ADS)

Jiang, Shengli; Huang, Xiao; He, Zhang; Buyers, Andrew

2018-05-01

To examine the effect of doping/co-doping on high-temperature phase compositions of YSZ, stand-alone YSZ and CeO2 and Nb2O5 co-doped YSZ samples were prepared using mechanical alloy and high-temperature sintering. XRD analysis was performed on these samples from room temperature to 1100 °C. The results show that the structure for the co-doped samples tends to be thermally stable when the test temperature is higher than a critical value. Monoclinic phase was dominant in Nb2O5 co-doped YSZ at temperatures lower than 600 °C, while for the YSZ and CeO2 co-doped YSZ, cubic/tetragonal phase was dominant in the whole test temperature range. The lattice parameters for all the samples increase with increasing test temperature generally. The lattice parameters for the two non-trivalent rare earth oxides co-doped YSZ show that the lattice parameter a for the cubic phase of the Ce4+ co-doped YSZ is consistently greater than that of 7YSZ which is related to the presence of larger radius of Ce4+ in the matrix. The lattice parameters a, b, c for the monoclinic phase of Ce4+ co-doped YSZ are much closer to each other than that of the Nb5+ co-doped YSZ, indicating the former has better tendency to form cubic/tetragonal phase, which is desired for vast engineering applications.

Realization of non-linear coherent states by photonic lattices

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

Dehdashti, Shahram, E-mail: shdehdashti@zju.edu.cn; Li, Rujiang; Chen, Hongsheng, E-mail: hansomchen@zju.edu.cn

2015-06-15

In this paper, first, by introducing Holstein-Primakoff representation of α-deformed algebra, we achieve the associated non-linear coherent states, including su(2) and su(1, 1) coherent states. Second, by using waveguide lattices with specific coupling coefficients between neighbouring channels, we generate these non-linear coherent states. In the case of positive values of α, we indicate that the Hilbert size space is finite; therefore, we construct this coherent state with finite channels of waveguide lattices. Finally, we study the field distribution behaviours of these coherent states, by using Mandel Q parameter.

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.

Melting of genomic DNA: Predictive modeling by nonlinear lattice dynamics

NASA Astrophysics Data System (ADS)

Theodorakopoulos, Nikos

2010-08-01

The melting behavior of long, heterogeneous DNA chains is examined within the framework of the nonlinear lattice dynamics based Peyrard-Bishop-Dauxois (PBD) model. Data for the pBR322 plasmid and the complete T7 phage have been used to obtain model fits and determine parameter dependence on salt content. Melting curves predicted for the complete fd phage and the Y1 and Y2 fragments of the ϕX174 phage without any adjustable parameters are in good agreement with experiment. The calculated probabilities for single base-pair opening are consistent with values obtained from imino proton exchange experiments.

X-ray diffraction, spectroscopic and mechanical studies on potential organic NLO materials of metaNitroaniline and N-3-Nitrophenyl Acetamide single crystals

NASA Astrophysics Data System (ADS)

Senthil, S.; Madhavan, J.

2015-02-01

In the present paper, attempts were made to grow good quality metaNitroaniline (mNA) and N-3-Nitrophenyl (3-NAA) single crystals. The lattice parameter values from the Powder X-ray diffraction pattern confirms that mNA belongs to orthorhombic crystal system with the unit cell parameter values of a = 6.501 Å, b = 19.330 Å and c = 5.082 Å with space group Pbc21. Similarly the powder XRD data indicates that 3-NAA crystal retained its monoclinic structure with lattice parameter values a = 9.762 Å, b =13.287 Å, c =13.226 Å, and β = 102.99°. Investigation has been carried out to assign the vibrational frequencies of the grown crystals by Fourier Transform infrared spectroscopy technique. The SHG efficiency of mNA and 3NAA was determined by Kurtz and Perry powder technique. The Optical absorption study confirms the suitability of the crystals for device applications. The mechanical properties of the grown crystals have been studied using Vickers microhardness tester.

Conformational rigidity in a lattice model of proteins.

PubMed

Collet, Olivier

2003-06-01

It is shown in this paper that some simulations of protein folding in lattice models, which use an incorrect implementation of the Monte Carlo algorithm, do not converge towards thermal equilibrium. I developed a rigorous treatment for protein folding simulation on a lattice model relying on the introduction of a parameter standing for the rigidity of the conformations. Its properties are discussed and its role during the folding process is elucidated. The calculation of thermal properties of small chains living on a two-dimensional lattice is performed and a Bortz-Kalos-Lebowitz scheme is implemented in the presented method in order to study kinetics of chains at very low temperature. The coefficients of the Arrhenius law obtained with this algorithm are found to be in excellent agreement with the value of the main potential barrier of the system. Finally, a scenario of the mechanisms, including the rigidity parameters, that guide a protein towards its native structure, at medium temperature, is given.

Stabilization of orthorhombic phase in single-crystal ZnSnN 2 films

DOE PAGES

Senabulya, Nancy; Feldberg, Nathaniel; Makin, Robert. A.; ...

2016-09-22

Here, we report on the crystal structure of epitaxial ZnSnN 2 films synthesized via plasma-assisted vapor deposition on (111) yttria stabilized zirconia (YSZ) and (001) lithium gallate (LiGaO 2) substrates. X-ray diffraction measurements performed on ZnSnN 2 films deposited on LiGaO 2 substrates show evidence of single-crystal, phase-pure orthorhombic structure in the Pn2 1a symmetry [space group (33)], with lattice parameters in good agreement with theoretically predicted values. This Pn2 1a symmetry is imposed on the ZnSnN 2 films by the LiGaO 2 substrate, which also has orthorhombic symmetry. A structural change from the wurtzite phase to the orthorhombic phasemore » in films grown at high substrate temperatures ~550°C and low values of nitrogen flux ~10 –5 Torr is observed in ZnSnN 2 films deposited on YSZ characterized by lattice contraction in the basal plane and a 5.7% expansion of the out-of-plane lattice parameter.« less

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

Senabulya, Nancy; Jones, Christina M.; Mathis, James

We report on the crystal structure of epitaxial ZnSnN{sub 2} films synthesized via plasma-assisted vapor deposition on (111) yttria stabilized zirconia (YSZ) and (001) lithium gallate (LiGaO{sub 2}) substrates. X-ray diffraction measurements performed on ZnSnN{sub 2} films deposited on LiGaO{sub 2} substrates show evidence of single-crystal, phase-pure orthorhombic structure in the Pn2{sub 1}a symmetry [space group (33)], with lattice parameters in good agreement with theoretically predicted values. This Pn2{sub 1}a symmetry is imposed on the ZnSnN{sub 2} films by the LiGaO{sub 2} substrate, which also has orthorhombic symmetry. A structural change from the wurtzite phase to the orthorhombic phase inmore » films grown at high substrate temperatures ∼550°C and low values of nitrogen flux ∼10{sup −5} Torr is observed in ZnSnN{sub 2} films deposited on YSZ characterized by lattice contraction in the basal plane and a 5.7% expansion of the out-of-plane lattice parameter.« less

Application of Powder Diffraction Methods to the Analysis of Short- and Long-Range Atomic Order in Nanocrystalline Diamond and SiC: The Concept of the Apparent Lattice Parameter (alp)

NASA Technical Reports Server (NTRS)

Palosz, B.; Grzanka, E.; Gierlotka, S.; Stelmakh, S.; Pielaszek, R.; Bismayer, U.; Weber, H.-P.; Palosz, W.

2003-01-01

Two methods of the analysis of powder diffraction patterns of diamond and SiC nanocrystals are presented: (a) examination of changes of the lattice parameters with diffraction vector Q ('apparent lattice parameter', alp) which refers to Bragg scattering, and (b), examination of changes of inter-atomic distances based on the analysis of the atomic Pair Distribution Function, PDF. Application of these methods was studied based on the theoretical diffraction patterns computed for models of nanocrystals having (i) a perfect crystal lattice, and (ii), a core-shell structure, i.e. constituting a two-phase system. The models are defined by the lattice parameter of the grain core, thickness of the surface shell, and the magnitude and distribution of the strain field in the shell. X-ray and neutron experimental diffraction data of nanocrystalline SiC and diamond powders of the grain diameter from 4 nm up to micrometers were used. The effects of the internal pressure and strain at the grain surface on the structure are discussed based on the experimentally determined dependence of the alp values on the Q-vector, and changes of the interatomic distances with the grain size determined experimentally by the atomic Pair Distribution Function (PDF) analysis. The experimental results lend a strong support to the concept of a two-phase, core and the surface shell structure of nanocrystalline diamond and SiC.

Remarkable features in lattice-parameter ratios of crystals. II. Monoclinic and triclinic crystals.

PubMed

de Gelder, R; Janner, A

2005-06-01

The frequency distributions of monoclinic crystals as a function of the lattice-parameter ratios resemble the corresponding ones of orthorhombic crystals: an exponential component, with more or less pronounced sharp peaks, with in general the most important peak at the ratio value 1. In addition, the distribution as a function of the monoclinic angle beta has a sharp peak at 90 degrees and decreases sensibly at larger angles. Similar behavior is observed for the three triclinic angular parameters alpha, beta and gamma, with characteristic differences between the organic and metal-organic, bio-macromolecular and inorganic crystals, respectively. The general behavior observed for the hexagonal, tetragonal, orthorhombic, monoclinic and triclinic crystals {in the first part of this series [de Gelder & Janner (2005). Acta Cryst. B61, 287-295] and in the present case} is summarized and commented. The data involved represent 366 800 crystals, with lattice parameters taken from the Cambridge Structural Database, CSD (294 400 entries), the Protein Data Bank, PDB (18 800 entries), and the Inorganic Crystal Structure Database, ICSD (53 600 entries). A new general structural principle is suggested.

A phase field dislocation dynamics model for a bicrystal interface system: An investigation into dislocation slip transmission across cube-on-cube interfaces

DOE PAGES

Zeng, Y.; Hunter, A.; Beyerlein, I. J.; ...

2015-09-14

In this study, we present a phase field dislocation dynamics formulation designed to treat a system comprised of two materials differing in moduli and lattice parameters that meet at a common interface. We apply the model to calculate the critical stress τ crit required to transmit a perfect dislocation across the bimaterial interface with a cube-on-cube orientation relationship. The calculation of τ crit accounts for the effects of: 1) the lattice mismatch (misfit or coherency stresses), 2) the elastic moduli mismatch (Koehler forces or image stresses), and 3) the formation of the residual dislocation in the interface. Our results showmore » that the value of τ crit associated with the transmission of a dislocation from material 1 to material 2 is not the same as that from material 2 to material 1. Dislocation transmission from the material with the lower shear modulus and larger lattice parameter tends to be easier than the reverse and this apparent asymmetry in τ crit generally increases with increases in either lattice or moduli mismatch or both. In efforts to clarify the roles of lattice and moduli mismatch, we construct an analytical model for τcrit based on the formation energy of the residual dislocation. We show that path dependence in this energetic barrier can explain the asymmetry seen in the calculated τ crit values.« less

Growth of coincident site lattice matched semiconductor layers and devices on crystalline substrates

DOEpatents

Norman, Andrew G; Ptak, Aaron J

2013-08-13

Methods of fabricating a semiconductor layer or device and said devices are disclosed. The methods include but are not limited to providing a substrate having a crystalline surface with a known lattice parameter (a). The method further includes growing a crystalline semiconductor layer on the crystalline substrate surface by coincident site lattice matched epitaxy, without any buffer layer between the crystalline semiconductor layer and the crystalline surface of the substrate. The crystalline semiconductor layer will be prepared to have a lattice parameter (a') that is related to the substrate lattice parameter (a). The lattice parameter (a') maybe related to the lattice parameter (a) by a scaling factor derived from a geometric relationship between the respective crystal lattices.

Lattice parameters and stability of the spinel compounds in relation to the ionic radii and electronegativities of constituting chemical elements.

PubMed

Brik, Mikhail G; Suchocki, Andrzej; Kamińska, Agata

2014-05-19

A thorough consideration of the relation between the lattice parameters of 185 binary and ternary spinel compounds, on one side, and ionic radii and electronegativities of the constituting ions, on the other side, allowed for establishing a simple empirical model and finding its linear equation, which links together the above-mentioned quantities. The derived equation gives good agreement between the experimental and modeled values of the lattice parameters in the considered group of spinels, with an average relative error of about 1% only. The proposed model was improved further by separate consideration of several groups of spinels, depending on the nature of the anion (oxygen, sulfur, selenium/tellurium, nitrogen). The developed approach can be efficiently used for prediction of lattice constants for new isostructural materials. In particular, the lattice constants of new hypothetic spinels ZnRE2O4, CdRE2S4, CdRE2Se4 (RE = rare earth elements) are predicted in the present Article. In addition, the upper and lower limits for the variation of the ionic radii, electronegativities, and their certain combinations were established, which can be considered as stability criteria for the spinel compounds. The findings of the present Article offer a systematic overview of the structural properties of spinels and can serve as helpful guides for synthesis of new spinel compounds.

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.

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.

THERMODYNAMICS OF THE ACTINIDES

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

Cunningham, Burris B.

1962-04-01

Recent work on the thermodynamic properties of the transplutonium elements is presented and discussed in relation to trends in thermodynamic properties of the actinide series. Accurate values are given for room temperature lattice parameters of two crystallographic forms, (facecentred cubic) fcc and dhcp (double-hexagonal closepacked), of americium metal and for the coefficients of thermal expansion between 157 and 878 deg K (dhcp) and 295 to 633 deg K (fcc). The meiting point of the metal, and its magnetic susceptibility between 77 and 823 deg K are reported and the latter compared with theoretical values for the tripositive ion calculated frommore » spectroscopic data. Similar data (crystallography, meiting point and magnetic susceptibility) are given for metallic curium. A value for the heat of formation of americium monoxide is reported in conjunction with crystallographic data on the monoxide and mononitride. A revision is made in the current value for the heat of formation of Am/O/sub 2/ and for the potential of the Am(III)-Am(IV) couple. The crystal structures and lattice parameters are reported for the trichloride, oxychloride and oxides of californium. (auth)« less

Boundary condition at a two-phase interface in the lattice Boltzmann method for the convection-diffusion equation.

PubMed

Yoshida, Hiroaki; Kobayashi, Takayuki; Hayashi, Hidemitsu; Kinjo, Tomoyuki; Washizu, Hitoshi; Fukuzawa, Kenji

2014-07-01

A boundary scheme in the lattice Boltzmann method (LBM) for the convection-diffusion equation, which correctly realizes the internal boundary condition at the interface between two phases with different transport properties, is presented. The difficulty in satisfying the continuity of flux at the interface in a transient analysis, which is inherent in the conventional LBM, is overcome by modifying the collision operator and the streaming process of the LBM. An asymptotic analysis of the scheme is carried out in order to clarify the role played by the adjustable parameters involved in the scheme. As a result, the internal boundary condition is shown to be satisfied with second-order accuracy with respect to the lattice interval, if we assign appropriate values to the adjustable parameters. In addition, two specific problems are numerically analyzed, and comparison with the analytical solutions of the problems numerically validates the proposed scheme.

Toric Networks, Geometric R-Matrices and Generalized Discrete Toda Lattices

NASA Astrophysics Data System (ADS)

Inoue, Rei; Lam, Thomas; Pylyavskyy, Pavlo

2016-11-01

We use the combinatorics of toric networks and the double affine geometric R-matrix to define a three-parameter family of generalizations of the discrete Toda lattice. We construct the integrals of motion and a spectral map for this system. The family of commuting time evolutions arising from the action of the R-matrix is explicitly linearized on the Jacobian of the spectral curve. The solution to the initial value problem is constructed using Riemann theta functions.

Analysis of Ward identities in supersymmetric Yang-Mills theory

NASA Astrophysics Data System (ADS)

Ali, Sajid; Bergner, Georg; Gerber, Henning; Montvay, Istvan; Münster, Gernot; Piemonte, Stefano; Scior, Philipp

2018-05-01

In numerical investigations of supersymmetric Yang-Mills theory on a lattice, the supersymmetric Ward identities are valuable for finding the critical value of the hopping parameter and for examining the size of supersymmetry breaking by the lattice discretisation. In this article we present an improved method for the numerical analysis of supersymmetric Ward identities, which takes into account the correlations between the various observables involved. We present the first complete analysis of supersymmetric Ward identities in N=1 supersymmetric Yang-Mills theory with gauge group SU(3). The results indicate that lattice artefacts scale to zero as O(a^2) towards the continuum limit in agreement with theoretical expectations.

Wave-function-renormalization effects in resonantly enhanced tunneling

NASA Astrophysics Data System (ADS)

Lörch, N.; Pepe, F. V.; Lignier, H.; Ciampini, D.; Mannella, R.; Morsch, O.; Arimondo, E.; Facchi, P.; Florio, G.; Pascazio, S.; Wimberger, S.

2012-05-01

We study the time evolution of ultracold atoms in an accelerated optical lattice. For a Bose-Einstein condensate with a narrow quasimomentum distribution in a shallow optical lattice the decay of the survival probability in the ground band has a steplike structure. In this regime we establish a connection between the wave-function-renormalization parameter Z introduced by P. Facchi, H. Nakazato, and S. Pascazio [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.86.2699 86, 2699 (2001)] to characterize nonexponential decay and the phenomenon of resonantly enhanced tunneling, where the decay rate is peaked for particular values of the lattice depth and the accelerating force.

Influence of phonon-phonon coupling on superconducting state in honeycomb-type crystal lattice

NASA Astrophysics Data System (ADS)

Drzazga, E. A.; Szczȩśniak, R.; Domagalska, I. A.

2018-01-01

We have taken into account the superconducting state inducing in the crystal lattice of the honeycomb-type. In the framework of the Eliashberg theory, we have determined the thermodynamic properties of the system. The phonon spectral function, which is the input parameter in the Eliashberg equations, has been calculated by using the thermodynamic Green functions. We have considered the model of the coupled Einstein oscillators with frequency ω0 = 100 meV. We have shown that the increasing inter-phonon coupling constant (f) causes the rapid growth of the critical temperature ([TC]max = 36.2 K) just below the maximum value of f equal to 0.25ω0. Simultaneously, the order parameter and the thermodynamic critical field take the values increasingly distant from the predictions of the BCS theory, which results from the strong-coupling and the retardation effects.

Lattice thermal expansion and solubility limits of neodymium-doped ceria

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

Zhang, Jinhua, E-mail: jhzhang1212@126.com; State Key laboratory of Geological Process and Mineral Resources, China University of Geosciences, Wuhan 430074; Ke, Changming

2016-11-15

Nd{sub x}Ce{sub 1−x}O{sub 2−0.5x} (x=0–1.0) powders were prepared by reverse coprecipitation-calcination method and characterized by XRD. The crystal structure of product powders transformed from single fluorite structure to the complex of fluorite and C-type cubic structure, and finally to trigonal structure with the increase of x-value. An empirical equation simulating the lattice parameter of neodymium doped ceria was established based on the experimental data. The lattice parameters of the fluorite structure solid solutions increased with extensive adoption of Nd{sup 3+}, and the heating temperature going up. The average thermal expansion coefficients of neodymium doped ceria with fluorite structure are highermore » than 13.5×10{sup −6} °C{sup −1} from room temperature to 1200 °C. - Graphical abstract: The crystal structure of Nd{sub x}Ce{sub 1−x}O{sub 2−0.5x} (x=0–1.0) powders transformed from single fluorite structure to the complex of fluorite and C-type cubic structure, and finally to trigonal structure with the increase of x-value.« less

Disorder-induced losses in photonic crystal waveguides with line defects.

PubMed

Gerace, Dario; Andreani, Lucio Claudio

2004-08-15

A numerical analysis of extrinsic diffraction losses in two-dimensional photonic crystal slabs with line defects is reported. To model disorder, a Gaussian distribution of hole radii in the triangular lattice of airholes is assumed. The extrinsic losses below the light line increase quadratically with the disorder parameter, decrease slightly with increasing core thickness, and depend weakly on the hole radius. For typical values of the disorder parameter the calculated loss values of guided modes below the light line compare favorably with available experimental results.

Transmission Electron Microscope Measures Lattice Parameters

NASA Technical Reports Server (NTRS)

Pike, William T.

1996-01-01

Convergent-beam microdiffraction (CBM) in thermionic-emission transmission electron microscope (TEM) is technique for measuring lattice parameters of nanometer-sized specimens of crystalline materials. Lattice parameters determined by use of CBM accurate to within few parts in thousand. Technique developed especially for use in quantifying lattice parameters, and thus strains, in epitaxial mismatched-crystal-lattice multilayer structures in multiple-quantum-well and other advanced semiconductor electronic devices. Ability to determine strains in indivdual layers contributes to understanding of novel electronic behaviors of devices.

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.

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.

The Kaon B-parameter in mixed action chiral perturbation theory

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

Aubin, C.; /Columbia U.; Laiho, Jack

2006-09-01

We calculate the kaon B-parameter, B{sub K}, in chiral perturbation theory for a partially quenched, mixed action theory with Ginsparg-Wilson valence quarks and staggered sea quarks. We find that the resulting expression is similar to that in the continuum, and in fact has only two additional unknown parameters. At one-loop order, taste-symmetry violations in the staggered sea sector only contribute to flavor-disconnected diagrams by generating an {Omicron}(a{sup 2}) shift to the masses of taste-singlet sea-sea mesons. Lattice discretization errors also give rise to an analytic term which shifts the tree-level value of B{sub K} by an amount of {Omicron}(a{sup 2}).more » This term, however, is not strictly due to taste-breaking, and is therefore also present in the expression for B{sub K} for pure G-W lattice fermions. We also present a numerical study of the mixed B{sub K} expression in order to demonstrate that both discretization errors and finite volume effects are small and under control on the MILC improved staggered lattices.« less

Kaon B-parameter in mixed action chiral perturbation theory

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

Aubin, C.; Laiho, Jack; Water, Ruth S. van de

2007-02-01

We calculate the kaon B-parameter, B{sub K}, in chiral perturbation theory for a partially quenched, mixed-action theory with Ginsparg-Wilson valence quarks and staggered sea quarks. We find that the resulting expression is similar to that in the continuum, and in fact has only two additional unknown parameters. At 1-loop order, taste-symmetry violations in the staggered sea sector only contribute to flavor-disconnected diagrams by generating an O(a{sup 2}) shift to the masses of taste-singlet sea-sea mesons. Lattice discretization errors also give rise to an analytic term which shifts the tree-level value of B{sub K} by an amount of O(a{sup 2}). Thismore » term, however, is not strictly due to taste breaking, and is therefore also present in the expression for B{sub K} for pure Ginsparg-Wilson lattice fermions. We also present a numerical study of the mixed B{sub K} expression in order to demonstrate that both discretization errors and finite volume effects are small and under control on the MILC improved staggered lattices.« less

Surface exponents of trails in two dimensions at tricriticality: Computer simulation study

NASA Astrophysics Data System (ADS)

Meirovitch, H.; Chang, I. S.; Shapir, Y.

1989-09-01

Using the scanning simulation method, we study self-attracting trails (with energy ɛ per intersection) terminally attached to an im- penetrable linear boundary on a square lattice at their tricrital collapse transition. Our results for the exponents of the partition functions are γ1=0.634+/-0.025 (one end attached to the surface) and γ11=-0.44+/-0.02 (both ends attached). These values (with 95% significance limits) are within the error bars of the numerical estimates of Seno and Stella [Europhys. Lett. 7, 605 (1989)] for self-avoiding walks (SAW's) at the FTHETA-point on the same lattice. Our results, however, differ significantly from the exact values derived by Duplantier and Saleur for SAW's on a dilute hexagonal lattice at the FTHETA' point. The collapse temperature Tt and the tricritical growth parameter μ are very close to their analytic bounds -ɛ/kBTt=ln3 and μ=3.

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.

Simulations of water nano-confined between corrugated planes

NASA Astrophysics Data System (ADS)

Zubeltzu, Jon; Artacho, Emilio

2017-11-01

Water confined to nanoscale widths in two dimensions between ideal planar walls has been the subject of ample study, aiming at understanding the intrinsic response of water to confinement, avoiding the consideration of the chemistry of actual confining materials. In this work, we study the response of such nanoconfined water to the imposition of a periodicity in the confinement by means of computer simulations, both using empirical potentials and from first-principles. For that we propose a periodic confining potential emulating the atomistic oscillation of the confining walls, which allows varying the lattice parameter and amplitude of the oscillation. We do it for a triangular lattice, with several values of the lattice parameter: one which is ideal for commensuration with layers of Ih ice and other values that would correspond to more realistic substrates. For the former, the phase diagram shows an overall rise of the melting temperature. The liquid maintains a bi-layer triangular structure, however, despite the fact that it is not favoured by the external periodicity. The first-principles liquid is significantly affected by the modulation in its layering and stacking even at relatively small amplitudes of the confinement modulation. Beyond some critical modulation amplitude, the hexatic phase present in flat confinement is replaced by a trilayer crystalline phase unlike any of the phases encountered for flat confinement. For more realistic lattice parameters, the liquid does not display higher tendency to freeze, but it clearly shows inhomogeneous behaviour as the strength of the rugosity increases. In spite of this expected inhomogeneity, the structural and dynamical response of the liquid is surprisingly insensitive to the external modulation. Although the first-principles calculations give a more triangular liquid than the one observed with empirical potentials (TIP4P/2005), both agree remarkably well for the main conclusions of the study.

Chemically Realistic Tetrahedral Lattice Models for Polymer Chains: Application to Polyethylene Oxide.

PubMed

Dietschreit, Johannes C B; Diestler, Dennis J; Knapp, Ernst W

2016-05-10

To speed up the generation of an ensemble of poly(ethylene oxide) (PEO) polymer chains in solution, a tetrahedral lattice model possessing the appropriate bond angles is used. The distance between noncovalently bonded atoms is maintained at realistic values by generating chains with an enhanced degree of self-avoidance by a very efficient Monte Carlo (MC) algorithm. Potential energy parameters characterizing this lattice model are adjusted so as to mimic realistic PEO polymer chains in water simulated by molecular dynamics (MD), which serves as a benchmark. The MD data show that PEO chains have a fractal dimension of about two, in contrast to self-avoiding walk lattice models, which exhibit the fractal dimension of 1.7. The potential energy accounts for a mild hydrophobic effect (HYEF) of PEO and for a proper setting of the distribution between trans and gauche conformers. The potential energy parameters are determined by matching the Flory radius, the radius of gyration, and the fraction of trans torsion angles in the chain. A gratifying result is the excellent agreement of the pair distribution function and the angular correlation for the lattice model with the benchmark distribution. The lattice model allows for the precise computation of the torsional entropy of the chain. The generation of polymer conformations of the adjusted lattice model is at least 2 orders of magnitude more efficient than MD simulations of the PEO chain in explicit water. This method of generating chain conformations on a tetrahedral lattice can also be applied to other types of polymers with appropriate adjustment of the potential energy function. The efficient MC algorithm for generating chain conformations on a tetrahedral lattice is available for download at https://github.com/Roulattice/Roulattice .

Hierarchical optimization for neutron scattering problems

DOE PAGES

Bao, Feng; Archibald, Rick; Bansal, Dipanshu; ...

2016-03-14

In this study, we present a scalable optimization method for neutron scattering problems that determines confidence regions of simulation parameters in lattice dynamics models used to fit neutron scattering data for crystalline solids. The method uses physics-based hierarchical dimension reduction in both the computational simulation domain and the parameter space. We demonstrate for silicon that after a few iterations the method converges to parameters values (interatomic force-constants) computed with density functional theory simulations.

Hierarchical optimization for neutron scattering problems

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

Bao, Feng; Archibald, Rick; Bansal, Dipanshu

In this study, we present a scalable optimization method for neutron scattering problems that determines confidence regions of simulation parameters in lattice dynamics models used to fit neutron scattering data for crystalline solids. The method uses physics-based hierarchical dimension reduction in both the computational simulation domain and the parameter space. We demonstrate for silicon that after a few iterations the method converges to parameters values (interatomic force-constants) computed with density functional theory simulations.

Lattice Parameter Behavior with Different Nd and O Concentrations in (U 1-yNd y)O 2±x Solid Solution

DOE PAGES

Lee, Seung Min; Knight, Travis W.; Voit, Stwart L.; ...

2016-02-02

The solid solution of (U1-yFPy)O- 2±x, has the same fluorite structure as UO 2±x lambda, and the lattice parameter is affected by dissolved fission product and oxygen concentrations. We investigated the relation between the lattice parameter and the concentrations of neodymium and oxygen in the fluorite structure of (U 1-yNd y)O 2±x using X-ray diffraction. Moreover, the lattice parameter behavior in the (U 1-yNd y)O 2±x, solid solution shows a linear change as a function of the oxygen-to-metal ratio and solubility of neodymium. The lattice parameter depends on the radii of ions forming the fluorite structure and also can bemore » expressed by a particular rule (modified Vegard's law). Furthermore, the numerical analyses of the lattice parameters for the stoichiometric and nonstoichionietric solid solutions were conducted, and the lattice parameter model for the (U1-yNdy)O 2±x, solid solution was assessed. There is a very linear relationship between the lattice parameter and the Nd and O concentration for the stoichiometry and nonstoichiometry of the (U 1-yNd y)O 2±x solid solution was verified.« less

Lattice matched crystalline substrates for cubic nitride semiconductor growth

DOEpatents

Norman, Andrew G; Ptak, Aaron J; McMahon, William E

2015-02-24

Disclosed embodiments include methods of fabricating a semiconductor layer or device and devices fabricated thereby. The methods include, but are not limited to, providing a substrate having a cubic crystalline surface with a known lattice parameter and growing a cubic crystalline group III-nitride alloy layer on the cubic crystalline substrate by coincident site lattice matched epitaxy. The cubic crystalline group III-nitride alloy may be prepared to have a lattice parameter (a') that is related to the lattice parameter of the substrate (a). The group III-nitride alloy may be a cubic crystalline In.sub.xGa.sub.yAl.sub.1-x-yN alloy. The lattice parameter of the In.sub.xGa.sub.yAl.sub.1-x-yN or other group III-nitride alloy may be related to the substrate lattice parameter by (a')= 2(a) or (a')=(a)/ 2. The semiconductor alloy may be prepared to have a selected band gap.

FAST TRACK COMMUNICATION: Ground-state fidelity and entanglement entropy for the quantum three-state Potts model in one spatial dimension

NASA Astrophysics Data System (ADS)

Dai, Yan-Wei; Hu, Bing-Quan; Zhao, Jian-Hui; Zhou, Huan-Qiang

2010-09-01

The ground-state fidelity per lattice site is computed for the quantum three-state Potts model in a transverse magnetic field on an infinite-size lattice in one spatial dimension in terms of the infinite matrix product state algorithm. It is found that, on the one hand, a pinch point is identified on the fidelity surface around the critical point, and on the other hand, the ground-state fidelity per lattice site exhibits bifurcations at pseudo critical points for different values of the truncation dimension, which in turn approach the critical point as the truncation dimension becomes large. This implies that the ground-state fidelity per lattice site enables us to capture spontaneous symmetry breaking when the control parameter crosses the critical value. In addition, a finite-entanglement scaling of the von Neumann entropy is performed with respect to the truncation dimension, resulting in a precise determination of the central charge at the critical point. Finally, we compute the transverse magnetization, from which the critical exponent β is extracted from the numerical data.

The history of the Universe is an elliptic curve

NASA Astrophysics Data System (ADS)

Coquereaux, Robert

2015-06-01

Friedmann-Lemaître equations with contributions coming from matter, curvature, cosmological constant, and radiation, when written in terms of conformal time u rather than in terms of cosmic time t, can be solved explicitly in terms of standard Weierstrass elliptic functions. The spatial scale factor, the temperature, the densities, the Hubble function, and almost all quantities of cosmological interest (with the exception of t itself) are elliptic functions of u, in particular they are bi-periodic with respect to a lattice of the complex plane, when one takes u complex. After recalling the basics of the theory, we use these explicit expressions, as well as the experimental constraints on the present values of density parameters (we choose for the curvature density a small value in agreement with experimental bounds) to display the evolution of the main cosmological quantities for one real period 2{{ω }r} of conformal time (the cosmic time t ‘never ends’ but it goes to infinity for a finite value {{u}f}\\lt 2{{ω }r} of u). A given history of the Universe, specified by the measured values of present-day densities, is associated with a lattice in the complex plane, or with an elliptic curve, and therefore with two Weierstrass invariants {{g}2},{{g}3}. Using the same experimental data we calculate the values of these invariants, as well as the associated modular parameter and the corresponding Klein j-invariant. If one takes the flat case k = 0, the lattice is only defined up to homotheties, and if one, moreover, neglects the radiation contribution, the j-invariant vanishes and the corresponding modular parameter τ can be chosen in one corner of the standard fundamental domain of the modular group (equihanharmonic case: τ =exp (2iπ /3)). Several exact—i.e., non-numerical—results of independent interest are obtained in that case.

Gradient changes in structural condition of the B2 phase of NiTi surface layers after electron-beam treatments

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

Meisner, Ludmila L., E-mail: llm@ispms.tsc.ru, E-mail: egu@ispms.tsc.ru; Gudimova, Ekaterina Yu., E-mail: llm@ispms.tsc.ru, E-mail: egu@ispms.tsc.ru; Ostapenko, Marina G., E-mail: artifact@ispms.tsc.ru

2014-11-14

Structural conditions of the B2 phase of the Ti{sub 49.5}Ni{sub 50.5} alloy surface layers before and after electron-beam treatments (pulse duration τ = 150 μs, number of pulses n = 5, beam energy density E ≤ 20 J/cm{sup 2}) were studied by X-ray diffraction analysis. Analysis of the X-ray patterns demonstrates that surface layers modified by electron beam treatment contain phase with B2{sup surf} structure. It is revealed that the lattice parameter of the B2{sup surf} phase in the surface (modified) layer is also higher than the lattice parameter of the B2 phase in the underlying layer (a{sub B2} = 3.0159±0.0005). Themore » values of lattice parameter of phase B2{sup surf} amounted a{sub B2}{sup surf} = 3.0316±0.0005 Å and a{sub B2}{sup surf} = 3.0252±0.0005 Å, for the specimens after electron-beam treatment at E{sub 1} = 15 J/cm{sup 2} and E{sub 2} = 20 J/cm{sup 2}, respectively. Inflated lattice parameters a{sub B2}{sup surf} are associated with changes in the chemical composition and the presence of residual stresses in the surface region of the samples after electron-beam treatments.« less

Parametrization of semiempirical models against ab initio crystal data: evaluation of lattice energies of nitrate salts.

PubMed

Beaucamp, Sylvain; Mathieu, Didier; Agafonov, Viatcheslav

2005-09-01

A method to estimate the lattice energies E(latt) of nitrate salts is put forward. First, E(latt) is approximated by its electrostatic component E(elec). Then, E(elec) is correlated with Mulliken atomic charges calculated on the species that make up the crystal, using a simple equation involving two empirical parameters. The latter are fitted against point charge estimates of E(elec) computed on available X-ray structures of nitrate crystals. The correlation thus obtained yields lattice energies within 0.5 kJ/g from point charge values. A further assessment of the method against experimental data suggests that the main source of error arises from the point charge approximation.

Characterization of Mg-containing hydroxyapatites synthesized by combustion method

NASA Astrophysics Data System (ADS)

Kaygili, Omer; Keser, Serhat; Bulut, Niyazi; Ates, Tankut

2018-05-01

In the present paper, Mg-substituted hydroxyapatites with the morphology, composed of the stacked plate- and rod-like structures, were prepared at the temperature of 600 °C by combustion method using glycerine as a fuel. A significant decrease in the crystallite size values calculated for both Scherrer and Williamson-Hall methods is found. The crystallinity, lattice parameter of a, stress and anisotropic energy density values decreased by adding of Mg, whereas the lattice strain increased. The amount of HAp phase decreases with increasing amount of Mg and the β-tricalcium phosphate content increases. Mg incorporation the apatitic structure was detected. Depending on the increase in Mg content, Ca-deficiency was observed.

Study of diffusion of wave packets in a square lattice under external fields along the discrete nonlinear Schrödinger equation

NASA Astrophysics Data System (ADS)

de Brito, P. E.; Nazareno, H. N.

2012-09-01

The object of the present work is to analyze the effect of nonlinearity on wave packet propagation in a square lattice subject to a magnetic and an electric field in the Hall configuration, by using the Discrete Nonlinear Schrödinger Equation (DNLSE). In previous works we have shown that without the nonlinear term, the presence of the magnetic field induces the formation of vortices that remain stationary, while a wave packet is introduced in the system. As for the effect of an applied electric field, it was shown that the vortices propagate in a direction perpendicular to the electric field, similar behavior as presented in the classical treatment, we provide a quantum mechanics explanation for that. We have performed the calculations considering first the action of the magnetic field as well as the nonlinearity. The results indicate that for low values of the nonlinear parameter U the vortices remain stationary while preserving the form. For greater values of the parameter the picture gets distorted, the more so, the greater the nonlinearity. As for the inclusion of the electric field, we note that for small U, the wave packet propagates perpendicular to the applied field, until for greater values of U the wave gets partially localized in a definite region of the lattice. That is, for strong nonlinearity the wave packet gets partially trapped, while the tail of it can propagate through the lattice. Note that this tail propagation is responsible for the over-diffusion for long times of the wave packet under the action of an electric field. We have produced short films that show clearly the time evolution of the wave packet, which can add to the understanding of the dynamics.

Bicollinear antiferromagnetic order, monoclinic distortion, and reversed resistivity anisotropy in FeTe as a result of spin-lattice coupling

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

Bishop, Christopher B.; Moreo, Adriana; Dagotto, Elbio

2016-09-08

The bicollinear antiferromagnetic order experimentally observed in FeTe is shown to be stabilized by the coupling g ~ 12 between monoclinic lattice distortions and the spin-nematic order parameter with B 2g symmetry, within a three-orbital spin-fermion model studied with Monte Carlo techniques. A finite but small value of g ~ 12 is required, with a concomitant lattice distortion compatible with experiments, and a tetragonal-monoclinic transition strongly first order. Remarkably, the bicollinear state found here displays a planar resistivity with the reversed puzzling anisotropy discovered in transport experiments. Orthorhombic distortions are also incorporated, and phase diagrams interpolating between pnictides and chalcogenidesmore » are presented. Here, we conclude that the spin-lattice coupling we introduce is sufficient to explain the challenging properties of FeTe.« less

Coupled matter-wave solitons in optical lattices

NASA Astrophysics Data System (ADS)

Golam Ali, Sk; Talukdar, B.

2009-06-01

We make use of a potential model to study the dynamics of two coupled matter-wave or Bose-Einstein condensate (BEC) solitons loaded in optical lattices. With separate attention to linear and nonlinear lattices we find some remarkable differences for response of the system to effects of these lattices. As opposed to the case of linear optical lattice (LOL), the nonlinear lattice (NOL) can be used to control the mutual interaction between the two solitons. For a given lattice wave number k, the effective potentials in which the two solitons move are such that the well (Veff(NOL)), resulting from the juxtaposition of soliton interaction and nonlinear lattice potential, is deeper than the corresponding well Veff(LOL). But these effective potentials have opposite k dependence in the sense that the depth of Veff(LOL) increases as k increases and that of Veff(NOL) decreases for higher k values. We verify that the effectiveness of optical lattices to regulate the motion of the coupled solitons depends sensitively on the initial locations of the motionless solitons as well as values of the lattice wave number. For both LOL and NOL the two solitons meet each other due to mutual interaction if their initial locations are taken within the potential wells with the difference that the solitons in the NOL approach each other rather rapidly and take roughly half the time to meet as compared with the time needed for such coalescence in the LOL. In the NOL, the soliton profiles can move freely and respond to the lattice periodicity when the separation between their initial locations are as twice as that needed for a similar free movement in the LOL. We observe that, in both cases, slow tuning of the optical lattices by varying k with respect to a time parameter τ drags the oscillatory solitons apart to take them to different locations. In our potential model the oscillatory solitons appear to propagate undistorted. But a fully numerical calculation indicates that during evolution they exhibit decay and revival.

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.

Standard Reference Material (SRM 1990) for Single Crystal Diffractometer Alignment

USGS Publications Warehouse

Wong-Ng, W.; Siegrist, T.; DeTitta, G.T.; Finger, L.W.; Evans, H.T.; Gabe, E.J.; Enright, G.D.; Armstrong, J.T.; Levenson, M.; Cook, L.P.; Hubbard, C.R.

2001-01-01

An international project was successfully completed which involved two major undertakings: (1) a round-robin to demonstrate the viability of the selected standard and (2) the certification of the lattice parameters of the SRM 1990, a Standard Reference Material?? for single crystal diffractometer alignment. This SRM is a set of ???3500 units of Cr-doped Al2O3, or ruby spheres [(0 420.011 mole fraction % Cr (expanded uncertainty)]. The round-robin consisted of determination of lattice parameters of a pair of crystals' the ruby sphere as a standard, and a zeolite reference to serve as an unknown. Fifty pairs of crystals were dispatched from Hauptman-Woodward Medical Research Institute to volunteers in x-ray laboratories world-wide. A total of 45 sets of data was received from 32 laboratories. The mean unit cell parameters of the ruby spheres was found to be a=4.7608 A?? ?? 0.0062 A??, and c=12.9979 A?? ?? 0.020 A?? (95 % intervals of the laboratory means). The source of errors of outlier data was identified. The SRM project involved the certification of lattice parameters using four well-aligned single crystal diffractometers at (Bell Laboratories) Lucent Technologies and at NRC of Canada (39 ruby spheres), the quantification of the Cr content using a combined microprobe and SEM/EDS technique, and the evaluation of the mosaicity of the ruby spheres using a double-crystal spectrometry method. A confirmation of the lattice parameters was also conducted using a Guinier-Ha??gg camera. Systematic corrections of thermal expansion and refraction corrections were applied. These rubies_ are rhombohedral, with space group R3c. The certified mean unit cell parameters are a=4.76080 ?? 0.00029 A??, and c=12 99568 A?? ?? 0.00087 A?? (expanded uncertainty). These certified lattice parameters fall well within the results of those obtained from the international round-robin study. The Guinier-Ha??gg transmission measurements on five samples of powdered rubies (a=4.7610 A?? ?? 0.0013 A??, and c=12.9954 A?? ?? 0.0034 A??) agreed well with the values obtained from the single crystal spheres.

Standard Reference Material (SRM 1990) For Single Crystal Diffractometer Alignment

PubMed Central

Wong-Ng, W.; Siegrist, T.; DeTitta, G. T.; Finger, L. W.; Evans, H. T.; Gabe, E. J.; Enright, G. D.; Armstrong, J. T.; Levenson, M.; Cook, L. P.; Hubbard, C. R.

2001-01-01

An international project was successfully completed which involved two major undertakings: (1) a round-robin to demonstrate the viability of the selected standard and (2) the certification of the lattice parameters of the SRM 1990, a Standard Reference Material® for single crystal diffractometer alignment. This SRM is a set of ≈3500 units of Cr-doped Al2O3, or ruby spheres [(0.420.011 mole fraction % Cr (expanded uncertainty)]. The round-robin consisted of determination of lattice parameters of a pair of crystals: the ruby sphere as a standard, and a zeolite reference to serve as an unknown. Fifty pairs of crystals were dispatched from Hauptman-Woodward Medical Research Institute to volunteers in x-ray laboratories world-wide. A total of 45 sets of data was received from 32 laboratories. The mean unit cell parameters of the ruby spheres was found to be a=4.7608 ű0.0062 Å, and c=12.9979 ű0.020 Å (95 % intervals of the laboratory means). The source of errors of outlier data was identified. The SRM project involved the certification of lattice parameters using four well-aligned single crystal diffractometers at (Bell Laboratories) Lucent Technologies and at NRC of Canada (39 ruby spheres), the quantification of the Cr content using a combined microprobe and SEM/EDS technique, and the evaluation of the mosaicity of the ruby spheres using a double-crystal spectrometry method. A confirmation of the lattice parameters was also conducted using a Guinier-Hägg camera. Systematic corrections of thermal expansion and refraction corrections were applied. These rubies– are rhombohedral, with space group R3¯c. The certified mean unit cell parameters are a=4.76080±0.00029 Å, and c=12.99568 ű0.00087 Å (expanded uncertainty). These certified lattice parameters fall well within the results of those obtained from the international round-robin study. The Guinier-Hägg transmission measurements on five samples of powdered rubies (a=4.7610 ű0.0013 Å, and c = 12.9954 ű0.0034 Å) agreed well with the values obtained from the single crystal spheres. PMID:27500067

Characterizing a four-qubit planar lattice for arbitrary error detection

NASA Astrophysics Data System (ADS)

Chow, Jerry M.; Srinivasan, Srikanth J.; Magesan, Easwar; Córcoles, A. D.; Abraham, David W.; Gambetta, Jay M.; Steffen, Matthias

2015-05-01

Quantum error correction will be a necessary component towards realizing scalable quantum computers with physical qubits. Theoretically, it is possible to perform arbitrarily long computations if the error rate is below a threshold value. The two-dimensional surface code permits relatively high fault-tolerant thresholds at the ~1% level, and only requires a latticed network of qubits with nearest-neighbor interactions. Superconducting qubits have continued to steadily improve in coherence, gate, and readout fidelities, to become a leading candidate for implementation into larger quantum networks. Here we describe characterization experiments and calibration of a system of four superconducting qubits arranged in a planar lattice, amenable to the surface code. Insights into the particular qubit design and comparison between simulated parameters and experimentally determined parameters are given. Single- and two-qubit gate tune-up procedures are described and results for simultaneously benchmarking pairs of two-qubit gates are given. All controls are eventually used for an arbitrary error detection protocol described in separate work [Corcoles et al., Nature Communications, 6, 2015].

Biased and greedy random walks on two-dimensional lattices with quenched randomness: The greedy ant within a disordered environment

NASA Astrophysics Data System (ADS)

Mitran, T. L.; Melchert, O.; Hartmann, A. K.

2013-12-01

The main characteristics of biased greedy random walks (BGRWs) on two-dimensional lattices with real-valued quenched disorder on the lattice edges are studied. Here the disorder allows for negative edge weights. In previous studies, considering the negative-weight percolation (NWP) problem, this was shown to change the universality class of the existing, static percolation transition. In the presented study, four different types of BGRWs and an algorithm based on the ant colony optimization heuristic were considered. Regarding the BGRWs, the precise configurations of the lattice walks constructed during the numerical simulations were influenced by two parameters: a disorder parameter ρ that controls the amount of negative edge weights on the lattice and a bias strength B that governs the drift of the walkers along a certain lattice direction. The random walks are “greedy” in the sense that the local optimal choice of the walker is to preferentially traverse edges with a negative weight (associated with a net gain of “energy” for the walker). Here, the pivotal observable is the probability that, after termination, a lattice walk exhibits a total negative weight, which is here considered as percolating. The behavior of this observable as function of ρ for different bias strengths B is put under scrutiny. Upon tuning ρ, the probability to find such a feasible lattice walk increases from zero to 1. This is the key feature of the percolation transition in the NWP model. Here, we address the question how well the transition point ρc, resulting from numerically exact and “static” simulations in terms of the NWP model, can be resolved using simple dynamic algorithms that have only local information available, one of the basic questions in the physics of glassy systems.

Multi-Group Formulation of the Temperature-Dependent Resonance Scattering Model and its Impact on Reactor Core Parameters

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

Ghrayeb, Shadi Z.; Ougouag, Abderrafi M.; Ouisloumen, Mohamed

2014-01-01

A multi-group formulation for the exact neutron elastic scattering kernel is developed. It incorporates the neutron up-scattering effects, stemming from lattice atoms thermal motion and accounts for it within the resulting effective nuclear cross-section data. The effects pertain essentially to resonant scattering off of heavy nuclei. The formulation, implemented into a standalone code, produces effective nuclear scattering data that are then supplied directly into the DRAGON lattice physics code where the effects on Doppler Reactivity and neutron flux are demonstrated. The correct accounting for the crystal lattice effects influences the estimated values for the probability of neutron absorption and scattering,more » which in turn affect the estimation of core reactivity and burnup characteristics. The results show an increase in values of Doppler temperature feedback coefficients up to -10% for UOX and MOX LWR fuels compared to the corresponding values derived using the traditional asymptotic elastic scattering kernel. This paper also summarizes the results done on this topic to date.« less

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

Lee, Seung Min; Knight, Travis W.; Voit, Stwart L.

The solid solution of (U1-yFPy)O- 2±x, has the same fluorite structure as UO 2±x lambda, and the lattice parameter is affected by dissolved fission product and oxygen concentrations. We investigated the relation between the lattice parameter and the concentrations of neodymium and oxygen in the fluorite structure of (U 1-yNd y)O 2±x using X-ray diffraction. Moreover, the lattice parameter behavior in the (U 1-yNd y)O 2±x, solid solution shows a linear change as a function of the oxygen-to-metal ratio and solubility of neodymium. The lattice parameter depends on the radii of ions forming the fluorite structure and also can bemore » expressed by a particular rule (modified Vegard's law). Furthermore, the numerical analyses of the lattice parameters for the stoichiometric and nonstoichionietric solid solutions were conducted, and the lattice parameter model for the (U1-yNdy)O 2±x, solid solution was assessed. There is a very linear relationship between the lattice parameter and the Nd and O concentration for the stoichiometry and nonstoichiometry of the (U 1-yNd y)O 2±x solid solution was verified.« less

HQE parameters from unquenched lattice data on pseudoscalar and vector heavy-light meson masses

NASA Astrophysics Data System (ADS)

Gambino, Paolo; Melis, Aurora; Simula, Silvano

2018-03-01

We present a new lattice determination of some of the parameters appearing both in the Operator Product Expansion (OPE) analysis of the inclusive semileptonic B-meson decays and in the Heavy Quark Expansion (HQE) of the pseudoscalar (PS) and vector (V) heavy-light meson masses. We perform a lattice QCD (LQCD) computation of PS and V heavy-light meson masses for heavy-quark masses mh in the range from mcphys to ≃ 4mbphys. We employed the Nf = 2 + 1 + 1 gauge configurations of the European Twisted Mass Collaboration (ETMC) at three values of the lattice spacing a ≃ (0.062,0.082,0.089) fm with pion masses in the range Mπ ≃ (210 - 450) MeV. The heavy-quark mass is simulated directly on the lattice up to ≃ 3mcphys. The interpolation to the physical mbphys is performed using the ETMC ratio method and adopting the kinetic mass scheme. We obtain mbkin (1 GeV) = 4.61(20) GeV (m̅b(m̅b) = 4.26(18) GeV in the MS scheme). The lattice data are analyzed in terms of the HQE and the matrix elements of dimension-4 and dimension-5 operators are extracted with good precision, namely: Λ¯ = 0.552(26) GeV, μπ2 = 0.321(32) GeV2 and μG2(mb) = 0.253(25)GeV2. The data also allow for an estimate of the dimension-6 operator matrix elements.

Effect of the Chemical State of the Surface on the Relaxation of the Surface Shell Atoms in SiC and GaN Nanocrystals

NASA Technical Reports Server (NTRS)

Palosz, B.; Grzanka, E.; Stelmakh, S.; Pielaszek, R.; Bismayer, U.; Weber, H. P.; Janik, J. F.; Palosz, W.; Curreri, Peter A. (Technical Monitor)

2002-01-01

The effect of the chemical state of the surface of nanoparticles on the relaxation in the near-surface layer was examined using the concept of the apparent lattice parameter (alp) determined for different diffraction vectors Q. The apparent lattice parameter is a lattice parameter determined either from an individual Bragg reflection, or from a selected region of the diffraction pattern. At low diffraction vectors the Bragg peak positions are affected mainly by the structure of the near-surface layer, while at high Q-values only the interior of the nano-grain contributes to the diffraction pattern. Following the measurements on raw (as prepared) powders we investigated powders cleaned by annealing at 400C under vacuum, and the same powders wetted with water. Theoretical alp-Q plots showed that the structure of the surface layer depends on the sample treatment. Semi-quantitative analysis based on the comparison of the experimental and theoretical alp-Q plots was performed. Theoretical alp-Q relations were obtained from the diffraction patterns calculated for models of nanocrystals with a strained surface layer using the Debye functions.

Convergence characteristics of nonlinear vortex-lattice methods for configuration aerodynamics

NASA Technical Reports Server (NTRS)

Seginer, A.; Rusak, Z.; Wasserstrom, E.

1983-01-01

Nonlinear panel methods have no proof for the existence and uniqueness of their solutions. The convergence characteristics of an iterative, nonlinear vortex-lattice method are, therefore, carefully investigated. The effects of several parameters, including (1) the surface-paneling method, (2) an integration method of the trajectories of the wake vortices, (3) vortex-grid refinement, and (4) the initial conditions for the first iteration on the computed aerodynamic coefficients and on the flow-field details are presented. The convergence of the iterative-solution procedure is usually rapid. The solution converges with grid refinement to a constant value, but the final value is not unique and varies with the wing surface-paneling and wake-discretization methods within some range in the vicinity of the experimental result.

Effect of plasma absorption on dust lattice waves in hexagonal dust crystals

NASA Astrophysics Data System (ADS)

Kerong, HE; Hui, CHEN; Sanqiu, LIU

2018-04-01

In the present paper, the effect of plasma absorption on lattice waves in 2D hexagonal dust crystals is investigated. The dispersion relations with the effect of plasma absorption are derived. It is found that the temperature effect (electron-to-ion temperature ratio τ) enhances the frequency of the dust lattice waves, while the spatial effect (dimensionless Debye shielding parameter \\tilde{κ }) weakens the frequency of the dust lattice waves. In addition, the system stabilities under the conditions of plasma absorption are studied. It is found that the temperature effect narrows the range of instability, while the spatial effect extends this range. And the range of instability is calculated, i.e. the system will always in the stable state regardless of the value of \\tilde{κ } when τ > 3.5. However, the system will be unstable when τ = 1 and \\tilde{κ }> 4.1.

Phase transition in 2-d system of quadrupoles on square lattice with anisotropic field

NASA Astrophysics Data System (ADS)

Sallabi, A. K.; Alkhttab, M.

2014-12-01

Monte Carlo method is used to study a simple model of two-dimensional interacting quadrupoles on ionic square lattice with anisotropic strength provided by the ionic lattice. Order parameter, susceptibility and correlation function data, show that this system form an ordered structure with p(2×1) symmetry at low temperature. The p(2×1) structure undergoes an order-disorder phase transition into disordered (1×1) phase at 8.3K. The two-point correlation function show exponential dependence on distance both above and below the transition temperature. At Tc the two-point correlation function shows a power law dependence on distance, e.g. C(r) ~ 1η. The value of the exponent η at Tc shows small deviation from the Ising value and indicates that this system falls into the same universality class as the XY model with cubic anisotropy. This model can be applied to prototypical quadrupoles physisorbed systems as N2 on NaCl(100).

Integrable dissipative exclusion process: Correlation functions and physical properties

NASA Astrophysics Data System (ADS)

Crampe, N.; Ragoucy, E.; Rittenberg, V.; Vanicat, M.

2016-09-01

We study a one-parameter generalization of the symmetric simple exclusion process on a one-dimensional lattice. In addition to the usual dynamics (where particles can hop with equal rates to the left or to the right with an exclusion constraint), annihilation and creation of pairs can occur. The system is driven out of equilibrium by two reservoirs at the boundaries. In this setting the model is still integrable: it is related to the open XXZ spin chain through a gauge transformation. This allows us to compute the full spectrum of the Markov matrix using Bethe equations. We also show that the stationary state can be expressed in a matrix product form permitting to compute the multipoints correlation functions as well as the mean value of the lattice and the creation-annihilation currents. Finally, the variance of the lattice current is computed for a finite-size system. In the thermodynamic limit, it matches the value obtained from the associated macroscopic fluctuation theory.

Modified screening interaction potential on dust lattice waves in dusty plasma ring

NASA Astrophysics Data System (ADS)

He, Kerong; Chen, Hui; Liu, Sanqiu

2017-05-01

In the present paper, the modified screening interaction potential was adopted to investigate the dust lattice waves in dusty ring. Firstly, the influence of parameter ε on the modified screening interaction potential was analyzed; and it was found that the parameter ε has a long-range effect on the pairwise interaction between the particles. Secondly, the dispersion relations of longitudinal and transverse waves are obtained, and the effect of long-range action parameter ε, dimensionless lattice parameter α and dimensionless shielding parameter \\tilde{κ } on the dust lattice waves propagation in dusty ring are studied. Some interesting phenomena, such as the coupling of longitudinal and transverse waves, and instabilities of transverse waves are found, which are in good agreement with some previous works. Finally, the transverse wave instabilities and the relevant critical lattice parameter αc are presented and discussed.

Solution on the Bethe lattice of a hard core athermal gas with two kinds of particles.

PubMed

Oliveira, Tiago J; Stilck, Jürgen F

2011-11-14

Athermal lattice gases of particles with first neighbor exclusion have been studied for a long time as simple models exhibiting a fluid-solid transition. At low concentration the particles occupy randomly both sublattices, but as the concentration is increased one of the sublattices is occupied preferentially. Here, we study a mixed lattice gas with excluded volume interactions only in the grand-canonical formalism with two kinds of particles: small ones, which occupy a single lattice site and large ones, which, when placed on a site, do not allow other particles to occupy its first neighbors also. We solve the model on a Bethe lattice of arbitrary coordination number q. In the parameter space defined by the activities of both particles, at low values of the activity of small particles (z(1)) we find a continuous transition from the fluid to the solid phase as the activity of large particles (z(2)) is increased. At higher values of z(1) the transition becomes discontinuous, both regimes are separated by a tricritical point. The critical line has a negative slope at z(1) = 0 and displays a minimum before reaching the tricritical point, so that a re-entrant behavior is observed for constant values of z(2) in the region of low density of small particles. The isobaric curves of the total density of particles as a function of the density or the activity of small particles show a minimum in the fluid phase. © 2011 American Institute of Physics

Nonperturbative evaluation of the physical classical velocity in the lattice heavy quark effective theory

NASA Astrophysics Data System (ADS)

Mandula, Jeffrey E.; Ogilvie, Michael C.

1998-02-01

In the lattice formulation of heavy quark effective theory, the value of the ``classical velocity'' v, as defined through the separation of the four-momentum of a heavy quark into a part proportional to the heavy quark mass and a residual part that remains finite in the heavy quark limit (P=Mv+p), is different from its value as it appears in the bare heavy quark propagator [S-1(p)=v.p]. The origin of the difference, which is effectively a lattice-induced renormalization, is the reduction of Lorentz [or O(4)] invariance to (hyper)cubic invariance. The renormalization is finite and depends specifically on the form of the discretization of the reduced heavy quark Dirac equation. For the forward time, centered space discretization, we compute this renormalization nonperturbatively, using an ensemble of lattices at β=6.1 provided by the Fermilab ACP-MAPS Collaboration. The calculation makes crucial use of a variationally optimized smeared operator for creating composite heavy-light mesons. It has the property that its propagator achieves an asymptotic plateau in just a few Euclidean time steps. For comparison, we also compute the shift perturbatively, to one loop in lattice perturbation theory. The nonperturbative calculation of the leading multiplicative shift in the classical velocity is considerably different from the one-loop estimate and indicates that for the above parameters v--> is reduced by about 10-13 %.

Hybrid Defect Phase Transition: Renormalization Group and Monte Carlo Analysis

NASA Astrophysics Data System (ADS)

Kaufman, Miron; Diep, H. T.

2010-03-01

For the q-state Potts model with 2 < q <= 4 on the square lattice with a defect line, the order parameter on the defect line jumps discontinuously from zero to a nonzero value while the defect energy varies continuously with the temperature at the critical temperature. Monte-Carlo simulations (H. T. Diep, M. Kaufman, Phys Rev E 2009) of the q-state Potts model on a square lattice with a line of defects verify the renormalization group prediction (M. Kaufman, R. B. Griffiths, Phys Rev B 1982) on the occurrence of the hybrid transition on the defect line. This is interesting since for those q values the bulk transition is continuous. This hybrid (continuous - discontinuous) defect transition is induced by the infinite range correlations at the bulk critical point.

Structure and magnetization of Co4N thin film

NASA Astrophysics Data System (ADS)

Pandey, Nidhi; Gupta, Mukul; Gupta, Rachana; Rajput, Parasmani; Stahn, Jochen

2018-02-01

In this work, we studied the local structure and the magnetization of Co4N thin films deposited by a reactive dc magnetron sputtering process. The interstitial incorporation of N atoms in a fcc Co lattice is expected to expand the structure. This expansion yields interesting magnetic properties e.g. a larger magnetic moment (than Co) and a very high value of spin polarization ratio in Co4N . By optimizing the growth conditions, we prepared Co4N film having lattice parameter close to its theoretically predicted value. The N concentration was measured using secondary ion mass spectroscopy. Detailed magnetization measurements using bulk magnetization method and polarized neutron reflectivity confirm that the magnetic moment of Co in Co4N is higher than that of Co.

Analysis of Short and Long Range Atomic Order in Nanocrystalline Diamonds with Application of Powder Diffractometry

NASA Technical Reports Server (NTRS)

Palosz, B.; Grzanka, E.; Stelmakh, S.; Pielaszek, R.; Bismayer, U.; Neuefiend, J.; Weber, H.-P.; Proffen, T.; VonDreele, R.; Palosz, W.;

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

Mao, Zhu; Wang, Fan; Lin, Jung-Fu

In this study, we performed synchrotron X-ray diffraction (XRD) and Mössbauer spectroscopy (SMS) measurements on two single-crystal bridgmanite samples [ Embedded Image and Embedded Image ] to investigate the combined effect of Fe and Al on the hyperfine parameters, lattice parameters, and equation of state (EoS) of bridgmanite up to 130 GPa. Our SMS results show that Fe2+ and Fe3+ in Bm6 and Al-Bm11 are predominantly located in the large pseudo-dodecahedral sites (A-site) at lower-mantle pressures. The observed drastic increase in the hyperfine quadrupole splitting (QS) between 13 and 32 GPa can be associated with an enhanced local distortion ofmore » the A-site Fe2+ in Bm6. In contrast to Bm6, the enhanced lattice distortion and the presence of extremely high QS values of Fe2+ are not observed in Al-Bm11 at high pressures. Our results here support the notion that the occurrence of the extremely high QS component of approximately 4 mm/s in bridgmanite is due to the lattice distortion in the high-spin (HS) A-site Fe2+, instead of the occurrence of the intermediate-spin state. Both A-site Fe2+ and Fe3+ in Bm6 and Al-Bm11 remain in the HS state at lower-mantle pressures. Together with XRD results, we present the first experimental evidence that the enhanced lattice distortion of A-site Fe2+ does not cause any detectable variation in the EoS parameters, but is associated with anomalous variations in the bond length, tilting angle, and shear strain in the octahedra of Bm6. Analysis of the obtained EoS parameters of bridgmanite at lower-mantle pressures indicates that the substitution of Fe in bridgmanite will cause an enhanced density and a reduced bulk sound velocity (VΦ), whereas the Al and Fe substitution has a reduced effect on density and a negligible effect on VΦ. These experimental results provide new insight into the correlation between lattice, hyperfine, and EoS parameters of bridgmanite in the Earth’s lower mantle.« less

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

A new approximate sum rule for bulk alloy properties

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Ferrante, John

1991-01-01

A new, approximate sum rule is introduced for determining bulk properties of multicomponent systems, in terms of the pure components properties. This expression is applied for the study of lattice parameters, cohesive energies, and bulk moduli of binary alloys. The correct experimental trends (i.e., departure from average values) are predicted in all cases.

Lattice parameters guide superconductivity in iron-arsenides

NASA Astrophysics Data System (ADS)

Konzen, Lance M. N.; Sefat, Athena S.

2017-03-01

The discovery of superconducting materials has led to their use in technological marvels such as magnetic-field sensors in MRI machines, powerful research magnets, short transmission cables, and high-speed trains. Despite such applications, the uses of superconductors are not widespread because they function much below room-temperature, hence the costly cooling. Since the discovery of Cu- and Fe-based high-temperature superconductors (HTS), much intense effort has tried to explain and understand the superconducting phenomenon. While no exact explanations are given, several trends are reported in relation to the materials basis in magnetism and spin excitations. In fact, most HTS have antiferromagnetic undoped ‘parent’ materials that undergo a superconducting transition upon small chemical substitutions in them. As it is currently unclear which ‘dopants’ can favor superconductivity, this manuscript investigates crystal structure changes upon chemical substitutions, to find clues in lattice parameters for the superconducting occurrence. We review the chemical substitution effects on the crystal lattice of iron-arsenide-based crystals (2008 to present). We note that (a) HTS compounds have nearly tetragonal structures with a-lattice parameter close to 4 Å, and (b) superconductivity can depend strongly on the c-lattice parameter changes with chemical substitution. For example, a decrease in c-lattice parameter is required to induce ‘in-plane’ superconductivity. The review of lattice parameter trends in iron-arsenides presented here should guide synthesis of new materials and provoke theoretical input, giving clues for HTS.

Lattice parameters guide superconductivity in iron-arsenides.

PubMed

Konzen, Lance M N; Sefat, Athena S

2017-03-01

The discovery of superconducting materials has led to their use in technological marvels such as magnetic-field sensors in MRI machines, powerful research magnets, short transmission cables, and high-speed trains. Despite such applications, the uses of superconductors are not widespread because they function much below room-temperature, hence the costly cooling. Since the discovery of Cu- and Fe-based high-temperature superconductors (HTS), much intense effort has tried to explain and understand the superconducting phenomenon. While no exact explanations are given, several trends are reported in relation to the materials basis in magnetism and spin excitations. In fact, most HTS have antiferromagnetic undoped 'parent' materials that undergo a superconducting transition upon small chemical substitutions in them. As it is currently unclear which 'dopants' can favor superconductivity, this manuscript investigates crystal structure changes upon chemical substitutions, to find clues in lattice parameters for the superconducting occurrence. We review the chemical substitution effects on the crystal lattice of iron-arsenide-based crystals (2008 to present). We note that (a) HTS compounds have nearly tetragonal structures with a-lattice parameter close to 4 Å, and (b) superconductivity can depend strongly on the c-lattice parameter changes with chemical substitution. For example, a decrease in c-lattice parameter is required to induce 'in-plane' superconductivity. The review of lattice parameter trends in iron-arsenides presented here should guide synthesis of new materials and provoke theoretical input, giving clues for HTS.

Lattice parameters guide superconductivity in iron-arsenides

DOE PAGES

Konzen, Lance M. N.; Sefat, Athena S.

2017-01-12

The discovery of superconducting materials has led to their use in modern technological marvels, such as magnetic field sensors in MRI machines, powerful research magnets, and high-speed trains. Despite such applications, the uses of superconductors are not widespread due to high cooling costs. Since the discovery of Cu- and Fe-based high-temperature superconductors (HTS), numerous studies have tried to explain and understand the superconducting phenomenon. While no exact explanations are given, several trends are reported in relation to the materials basis in magnetism and spin excitations. In fact, most HTS have antiferromagnetic undoped ‘parent’ materials that undergo a superconducting transition uponmore » small chemical substitutions in them. As it is currently unclear which ‘dopants’ can favor of superconductivity, this manuscript investigates crystal structure changes upon chemical substitutions, to find clues in lattice parameters for the superconducting occurrence. We review the chemical substitution effects on the crystal lattice of iron-based materials (2008 to present). We note that (a) HTS compounds have nearly tetragonal structures with a-lattice parameter close to 4 Å, and (b) superconductivity can depend strongly on the c-lattice parameter changes with chemical substitution. For example, a decrease in c-lattice parameter is required to induce ‘in-plane’ superconductivity. The review of lattice parameter trends in iron-based superconductors presented here, should guide synthesis of new materials and give clues for superconductivity.« less

Lattice matched semiconductor growth on crystalline metallic substrates

DOEpatents

Norman, Andrew G; Ptak, Aaron J; McMahon, William E

2013-11-05

Methods of fabricating a semiconductor layer or device and said devices are disclosed. The methods include but are not limited to providing a metal or metal alloy substrate having a crystalline surface with a known lattice parameter (a). The methods further include growing a crystalline semiconductor alloy layer on the crystalline substrate surface by coincident site lattice matched epitaxy. The semiconductor layer may be grown without any buffer layer between the alloy and the crystalline surface of the substrate. The semiconductor alloy may be prepared to have a lattice parameter (a') that is related to the lattice parameter (a). The semiconductor alloy may further be prepared to have a selected band gap.

Nonperturbative comparison of clover and highly improved staggered quarks in lattice QCD and the properties of the Φ meson

DOE PAGES

Chakraborty, Bipasha; Davies, C. T. H.; Donald, G. C.; ...

2017-10-02

Here, we compare correlators for pseudoscalar and vector mesons made from valence strange quarks using the clover quark and highly improved staggered quark (HISQ) formalisms in full lattice QCD. We use fully nonperturbative methods to normalise vector and axial vector current operators made from HISQ quarks, clover quarks and from combining HISQ and clover fields. This allows us to test expectations for the renormalisation factors based on perturbative QCD, with implications for the error budget of lattice QCD calculations of the matrix elements of clover-staggeredmore » $b$-light weak currents, as well as further HISQ calculations of the hadronic vacuum polarisation. We also compare the approach to the (same) continuum limit in clover and HISQ formalisms for the mass and decay constant of the $$\\phi$$ meson. Our final results for these parameters, using single-meson correlators and neglecting quark-line disconnected diagrams are: $$m_{\\phi} =$$ 1.023(5) GeV and $$f_{\\phi} = $$ 0.238(3) GeV in good agreement with experiment. These results come from calculations in the HISQ formalism using gluon fields that include the effect of $u$, $d$, $s$ and $c$ quarks in the sea with three lattice spacing values and $$m_{u/d}$$ values going down to the physical point.« less

Lattice parameter evolution in Pt nanoparticles during photo-thermally induced sintering and grain growth

DOE PAGES

Kelly, B.G.; Loether, A.; DiChiara, A. D.; ...

2017-04-20

An in-situ optical pump/x-ray probe technique has been used to study the size dependent lattice parameter of Pt nanoparticles subjected to picosecond duration optical laser pulses. The as-prepared Pt nanoparticles exhibited a contracted lattice parameter consistent with the response of an isolated elastic sphere to a compressive surface stress. During photo-thermally induced sintering and grain growth, however, the Pt lattice parameter did not evolve with the inverse particle size dependence predicted by simple surface stress models. Lastly, the observed behavior could be attributed to the combined effects of a compressive surface/interface stress and a tensile stress arising from intergranular material.

Lattice parameter evolution in Pt nanoparticles during photo-thermally induced sintering and grain growth

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

Kelly, B.G.; Loether, A.; DiChiara, A. D.

An in-situ optical pump/x-ray probe technique has been used to study the size dependent lattice parameter of Pt nanoparticles subjected to picosecond duration optical laser pulses. The as-prepared Pt nanoparticles exhibited a contracted lattice parameter consistent with the response of an isolated elastic sphere to a compressive surface stress. During photo-thermally induced sintering and grain growth, however, the Pt lattice parameter did not evolve with the inverse particle size dependence predicted by simple surface stress models. Lastly, the observed behavior could be attributed to the combined effects of a compressive surface/interface stress and a tensile stress arising from intergranular material.

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 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.

Theory of the lattice Boltzmann Method: Dispersion, Dissipation, Isotropy, Galilean Invariance, and Stability

NASA Technical Reports Server (NTRS)

Lallemand, Pierre; Luo, Li-Shi

2000-01-01

The generalized hydrodynamics (the wave vector dependence of the transport coefficients) of a generalized lattice Boltzmann equation (LBE) is studied in detail. The generalized lattice Boltzmann equation is constructed in moment space rather than in discrete velocity space. The generalized hydrodynamics of the model is obtained by solving the dispersion equation of the linearized LBE either analytically by using perturbation technique or numerically. The proposed LBE model has a maximum number of adjustable parameters for the given set of discrete velocities. Generalized hydrodynamics characterizes dispersion, dissipation (hyper-viscosities), anisotropy, and lack of Galilean invariance of the model, and can be applied to select the values of the adjustable parameters which optimize the properties of the model. The proposed generalized hydrodynamic analysis also provides some insights into stability and proper initial conditions for LBE simulations. The stability properties of some 2D LBE models are analyzed and compared with each other in the parameter space of the mean streaming velocity and the viscous relaxation time. The procedure described in this work can be applied to analyze other LBE models. As examples, LBE models with various interpolation schemes are analyzed. Numerical results on shear flow with an initially discontinuous velocity profile (shock) with or without a constant streaming velocity are shown to demonstrate the dispersion effects in the LBE model; the results compare favorably with our theoretical analysis. We also show that whereas linear analysis of the LBE evolution operator is equivalent to Chapman-Enskog analysis in the long wave-length limit (wave vector k = 0), it can also provide results for large values of k. Such results are important for the stability and other hydrodynamic properties of the LBE method and cannot be obtained through Chapman-Enskog analysis.

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.

Superconductivity in the Penson-Kolb Model on a Triangular Lattice

NASA Astrophysics Data System (ADS)

Ptok, A.; Mierzejewski, M.

2008-07-01

We investigate properties of the two-dimensional Penson-Kolb model with repulsive pair hopping interaction. In the case of a bipartite square lattice this interaction may lead to the η-type pairing, when the phase of superconducting order parameter changes from one lattice site to the neighboring one. We show that this interaction may be responsible for the onset of superconductivity also for a triangular lattice. We discuss the spatial dependence of the superconducting order parameter and demonstrate that the total momentum of the paired electrons is determined by the lattice geometry.

Microstructure and Properties of a Refractory NbCrMo0.5Ta0.5TiZr Alloy (Postprint)

DTIC Science & Technology

2014-04-01

vacuum arc melting. To close shrinkage porosity, it was hot isostatically pressed (HIPd) at T = 1723K and P = 207MPa for 3 h. In both as-solidified and...and 1473 K in a computer-controlled Instron (Instron, Norwood, MA) mechanical testing machine out- fitted with a Brew vacuum furnace and silicon...temperature. For Zr and Ti, the parameter a was extrapolated from elevated temperatures [8]. The calculated ( Calc ) values of the lattice parameter of

Operators and higher genus mirror curves

NASA Astrophysics Data System (ADS)

Codesido, Santiago; Gu, Jie; Mariño, Marcos

2017-02-01

We perform further tests of the correspondence between spectral theory and topological strings, focusing on mirror curves of genus greater than one with nontrivial mass parameters. In particular, we analyze the geometry relevant to the SU(3) relativistic Toda lattice, and the resolved C{^3}/Z_6 orbifold. Furthermore, we give evidence that the correspondence holds for arbitrary values of the mass parameters, where the quantization problem leads to resonant states. We also explore the relation between this correspondence and cluster integrable systems.

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.

Discrete effect on the halfway bounce-back boundary condition of multiple-relaxation-time lattice Boltzmann model for convection-diffusion equations.

PubMed

Cui, Shuqi; Hong, Ning; Shi, Baochang; Chai, Zhenhua

2016-04-01

In this paper, we will focus on the multiple-relaxation-time (MRT) lattice Boltzmann model for two-dimensional convection-diffusion equations (CDEs), and analyze the discrete effect on the halfway bounce-back (HBB) boundary condition (or sometimes called bounce-back boundary condition) of the MRT model where three different discrete velocity models are considered. We first present a theoretical analysis on the discrete effect of the HBB boundary condition for the simple problems with a parabolic distribution in the x or y direction, and a numerical slip proportional to the second-order of lattice spacing is observed at the boundary, which means that the MRT model has a second-order convergence rate in space. The theoretical analysis also shows that the numerical slip can be eliminated in the MRT model through tuning the free relaxation parameter corresponding to the second-order moment, while it cannot be removed in the single-relaxation-time model or the Bhatnagar-Gross-Krook model unless the relaxation parameter related to the diffusion coefficient is set to be a special value. We then perform some simulations to confirm our theoretical results, and find that the numerical results are consistent with our theoretical analysis. Finally, we would also like to point out the present analysis can be extended to other boundary conditions of lattice Boltzmann models for CDEs.

Numerical modelling of effective thermal conductivity for modified geomaterial using lattice element method

NASA Astrophysics Data System (ADS)

Rizvi, Zarghaam Haider; Shrestha, Dinesh; Sattari, Amir S.; Wuttke, Frank

2018-02-01

Macroscopic parameters such as effective thermal conductivity (ETC) is an important parameter which is affected by micro and meso level behaviour of particulate materials, and has been extensively examined in the past decades. In this paper, a new lattice based numerical model is developed to predict the ETC of sand and modified high thermal backfill material for energy transportation used for underground power cables. 2D and 3D simulations are performed to analyse and detect differences resulting from model simplification. The thermal conductivity of the granular mixture is determined numerically considering the volume and the shape of the each constituting portion. The new numerical method is validated with transient needle measurements and the existing theoretical and semi empirical models for thermal conductivity prediction sand and the modified backfill material for dry condition. The numerical prediction and the measured values are in agreement to a large extent.

Majority-Vote Model with Heterogeneous Agents on Square Lattice

NASA Astrophysics Data System (ADS)

Lima, F. W. S.

2013-11-01

We study a nonequilibrium model with up-down symmetry and a noise parameter q known as majority-vote model (MVM) of [M. J. Oliveira, J. Stat. Phys.66, 273 (1992)] with heterogeneous agents on square lattice (SL). By Monte Carlo (MC) simulations and finite-size scaling relations, the critical exponents β/ν, γ/ν and 1/ν and points qc and U* are obtained. After extensive simulations, we obtain β/ν = 0.35(1), γ/ν = 1.23(8) and 1/ν = 1.05(5). The calculated values of the critical noise parameter and Binder cumulant are qc = 0.1589(4) and U* = 0.604(7). Within the error bars, the exponents obey the relation 2β/ν + γ/ν = 2 and the results presented here demonstrate that the MVM heterogeneous agents belongs to a different universality class than the nonequilibrium MVM with homogeneous agents on SL.

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.

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.

Confronting effective models for deconfinement in dense quark matter with lattice data

NASA Astrophysics Data System (ADS)

Andersen, Jens O.; Brauner, Tomáš; Naylor, William R.

2015-12-01

Ab initio numerical simulations of the thermodynamics of dense quark matter remain a challenge. Apart from the infamous sign problem, lattice methods have to deal with finite volume and discretization effects as well as with the necessity to introduce sources for symmetry-breaking order parameters. We study these artifacts in the Polyakov-loop-extended Nambu-Jona-Lasinio (PNJL) model and compare its predictions to existing lattice data for cold and dense two-color matter with two flavors of Wilson quarks. To achieve even qualitative agreement with lattice data requires the introduction of two novel elements in the model: (i) explicit chiral symmetry breaking in the effective contact four-fermion interaction, referred to as the chiral twist, and (ii) renormalization of the Polyakov loop. The feedback of the dense medium to the gauge sector is modeled by a chemical-potential-dependent scale in the Polyakov-loop potential. In contrast to previously used analytical Ansätze, we determine its dependence on the chemical potential from lattice data for the expectation value of the Polyakov loop. Finally, we propose adding a two-derivative operator to our effective model. This term acts as an additional source of explicit chiral symmetry breaking, mimicking an analogous term in the lattice Wilson action.

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.

Bose-Einstein condensation in diamond hierarchical lattices.

PubMed

Lyra, M L; de Moura, F A B F; de Oliveira, I N; Serva, M

2014-05-01

The Bose-Einstein condensation of noninteracting particles restricted to move on the sites of hierarchical diamond lattices is investigated. Using a tight-binding single-particle Hamiltonian with properly rescaled hopping amplitudes, we are able to employ an orthogonal basis transformation to exactly map it on a set of decoupled linear chains with sizes and degeneracies written in terms of the network branching parameter q and generation number n. The integrated density of states is shown to have a fractal structure of gaps and degeneracies with a power-law decay at the band bottom. The spectral dimension d(s) coincides with the network topological dimension d(f) = ln(2q)/ln(2). We perform a finite-size scaling analysis of the fraction of condensed particles and specific heat to characterize the critical behavior of the BEC transition that occurs for q > 2 (d(s) > 2). The critical exponents are shown to follow those for lattices with a pure power-law spectral density, with non-mean-field values for q < 8 (d(s) < 4). The transition temperature is shown to grow monotonically with the branching parameter, obeying the relation 1/T(c) = a + b/(q - 2).

Impact of hydrogen and oxygen defects on the lattice parameter of chemical vapor deposited zinc sulfide

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

McCloy, John S.; Wolf, Walter; Wimmer, Erich

2013-01-09

The lattice parameter of cubic chemical vapor deposited (CVD) ZnS with measured oxygen concentrations < 0.6 at.% and hydrogen impurities of < 0.015 at.% have been measured and found to vary between -0.10% and +0.09% relative to the reference lattice parameter (5.4093 Å) of oxygen-free cubic ZnS as reported in the literature. Defects other than substitutional O must be invoked to explain these observed volume changes. The structure and thermodynamic stability of a wide range of native and impurity induced defects in ZnS have been determined by Ab initio calculations. Lattice contraction is caused by S-vacancies, substitutional O on Smore » sites, Zn vacancies, H in S vacancies, peroxy defects, and dissociated water in S-vacancies. The lattice is expanded by interstitial H, H in Zn vacancies, dihydroxy defects, interstitial oxygen, Zn and [ZnHn] complexes (n=1,…,4), interstitial Zn, and S2 dumbbells. Oxygen, though present, likely forms substitutional defects for sulfur resulting in lattice contraction rather than as interstitial oxygen resulting in lattice expansion. It is concluded based on measurement and calculations that excess zinc atoms either at anti-sites (i.e. Zn atoms on S-sites) or possibly as interstitial Zn are responsible for the relative increase of the lattice parameter of commercially produced CVD ZnS.« less

Robustness of a cellular automata model for the HIV infection

NASA Astrophysics Data System (ADS)

Figueirêdo, P. H.; Coutinho, S.; Zorzenon dos Santos, R. M.

2008-11-01

An investigation was conducted to study the robustness of the results obtained from the cellular automata model which describes the spread of the HIV infection within lymphoid tissues [R.M. Zorzenon dos Santos, S. Coutinho, Phys. Rev. Lett. 87 (2001) 168102]. The analysis focused on the dynamic behavior of the model when defined in lattices with different symmetries and dimensionalities. The results illustrated that the three-phase dynamics of the planar models suffered minor changes in relation to lattice symmetry variations and, while differences were observed regarding dimensionality changes, qualitative behavior was preserved. A further investigation was conducted into primary infection and sensitiveness of the latency period to variations of the model’s stochastic parameters over wide ranging values. The variables characterizing primary infection and the latency period exhibited power-law behavior when the stochastic parameters varied over a few orders of magnitude. The power-law exponents were approximately the same when lattice symmetry varied, but there was a significant variation when dimensionality changed from two to three. The dynamics of the three-dimensional model was also shown to be insensitive to variations of the deterministic parameters related to cell resistance to the infection, and the necessary time lag to mount the specific immune response to HIV variants. The robustness of the model demonstrated in this work reinforce that its basic hypothesis are consistent with the three-stage dynamic of the HIV infection observed in patients.

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

Sokolov, Andrei; Kirianov, Eugene; Zlenko, Albina

The effect of substrates on the magnetic and transport properties of Ni{sub 2}Mn{sub 1.5}In{sub 0.5} ultra-thin films were studied theoretically and experimentally. High quality 8-nm films were grown by laser-assisted molecular beam epitaxy deposition. Magneto-transport measurements revealed that the films undergo electronic structure transformation similar to those of bulk materials at the martensitic transformation. The temperature of the transformation depends strongly on lattice parameters of the substrate. To explain this behavior, we performed DFT calculations on the system and found that different substrates change the relative stability of the ferromagnetic (FM) austenite and ferrimagnetic (FiM) martensite states. We conclude thatmore » the energy difference between the FM austenite and FiM martensite states in Ni{sub 2}Mn{sub 1.5}In{sub 0.5} films grown on MgO (001) substrates is ΔE = 0.20 eV per NiMnIn f.u, somewhat lower compared to ΔE = 0.24 eV in the bulk material with the same lattice parameters. When the lattice parameters of Ni{sub 2}Mn{sub 1.5}In{sub 0.5} film have values close to those of the MgO substrate, the energy difference becomes ΔE = 0.08 eV per NiMnIn f.u. These results suggest the possibility to control the martensitic transition in thin films through substrate engineering.« less

Ground-state ordering of the J1-J2 model on the simple cubic and body-centered cubic lattices

NASA Astrophysics Data System (ADS)

Farnell, D. J. J.; Götze, O.; Richter, J.

2016-06-01

The J1-J2 Heisenberg model is a "canonical" model in the field of quantum magnetism in order to study the interplay between frustration and quantum fluctuations as well as quantum phase transitions driven by frustration. Here we apply the coupled cluster method (CCM) to study the spin-half J1-J2 model with antiferromagnetic nearest-neighbor bonds J1>0 and next-nearest-neighbor bonds J2>0 for the simple cubic (sc) and body-centered cubic (bcc) lattices. In particular, we wish to study the ground-state ordering of these systems as a function of the frustration parameter p =z2J2/z1J1 , where z1 (z2) is the number of nearest (next-nearest) neighbors. We wish to determine the positions of the phase transitions using the CCM and we aim to resolve the nature of the phase transition points. We consider the ground-state energy, order parameters, spin-spin correlation functions, as well as the spin stiffness in order to determine the ground-state phase diagrams of these models. We find a direct first-order phase transition at a value of p =0.528 from a state of nearest-neighbor Néel order to next-nearest-neighbor Néel order for the bcc lattice. For the sc lattice the situation is more subtle. CCM results for the energy, the order parameter, the spin-spin correlation functions, and the spin stiffness indicate that there is no direct first-order transition between ground-state phases with magnetic long-range order, rather it is more likely that two phases with antiferromagnetic long range are separated by a narrow region of a spin-liquid-like quantum phase around p =0.55 . Thus the strong frustration present in the J1-J2 Heisenberg model on the sc lattice may open a window for an unconventional quantum ground state in this three-dimensional spin model.

Bottomonium suppression using a lattice QCD vetted potential

NASA Astrophysics Data System (ADS)

Krouppa, Brandon; Rothkopf, Alexander; Strickland, Michael

2018-01-01

We estimate bottomonium yields in relativistic heavy-ion collisions using a lattice QCD vetted, complex-valued, heavy-quark potential embedded in a realistic, hydrodynamically evolving medium background. We find that the lattice-vetted functional form and temperature dependence of the proper heavy-quark potential dramatically reduces the dependence of the yields on parameters other than the temperature evolution, strengthening the picture of bottomonium as QGP thermometer. Our results also show improved agreement between computed yields and experimental data produced in RHIC 200 GeV /nucleon collisions. For LHC 2.76 TeV /nucleon collisions, the excited states, whose suppression has been used as a vital sign for quark-gluon-plasma production in a heavy-ion collision, are reproduced better than previous perturbatively-motivated potential models; however, at the highest LHC energies our estimates for bottomonium suppression begin to underestimate the data. Possible paths to remedy this situation are discussed.

Phase Formation and Superconductivity of Fe-TUBE Encapsulated and Vacuum-Annealed MgB2

NASA Astrophysics Data System (ADS)

Singh, K. P.; Awana, V. P. S.; Shahabuddin, Md.; Husain, M.; Saxena, R. B.; Nigam, Rashmi; Ansari, M. A.; Gupta, Anurag; Narayan, Himanshu; Halder, S. K.; Kishan, H.

We report optimization of the synthesis parameters viz. heating temperature (TH), and hold time (thold) for vacuum-annealed (10-5 Torr) and LN2 (liquid nitrogen) quenched MgB2 compound. These are single-phase compounds crystallizing in the hexagonal structure (space group P6/mmm) at room temperature. Our XRD results indicated that for phase-pure MgB2, the TH for 10-5 Torr annealed and LN2-quenched samples is 750°C. The right stoichiometry i.e., MgB2 of the compound corresponding to 10-5 Torr and TH of 750°C is found for the hold time (thold) of 2.30 hours. With varying thold from 1-4 hours at fixed TH (750°C) and vacuum (10-5 Torr), the c-lattice parameter decreases first and later increases with thold (hours) before a near saturation, while the a-lattice parameter first increases and later decreases beyond a thold of 2.30 hours. The c/a ratio versus thold plot showed an inverted bell-shaped curve, touching the lowest value of 1.141, which is the reported value for perfect stoichiometry of MgB2. The optimized stoichimetric MgB2 compound exhibited superconductivity at 39.2 K with a transition width of 0.6 K. In conclusion, the synthesis parameters for phase pure stoichimetric vacuum-annealed MgB2 compound are optimized and are compared with widely-reported Ta tube encapsulated samples.

Single crystal EPR and optical studies of paramagnetic ions doped zinc potassium phosphate hexahydrate—Part I: Cu(II)—a case of orthorhombic symmetry

NASA Astrophysics Data System (ADS)

Sambasiva Rao, P.; Rajendiran, T. M.; Venkatesan, R.; Madhu, N.; Chandrasekhar, A. V.; Reddy, B. J.; Reddy, Y. P.; Ravikumar, R. V. S. S. N.

2001-12-01

Single crystal electron paramagnetic resonance (EPR) studies on Cu(II) doped zinc potassium phosphate hexahydrate (ZPPH) were carried out at room temperature. The angular variation spectra in the three orthogonal planes indicate that the paramagnetic impurity has entered the lattice substitutionally in place of Zn(II) and the spin Hamiltonian parameters calculated from these spectra are gxx=2.188, gyy=2.032, gzz=2.373, Axx=50 G, Ayy=65.0 G and Azz=80 G. The g and A tensors were coincident and these values matched fairly well with the values obtained from powder spectrum. The bonding parameters have also been calculated.

Extracting Lyapunov exponents from the echo dynamics of Bose-Einstein condensates on a lattice

NASA Astrophysics Data System (ADS)

Tarkhov, Andrei E.; Wimberger, Sandro; Fine, Boris V.

2017-08-01

We propose theoretically an experimentally realizable method to demonstrate the Lyapunov instability and to extract the value of the largest Lyapunov exponent for a chaotic many-particle interacting system. The proposal focuses specifically on a lattice of coupled Bose-Einstein condensates in the classical regime describable by the discrete Gross-Pitaevskii equation. We suggest to use imperfect time reversal of the system's dynamics known as the Loschmidt echo, which can be realized experimentally by reversing the sign of the Hamiltonian of the system. The routine involves tracking and then subtracting the noise of virtually any observable quantity before and after the time reversal. We support the theoretical analysis by direct numerical simulations demonstrating that the largest Lyapunov exponent can indeed be extracted from the Loschmidt echo routine. We also discuss possible values of experimental parameters required for implementing this proposal.

Evolution of anisotropy in bcc Fe distorted by interstitial boron

NASA Astrophysics Data System (ADS)

Gölden, Dominik; Zhang, Hongbin; Radulov, Iliya; Dirba, Imants; Komissinskiy, Philipp; Hildebrandt, Erwin; Alff, Lambert

2018-01-01

The evolution of magnetic anisotropy in bcc Fe as a function of interstitial boron atoms was investigated in thin films grown by molecular beam epitaxy. The thermodynamic nonequilibrium conditions during film growth allowed one to stabilize an interstitial boron content of about 14 at .% accompanied by lattice tetragonalization. The c /a ratio scaled linearly with the boron content up to a maximum value of 1.05 at 300 °C substrate growth temperature, with a room-temperature magnetization of. In contrast to nitrogen interstitials, the magnetic easy axis remained in-plane with an anisotropy of approximately -5.1 ×106erg /cm3 . Density functional theory calculations using the measured lattice parameters confirm this value and show that boron local ordering indeed favors in-plane magnetization. Given the increased temperature stability of boron interstitials as compared to nitrogen interstitials, this study will help to find possible ways to manipulate boron interstitials into a more favorable local order.

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.

Hovering and targeting flight simulations of a dragonfly-like flapping wing-body model by the immersed boundary-lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Hirohashi, Kensuke; Inamuro, Takaji

2017-08-01

Hovering and targeting flights of the dragonfly-like flapping wing-body model are numerically investigated by using the immersed boundary-lattice Boltzmann method. The governing parameters of the problem are the Reynolds number Re, the Froude number Fr, and the non-dimensional mass m. We set the parameters at Re = 200, Fr = 15 and m = 51. First, we simulate free flights of the model for various values of the phase difference angle ϕ between the forewing and the hindwing motions and for various values of the stroke angle β between the stroke plane and the horizontal plane. We find that the vertical motion of the model depends on the phase difference angle ϕ, and the horizontal motion of the model depends on the stroke angle β. Secondly, using the above results we try to simulate the hovering flight by dynamically changing the phase difference angle ϕ and the stroke angle β. The hovering flight can be successfully simulated by a simple proportional controller of the phase difference angle and the stroke angle. Finally, we simulate a targeting flight by dynamically changing the stroke angle β.

Structural and Optical Properties of Cd 1- x Se x Thin Films Deposited by Electron Beam Evaporation Technique

NASA Astrophysics Data System (ADS)

Tripathi, Ravishankar Nath; Verma, Aneet Kumar; Rahul, Vishwakarma, S. R.

2011-10-01

Cadmium selenide (CdSe) thin films deposited by means of electron beam evaporation technique under high vacuum ˜10 -5 torr on ultrasonically cleaned glass substrate. Using stating materials of various compositions of cadmium and selenium using formula Cd 1- x Se x where x is orbitory constant having value 0.20≤ x ≤0.40 here we take less value of x for the creation of anion vacancy in thin films. In present work the structural properties have been studies using XRD technique and found that starting materials and thin films both are polycrystalline in nature having hexagonal structure. Here we study the effect of composition ratio Cd/Se in starting material and its prepared thin films on its grain size and lattice parameter. From the analysis of X-Ray diffractogram found that lattice parameter and grain size both are decreases with increasing Cd/Se ratio in thin films as well as in starting material the preferred orientation in thin films along (100) plane. The surface morphology was studied using SEM characterization and found that films are smooth and homogeneous. The films have been analysed for optical band gap and absorbed a direct band gap.

Simulatng Sawtooth Mixers For Biofouling Mitigation

NASA Astrophysics Data System (ADS)

Waters, James; Balazs, Anna

2017-11-01

We demonstrate how a ridged surface can be used to generate vortices that will break up clusters of cells as they form. This offers an appealing avenue for fouling mitigation, as it relies on a physical mechanism without unintended environmental consequences. By adjusting the shape of these ridges, we can increase the effectiveness of the surface across a range of shear values. We represent such a system computationally using a hybrid of bulk fluid simulated via the lattice Boltzmann method, and deformable vesicles, representing cells, simulated via that lattice spring method. This simulation methodology allows us to rapidly implement and test different surface patterns, and explore how their parameters can most effectively deter the accumulation of biofilms.

Magnetization plateaus and ground-state phase diagrams of the S=1 Ising model on the Shastry Sutherland lattice

NASA Astrophysics Data System (ADS)

Deviren, Seyma Akkaya

2017-02-01

In this research, we have investigated the magnetic properties of the spin-1 Ising model on the Shastry Sutherland lattice with the crystal field interaction by using the effective-field theory with correlations. The effects of the applied field on the magnetization are examined in detail in order to obtain the magnetization plateaus, thus different types of magnetization plateaus, such as 1/4, 1/3, 1/2, 3/5, 2/3 and 7/9 of the saturation, are obtained for strong enough magnetic fields (h). Magnetization plateaus exhibit single, triple, quintuplet and sextuple forms according to the interaction parameters, hence the magnetization plateaus originate from the competition between the crystal field (D) and exchange interaction parameters (J, J‧). The ground-state phase diagrams of the system are presented in three varied planes, namely (h/J, J‧/J), (h/J, D/J) and (D/J, J‧/J) planes. These phase diagrams display the Néel (N), collinear (C) and ferromagnetic (F) phases for certain values of the model parameters. The obtained results are in good agreement with some theoretical and experimental studies.

Collapse of the vortex-lattice inductance and shear modulus at the melting transition in untwinned YBa2Cu3O7

NASA Astrophysics Data System (ADS)

Matl, Peter; Ong, N. P.; Gagnon, R.; Taillefer, L.

2002-06-01

The complex resistivity ρ^(ω) of the vortex lattice in an untwinned crystal of 93-K YBa2Cu3O7 has been measured at frequencies ω/2π from 100 kHz to 20 MHz in a 2-T field H||c, using a four-probe rf transmission technique that enables continuous measurements versus ω and temperature T. As T is increased, the inductance Ls(ω)=Imρ^(ω)/ω increases steeply to a cusp at the melting temperature Tm, and then undergoes a steep collapse consistent with vanishing of the shear modulus c66. We discuss in detail the separation of the vortex-lattice inductance from the ``volume'' inductance, and other skin-depth effects. To analyze the spectra, we consider a weakly disordered lattice with a low pin density. Close fits are obtained to ρ1(ω) over 2 decades in ω. Values of the pinning parameter κ and shear modulus c66 obtained show that c66 collapses by over 4 decades at Tm, whereas κ remains finite.

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

Chakraborty, Bipasha; Davies, C. T. H.; Donald, G. C.

Here, we compare correlators for pseudoscalar and vector mesons made from valence strange quarks using the clover quark and highly improved staggered quark (HISQ) formalisms in full lattice QCD. We use fully nonperturbative methods to normalise vector and axial vector current operators made from HISQ quarks, clover quarks and from combining HISQ and clover fields. This allows us to test expectations for the renormalisation factors based on perturbative QCD, with implications for the error budget of lattice QCD calculations of the matrix elements of clover-staggeredmore » $b$-light weak currents, as well as further HISQ calculations of the hadronic vacuum polarisation. We also compare the approach to the (same) continuum limit in clover and HISQ formalisms for the mass and decay constant of the $$\\phi$$ meson. Our final results for these parameters, using single-meson correlators and neglecting quark-line disconnected diagrams are: $$m_{\\phi} =$$ 1.023(5) GeV and $$f_{\\phi} = $$ 0.238(3) GeV in good agreement with experiment. These results come from calculations in the HISQ formalism using gluon fields that include the effect of $u$, $d$, $s$ and $c$ quarks in the sea with three lattice spacing values and $$m_{u/d}$$ values going down to the physical point.« less

Optimal preconditioning of lattice Boltzmann methods

NASA Astrophysics Data System (ADS)

Izquierdo, Salvador; Fueyo, Norberto

2009-09-01

A preconditioning technique to accelerate the simulation of steady-state problems using the single-relaxation-time (SRT) lattice Boltzmann (LB) method was first proposed by Guo et al. [Z. Guo, T. Zhao, Y. Shi, Preconditioned lattice-Boltzmann method for steady flows, Phys. Rev. E 70 (2004) 066706-1]. The key idea in this preconditioner is to modify the equilibrium distribution function in such a way that, by means of a Chapman-Enskog expansion, a time-derivative preconditioner of the Navier-Stokes (NS) equations is obtained. In the present contribution, the optimal values for the free parameter γ of this preconditioner are searched both numerically and theoretically; the later with the aid of linear-stability analysis and with the condition number of the system of NS equations. The influence of the collision operator, single- versus multiple-relaxation-times (MRT), is also studied. Three steady-state laminar test cases are used for validation, namely: the two-dimensional lid-driven cavity, a two-dimensional microchannel and the three-dimensional backward-facing step. Finally, guidelines are suggested for an a priori definition of optimal preconditioning parameters as a function of the Reynolds and Mach numbers. The new optimally preconditioned MRT method derived is shown to improve, simultaneously, the rate of convergence, the stability and the accuracy of the lattice Boltzmann simulations, when compared to the non-preconditioned methods and to the optimally preconditioned SRT one. Additionally, direct time-derivative preconditioning of the LB equation is also studied.

Analyse de l'état mécanique et microstructural de films minces supraconducteurs YBa_2 Cu_3O_7 par diffraction des rayons X

NASA Astrophysics Data System (ADS)

Auzary, S.; Badawi, K. F.; Bimbault, L.; Rabier, J.; Gaboriaud, R. J.; Goudeau, Ph.

1997-01-01

Mechanical and microstructural analysis in a 100nm thin film is presented in this study. Using X-ray diffraction with a tensorial approach, we have determined stresses, strains, stress-free lattice parameters, microdistorsions and diffracting coherent domains size. Stress-free lattice parameters are higher than the bulk values. A high value of stresses is explained as a combination of coherent stresses, thermal stresses and intrinsic ones. Diffraction peaks line profiles analysis suggests grain boundaries presence as well as high lattice elastic microdistorsions. Cette étude présente une analyse de l'état mécanique et microstructurale dans un film mince de 100nm d'épaisseur d'YBCO déposé sur un substrat de MgO. En utilisant la diffraction des rayons X couplée à une approche tensorielle, nous avons déterminé les déformations, les contraintes, les paramètres libres de contraintes, les microdistorsions élastiques ainsi que la taille des domaines cohérents de diffraction. Les paramètres libres de contrainte sont supérieurs à ceux du massif. Une valeur élevée des contraintes est expliquée à partir des contraintes de cohérence, des contraintes thermiques et intrinsèques. L'analyse des profils des pics de diffraction suggère la présence de sous-joints et de distorsions élastiques élevées au niveau des mailles cristallographiques.

LATTICE/hor ellipsis/a beam transport program

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

Staples, J.

1987-06-01

LATTICE is a computer program that calculates the first order characteristics of synchrotrons and beam transport systems. The program uses matrix algebra to calculate the propagation of the betatron (Twiss) parameters along a beam line. The program draws on ideas from several older programs, notably Transport and Synch, adds many new ones and incorporates them into an interactive, user-friendly program. LATTICE will calculate the matched functions of a synchrotron lattice and display them in a number of ways, including a high resolution Tektronix graphics display. An optimizer is included to adjust selected element parameters so the beam meets a setmore » of constraints. LATTICE is a first order program, but the effect of sextupoles on the chromaticity of a synchrotron lattice is included, and the optimizer will set the sextupole strengths for zero chromaticity. The program will also calculate the characteristics of beam transport systems. In this mode, the beam parameters, defined at the start of the transport line, are propagated through to the end. LATTICE has two distinct modes: the lattice mode which finds the matched functions of a synchrotron, and the transport mode which propagates a predefined beam through a beam line. However, each mode can be used for either type of problem: the transport mode may be used to calculate an insertion for a synchrotron lattice, and the lattice mode may be used to calculate the characteristics of a long periodic beam transport system.« less

Process for depositing epitaxial alkaline earth oxide onto a substrate and structures prepared with the process

DOEpatents

McKee, Rodney A.; Walker, Frederick J.

1996-01-01

A process and structure involving a silicon substrate utilize molecular beam epitaxy (MBE) and/or electron beam evaporation methods and an ultra-high vacuum facility to grow a layup of epitaxial alkaline earth oxide films upon the substrate surface. By selecting metal constituents for the oxides and in the appropriate proportions so that the lattice parameter of each oxide grown closely approximates that of the substrate or base layer upon which oxide is grown, lattice strain at the film/film or film/substrate interface of adjacent films is appreciably reduced or relieved. Moreover, by selecting constituents for the oxides so that the lattice parameters of the materials of adjacent oxide films either increase or decrease in size from one parameter to another parameter, a graded layup of films can be grown (with reduced strain levels therebetween) so that the outer film has a lattice parameter which closely approximates that of, and thus accomodates the epitaxial growth of, a pervoskite chosen to be grown upon the outer film.

Exact finite volume expectation values of \\overline{Ψ}Ψ in the massive Thirring model from light-cone lattice correlators

NASA Astrophysics Data System (ADS)

Hegedűs, Árpád

2018-03-01

In this paper, using the light-cone lattice regularization, we compute the finite volume expectation values of the composite operator \\overline{Ψ}Ψ between pure fermion states in the Massive Thirring Model. In the light-cone regularized picture, this expectation value is related to 2-point functions of lattice spin operators being located at neighboring sites of the lattice. The operator \\overline{Ψ}Ψ is proportional to the trace of the stress-energy tensor. This is why the continuum finite volume expectation values can be computed also from the set of non-linear integral equations (NLIE) governing the finite volume spectrum of the theory. Our results for the expectation values coming from the computation of lattice correlators agree with those of the NLIE computations. Previous conjectures for the LeClair-Mussardo-type series representation of the expectation values are also checked.

Gate-tunable gigantic lattice deformation in VO{sub 2}

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

Okuyama, D., E-mail: okuyama@riken.jp, E-mail: nakano@imr.tohoku.ac.jp, E-mail: iwasa@ap.t.u-tokyo.ac.jp; Hatano, T.; Nakano, M., E-mail: okuyama@riken.jp, E-mail: nakano@imr.tohoku.ac.jp, E-mail: iwasa@ap.t.u-tokyo.ac.jp

2014-01-13

We examined the impact of electric field on crystal lattice of vanadium dioxide (VO{sub 2}) in a field-effect transistor geometry by in-situ synchrotron x-ray diffraction measurements. Whereas the c-axis lattice parameter of VO{sub 2} decreases through the thermally induced insulator-to-metal phase transition, the gate-induced metallization was found to result in a significant increase of the c-axis length by almost 1% from that of the thermally stabilized insulating state. We also found that this gate-induced gigantic lattice deformation occurs even at the thermally stabilized metallic state, enabling dynamic control of c-axis lattice parameter by more than 1% at room temperature.

Formation of solid Kr nanoclusters in MgO

NASA Astrophysics Data System (ADS)

van Huis, M. A.; van Veen, A.; Schut, H.; Kooi, B. J.; de Hosson, J. Th.

2003-06-01

The phenomenon of positron confinement enables us to investigate the electronic structure of nanoclusters embedded in host matrices. Solid Kr nanoclusters are a very interesting subject of investigation because of the very low predicted value of the positron affinity of bulk Kr. In this work, positron trapping in solid Kr nanoclusters embedded in MgO is investigated. The Kr nanoclusters were created by means of 280 keV Kr ion implantation in single crystals of MgO(100) and subsequent thermal annealing at a temperature of 1100 K. The nanoclusters were observed by cross-sectional transmission electron microscopy in high-resolution mode. The fcc Kr nanoclusters are rectangularly shaped with sizes of 2 to 5 nm and are in a cube-on-cube orientation relationship with the MgO host matrix. From the Moiré fringes in high-resolution recordings, the lattice parameter of the solid Kr was deduced and found to vary from 5.3 to 5.8 Å. The corresponding pressures are 0.6 2.5 GPa as found using the Ronchi equation of state. The relationship between lattice parameter and cluster size was investigated and it was found that the lattice parameter increases linearly with increasing nanocluster size. The defect evolution during annealing was monitored by means optical absorption spectroscopy and positron beam analysis. No evidence of positron trapping was found despite the very low positron affinity of solid Kr. Alternative definitions of the positron affinity are proposed for application to insulator materials.

A comparative study of charge transfer inefficiency value and trap parameter determination techniques making use of an irradiated ESA-Euclid prototype CCD

NASA Astrophysics Data System (ADS)

Prod'homme, Thibaut; Verhoeve, P.; Kohley, R.; Short, A.; Boudin, N.

2014-07-01

The science objectives of space missions using CCDs to carry out accurate astronomical measurements are put at risk by the radiation-induced increase in charge transfer inefficiency (CTI) that results from trapping sites in the CCD silicon lattice. A variety of techniques are used to obtain CTI values and derive trap parameters, however they often differ in results. To identify and understand these differences, we take advantage of an on-going comprehensive characterisation of an irradiated Euclid prototype CCD including the following techniques: X-ray, trap pumping, flat field extended pixel edge response and first pixel response. We proceed to a comparative analysis of the obtained results.

Single crystal EPR and optical studies of paramagnetic ions doped zinc potassium phosphate hexahydrate--part I: Cu(II)--a case of orthorhombic symmetry.

PubMed

Sambasiva Rao, P; Rajendiran, T M; Venkatesan, R; Madhu, N; Chandrasekhar, A V; Reddy, B J; Reddy, Y P; Ravikumar, R V

2001-12-01

Single crystal electron paramagnetic resonance (EPR) studies on Cu(II) doped zinc potassium phosphate hexahydrate (ZPPH) were carried out at room temperature. The angular variation spectra in the three orthogonal planes indicate that the paramagnetic impurity has entered the lattice substitutionally in place of Zn(II) and the spin Hamiltonian parameters calculated from these spectra are g(xx) = 2.188, g(yy) = 2.032, g(zz) = 2.373, Axx = 50 G, Ayy = 65.0 G and Azz = 80 G. The g and A tensors were coincident and these values matched fairly well with the values obtained from powder spectrum. The bonding parameters have also been calculated.

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.

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.

Quasi-classical expansion of the star-triangle relation and integrable systems on quad-graphs

NASA Astrophysics Data System (ADS)

Bazhanov, Vladimir V.; Kels, Andrew P.; Sergeev, Sergey M.

2016-11-01

In this paper we give an overview of exactly solved edge-interaction models, where the spins are placed on sites of a planar lattice and interact through edges connecting the sites. We only consider the case of a single spin degree of freedom at each site of the lattice. The Yang-Baxter equation for such models takes a particular simple form called the star-triangle relation. Interestigly all known solutions of this relation can be obtained as particular cases of a single ‘master solution’, which is expressed through the elliptic gamma function and have continuous spins taking values on the circle. We show that in the low-temperature (or quasi-classical) limit these lattice models reproduce classical discrete integrable systems on planar graphs previously obtained and classified by Adler, Bobenko and Suris through the consistency-around-a-cube approach. We also discuss inversion relations, the physicical meaning of Baxter’s rapidity-independent parameter in the star-triangle relations and the invariance of the action of the classical systems under the star-triangle (or cube-flip) transformation of the lattice, which is a direct consequence of Baxter’s Z-invariance in the associated lattice models. Dedicated to Professor Rodney Baxter on the occasion of his 75th birthday.

Elastic and failure response of imperfect three-dimensional metallic lattices: the role of geometric defects induced by Selective Laser Melting

NASA Astrophysics Data System (ADS)

Liu, Lu; Kamm, Paul; García-Moreno, Francisco; Banhart, John; Pasini, Damiano

2017-10-01

This paper examines three-dimensional metallic lattices with regular octet and rhombicuboctahedron units fabricated with geometric imperfections via Selective Laser Sintering. We use X-ray computed tomography to capture morphology, location, and distribution of process-induced defects with the aim of studying their role in the elastic response, damage initiation, and failure evolution under quasi-static compression. Testing results from in-situ compression tomography show that each lattice exhibits a distinct failure mechanism that is governed not only by cell topology but also by geometric defects induced by additive manufacturing. Extracted from X-ray tomography images, the statistical distributions of three sets of defects, namely strut waviness, strut thickness variation, and strut oversizing, are used to develop numerical models of statistically representative lattices with imperfect geometry. Elastic and failure responses are predicted within 10% agreement from the experimental data. In addition, a computational study is presented to shed light into the relationship between the amplitude of selected defects and the reduction of elastic properties compared to their nominal values. The evolution of failure mechanisms is also explained with respect to strut oversizing, a parameter that can critically cause failure mode transitions that are not visible in defect-free lattices.

Mechanical cloak design by direct lattice transformation

PubMed Central

Bückmann, Tiemo; Kadic, Muamer; Schittny, Robert; Wegener, Martin

2015-01-01

Spatial coordinate transformations have helped simplifying mathematical issues and solving complex boundary-value problems in physics for decades already. More recently, material-parameter transformations have also become an intuitive and powerful engineering tool for designing inhomogeneous and anisotropic material distributions that perform wanted functions, e.g., invisibility cloaking. A necessary mathematical prerequisite for this approach to work is that the underlying equations are form invariant with respect to general coordinate transformations. Unfortunately, this condition is not fulfilled in elastic–solid mechanics for materials that can be described by ordinary elasticity tensors. Here, we introduce a different and simpler approach. We directly transform the lattice points of a 2D discrete lattice composed of a single constituent material, while keeping the properties of the elements connecting the lattice points the same. After showing that the approach works in various areas, we focus on elastic–solid mechanics. As a demanding example, we cloak a void in an effective elastic material with respect to static uniaxial compression. Corresponding numerical calculations and experiments on polymer structures made by 3D printing are presented. The cloaking quality is quantified by comparing the average relative SD of the strain vectors outside of the cloaked void with respect to the homogeneous reference lattice. Theory and experiment agree and exhibit very good cloaking performance. PMID:25848021

Nanoparticle Superlattice Engineering with DNA

NASA Astrophysics Data System (ADS)

Mirkin, Chad

2012-02-01

Recent developments in strategies for assembling nanomaterials have allowed us to draw a direct analogy between the assembly of solid state atomic lattices and the construction of nanoparticle superlattices. Herein, we present a set of six design rules for using DNA as a programmable linker to deliberately stabilize nine distinct colloidal crystal structures, with lattice parameters that are tailorable over the 25-150 nm size regime. These rules are analogous to those put forth by Pauling decades ago to explain the relative stability of lattices composed of atoms and small molecules. It is ideal to use DNA as a nanoscale bond to connect nanoparticles to achieve colloidal superlattice structures in this system, since its programmable nature allows for facile control over nanoparticle bond length and strength, and nanoparticle bond selectivity. This assembly method affords simultaneous and independent control over nanoparticle structure, crystallographic symmetry, and lattice parameters with nanometer scale precision. Further, we have developed a phase diagram that predicts the design parameters necessary to achieve a lattice with a given symmetry and lattice parameters a priori. The rules developed in this work present a major advance towards true materials by design, as they effectively separate the identity of a particle core (and thereby its physical properties) from the variables that control its assembly.

Structural and elastic properties of AIBIIIC 2 VI semiconductors

NASA Astrophysics Data System (ADS)

Kumar, V.; Singh, Bhanu P.

2018-01-01

The plane wave pseudo-potential method within density functional theory has been used to calculate the structural and elastic properties of AIBIIIC 2 VI semiconductors. The electronic band structure, density of states, lattice constants (a and c), internal parameter (u), tetragonal distortion (η), energy gap (Eg), and bond lengths of the A-C (dAC) and B-C (dBC) bonds in AIBIIIC 2 VI semiconductors have been calculated. The values of elastic constants (Cij), bulk modulus (B), shear modulus (G), Young's modulus (Y), Poisson's ratio (υ), Zener anisotropy factor (A), Debye temperature (ϴD) and G/B ratio have also been calculated. The values of all 15 parameters of CuTlS2 and CuTlSe2 compounds, and 8 parameters of 20 compounds of AIBIIIC 2 VI family, except AgInS2 and AgInSe2, have been calculated for the first time. Reasonably good agreement has been obtained between the calculated, reported and available experimental values.

EPR and optical investigation of Mn2+ doped L-histidine-4-nitrophenolate 4-nitrophenol single crystal

NASA Astrophysics Data System (ADS)

Prabakaran, R.; Subramanian, P.

2018-04-01

Single crystals of L-histidine-4-nitrophenolate 4-nitrophenol[LHFNP] complex doped with Mn2+ were grown by the slow evaporation method at room temperature. The EPR spectrum reveals the entry of one Mn2+ ion in the lattice. The angular variation plot was drawn between the angles and the magnetic field position. The spin Hamiltonian parameters were obtained by EPR-NMR program. The D and E values show the rhombic field around the ion and is an interstitial one. The g value obtained here suggests that the Mn2+ ion experiences a strong field and there is a transfer of electron from the metal ion to the ligand atom. The optical absorption study shows various bands and are assigned to the transition from the ground state 6A1g(S). The Racah and crystal field parameters have also been evaluated and fitted to the experimental values. The Racah parameter shows the covalent bonding between the metal ion to the ligand.

Role of intermediate phase for stable cycling of Na7V4(P2O7)4PO4 in sodium ion battery

PubMed Central

Lim, Soo Yeon; Kim, Heejin; Chung, Jaehoon; Lee, Ji Hoon; Kim, Byung Gon; Choi, Jeon-Jin; Chung, Kyung Yoon; Cho, Woosuk; Kim, Seung-Joo; Goddard, William A.; Jung, Yousung; Choi, Jang Wook

2014-01-01

Sodium ion batteries offer promising opportunities in emerging utility grid applications because of the low cost of raw materials, yet low energy density and limited cycle life remain critical drawbacks in their electrochemical operations. Herein, we report a vanadium-based ortho-diphosphate, Na7V4(P2O7)4PO4, or VODP, that significantly reduces all these drawbacks. Indeed, VODP exhibits single-valued voltage plateaus at 3.88 V vs. Na/Na+ while retaining substantial capacity (>78%) over 1,000 cycles. Electronic structure calculations reveal that the remarkable single plateau and cycle life originate from an intermediate phase (a very shallow voltage step) that is similar both in the energy level and lattice parameters to those of fully intercalated and deintercalated states. We propose a theoretical scheme in which the reaction barrier that arises from lattice mismatches can be evaluated by using a simple energetic consideration, suggesting that the presence of intermediate phases is beneficial for cell kinetics by buffering the differences in lattice parameters between initial and final phases. We expect these insights into the role of intermediate phases found for VODP hold in general and thus provide a helpful guideline in the further understanding and design of battery materials. PMID:24379365

Role of intermediate phase for stable cycling of Na7V4(P2O7)4PO4 in sodium ion battery.

PubMed

Lim, Soo Yeon; Kim, Heejin; Chung, Jaehoon; Lee, Ji Hoon; Kim, Byung Gon; Choi, Jeon-Jin; Chung, Kyung Yoon; Cho, Woosuk; Kim, Seung-Joo; Goddard, William A; Jung, Yousung; Choi, Jang Wook

2014-01-14

Sodium ion batteries offer promising opportunities in emerging utility grid applications because of the low cost of raw materials, yet low energy density and limited cycle life remain critical drawbacks in their electrochemical operations. Herein, we report a vanadium-based ortho-diphosphate, Na7V4(P2O7)4PO4, or VODP, that significantly reduces all these drawbacks. Indeed, VODP exhibits single-valued voltage plateaus at 3.88 V vs. Na/Na(+) while retaining substantial capacity (>78%) over 1,000 cycles. Electronic structure calculations reveal that the remarkable single plateau and cycle life originate from an intermediate phase (a very shallow voltage step) that is similar both in the energy level and lattice parameters to those of fully intercalated and deintercalated states. We propose a theoretical scheme in which the reaction barrier that arises from lattice mismatches can be evaluated by using a simple energetic consideration, suggesting that the presence of intermediate phases is beneficial for cell kinetics by buffering the differences in lattice parameters between initial and final phases. We expect these insights into the role of intermediate phases found for VODP hold in general and thus provide a helpful guideline in the further understanding and design of battery materials.

Cadmium telluride in tellurium—cadmium films consisting of ultradispersed particles

NASA Astrophysics Data System (ADS)

Tuleushev, Yu. Zh.; Volodin, V. N.; Migunova, A. A.; Lisitsyn, V. N.

2015-08-01

Solid solutions of tellurium in cadmium, cadmium in tellurium, and cadmium in cadmium telluride synthesized during sputtering are formed for the first time by ion-plasma sputtering and the codeposition of ultradispersed Te and Cd particle fluxes onto substrates moving with respect to the fluxes. This fact supports thermofluctuation melting and coalescence of small particles. The lattice parameter of cadmium telluride, which coexists with an amorphous solid solution of tellurium in cadmium in a coating, is smaller than the tabulated value and reaches it when the cadmium concentration in a coating increases to 70 at %. The lattice parameter of the fcc lattice of cadmium telluride increases with the cadmium concentration in a coating according to the linear relation a = 0.0002CCd + 0.6346 nm (where CCd is the cadmium concentration in the coating, at %), which is likely to indicate a certain broadening of the homogeneity area. The estimation of the particle size shows that the cadmium telluride grain size is 10-15 nm, which implies that the coatings are nanocrystalline. The absorption and transmission spectra of the tellurium—cadmium films at the fundamental absorption edge demonstrate that their energy gaps are larger than that of stoichiometric CdTe, which can be explained by the experimental conditions of crystal structure formation.

Neutron diffraction measurements and micromechanical modelling of temperature-dependent variations in TATB lattice parameters

DOE PAGES

Yeager, John D.; Luscher, Darby J.; Vogel, Sven C.; ...

2016-02-02

Triaminotrinitrobenzene (TATB) is a highly anisotropic molecular crystal used in several plastic-bonded explosive (PBX) formulations. TATB-based explosives exhibit irreversible volume expansion (“ratchet growth”) when thermally cycled. A theoretical understanding of the relationship between anisotropy of the crystal, crystal orientation distribution (texture) of polycrystalline aggregates, and the intergranular interactions leading to this irreversible growth is necessary to accurately develop physics-based predictive models for TATB-based PBXs under various thermal environments. In this work, TATB lattice parameters were measured using neutron diffraction during thermal cycling of loose powder and a pressed pellet. The measured lattice parameters help clarify conflicting reports in the literaturemore » as these new results are more consistent with one set of previous results than another. The lattice parameters of pressed TATB were also measured as a function of temperature, showing some differences from the powder. This data is used along with anisotropic single-crystal stiffness moduli reported in the literature to model the nominal stresses associated with intergranular constraints during thermal expansion. The texture of both specimens were characterized and the pressed pellet exhibits preferential orientation of (001) poles along the pressing direction, whereas no preferred orientation was found for the loose powder. Lastly, thermal strains for single-crystal TATB computed from lattice parameter data for the powder is input to a self-consistent micromechanical model, which predicts the lattice parameters of the constrained TATB crystals within the pellet. The agreement of these model results with the diffraction data obtained from the pellet is discussed along with future directions of research.« less

Lattice mismatch modeling of aluminum alloys

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

Shin, Dongwon; Roy, Shibayan; Watkins, Thomas R.

We present a theoretical framework to accurately predict the lattice mismatch between the fcc matrix and precipitates in the multi-component aluminum alloys as a function of temperature and composition. We use a computational thermodynamic approach to model the lattice parameters of the multi-component fcc solid solution and θ'-Al2Cu precipitate phase. Better agreement between the predicted lattice parameters of fcc aluminum in five commercial alloys (206, 319, 356, A356, and A356 + 0.5Cu) and experimental data from the synchrotron X-ray diffraction (SXD) has been obtained when simulating supersaturated rather than equilibrium solid solutions. We use the thermal expansion coefficient of thermodynamicallymore » stable θ-Al2Cu to describe temperature-dependent lattice parameters of meta-stable θ' and to show good agreement with the SXD data. Both coherent and semi-coherent interface mismatches between the fcc aluminum matrix and θ' in Al-Cu alloys are presented as a function of temperature. Our calculation results show that the concentration of solute atoms, particularly Cu, in the matrix greatly affects the lattice mismatch« less

Determinant quantum Monte Carlo study of the two-dimensional single-band Hubbard-Holstein model

DOE PAGES

Johnston, S.; Nowadnick, E. A.; Kung, Y. F.; ...

2013-06-24

Here, we performed numerical studies of the Hubbard-Holstein model in two dimensions using determinant quantum Monte Carlo (DQMC). We also present details of the method, emphasizing the treatment of the lattice degrees of freedom, and then study the filling and behavior of the fermion sign as a function of model parameters. We find a region of parameter space with large Holstein coupling where the fermion sign recovers despite large values of the Hubbard interaction. This indicates that studies of correlated polarons at finite carrier concentrations are likely accessible to DQMC simulations. We then restrict ourselves to the half-filled model andmore » examine the evolution of the antiferromagnetic structure factor, other metrics for antiferromagnetic and charge-density-wave order, and energetics of the electronic and lattice degrees of freedom as a function of electron-phonon coupling. From this we find further evidence for a competition between charge-density-wave and antiferromagnetic order at half- filling.« less

Effect of doping on electronic properties of HgSe

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

Nag, Abhinav, E-mail: abhinavn76@gmail.com; Sastri, O. S. K. S., E-mail: sastri.osks@gmail.com; Kumar, Jagdish, E-mail: jagdishphysicist@gmail.com

2016-05-23

First principle study of electronic properties of pure and doped HgSe have been performed using all electron Full Potential Linearized Augmented Plane Wave (FP-LAPW) method using ELK code. The electronic exchange and co-relations are considered using Generalized Gradient Approach (GGA). Lattice parameter, Density of States (DOS) and Band structure calculations have been performed. The total energy curve (Energy vs Lattice parameter), DOS and band structure calculations are in good agreement with the experimental values and those obtained using other DFT codes. The doped material is studied within the Virtual Crystal Approximation (VCA) with doping levels of 10% to 25% ofmore » electrons (hole) per unit cell. Results predict zero band gap in undopedHgSe and bands meet at Fermi level near the symmetry point Γ. For doped HgSe, we found that by electron (hole) doping, the point where conduction and valence bands meet can be shifted below (above) the fermi level.« less

Studying topology and dynamical phase transitions with ultracold quantum gases in optical lattices

NASA Astrophysics Data System (ADS)

Sengstock, Klaus

Topological properties lie at the heart of many fascinating phenomena in solid-state systems such as quantum Hall systems or Chern insulators. The topology of the bands can be captured by the distribution of Berry curvature, which describes the geometry of the eigenstates across the Brillouin zone. Using fermionic ultracold atoms in a hexagonal optical lattice, we engineered the Berry curvature of the Bloch bands using resonant driving and show a full momentum-resolved state tomography from which we obtain the Berry curvature and Chern number. Furthermore, we study the time-evolution of the many-body wavefunction after a sudden quench of the lattce parameters and observe the appearance, movement, and annihilation of vortices in reciprocal space. We identify their number as a dynamical topological order parameter, which suddenly changes its value at critical times. Our measurements constitute the first observation of a so called dynamical topological phase transition`, which we show to be a fruitful concept for the understanding of quantum dynamics far from equilibrium

Bond Dilution Effects on Bethe Lattice the Spin-1 Blume-Capel Model

NASA Astrophysics Data System (ADS)

Albayrak, Erhan

2017-09-01

The bond dilution effects are investigated for the spin-1 Blume-Capel model on the Bethe lattice by using the exact recursion relations. The bilinear interaction parameter is either turned on ferromagnetically with probability p or turned off with probability 1 - p between the nearest-neighbor spins. The thermal variations of the order-parameters are studied in detail to obtain the phase diagrams on the possible planes spanned by the temperature (T), probability (p) and crystal field (D) for the coordination numbers q = 3, 4, and 6. The lines of the second-order phase transitions, Tc-lines, combined with the first-order ones, Tt-lines, at the tricritical points (TCP) are always found for any p and q on the (T, D)-planes. It is also found that the model gives only Tc-lines, Tc-lines combined with the Tt-lines at the TCP’s and only Tt-lines with the consecutively decreasing values of D on the (T, p)-planes for all q.

Coercivity scaling in antidot lattices in Fe, Ni, and NiFe thin films

NASA Astrophysics Data System (ADS)

Gräfe, Joachim; Schütz, Gisela; Goering, Eberhard J.

2016-12-01

Antidot lattices can be used to artificially engineer magnetic properties in thin films, however, a conclusive model that describes the coercivity enhancement in this class of magnetic nano-structures has so far not been found. We prepared Fe, Ni, and NiFe thin films and patterned each with 21 square antidot lattices with different geometric parameters and measured their hysteretic behavior. On the basis of this extensive dataset we are able to provide a model that can describe both the coercivity scaling over a wide range of geometric lattice parameters and the influence of different materials.

Symmetry-broken states in a system of interacting bosons on a two-leg ladder with a uniform Abelian gauge field

NASA Astrophysics Data System (ADS)

Greschner, S.; Piraud, M.; Heidrich-Meisner, F.; McCulloch, I. P.; Schollwöck, U.; Vekua, T.

2016-12-01

We study the quantum phases of bosons with repulsive contact interactions on a two-leg ladder in the presence of a uniform Abelian gauge field. The model realizes many interesting states, including Meissner phases, vortex fluids, vortex lattices, charge density waves, and the biased-ladder phase. Our work focuses on the subset of these states that breaks a discrete symmetry. We use density matrix renormalization group simulations to demonstrate the existence of three vortex-lattice states at different vortex densities and we characterize the phase transitions from these phases into neighboring states. Furthermore, we provide an intuitive explanation of the chiral-current reversal effect that is tied to some of these vortex lattices. We also study a charge-density-wave state that exists at 1/4 particle filling at large interaction strengths and flux values close to half a flux quantum. By changing the system parameters, this state can transition into a completely gapped vortex-lattice Mott-insulating state. We elucidate the stability of these phases against nearest-neighbor interactions on the rungs of the ladder relevant for experimental realizations with a synthetic lattice dimension. A charge-density-wave state at 1/3 particle filling can be stabilized for flux values close to half a flux quantum and for very strong on-site interactions in the presence of strong repulsion on the rungs. Finally, we analytically describe the emergence of these phases in the low-density regime, and, in particular, we obtain the boundaries of the biased-ladder phase, i.e., the phase that features a density imbalance between the legs. We make contact with recent quantum-gas experiments that realized related models and discuss signatures of these quantum states in experimentally accessible observables.

Extended Bose Hubbard model of interacting bosonic atoms in optical lattices: From superfluidity to density waves

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

Mazzarella, G.; Giampaolo, S. M.; Illuminati, F.

2006-01-15

For systems of interacting, ultracold spin-zero neutral bosonic atoms, harmonically trapped and subject to an optical lattice potential, we derive an Extended Bose Hubbard (EBH) model by developing a systematic expansion for the Hamiltonian of the system in powers of the lattice parameters and of a scale parameter, the lattice attenuation factor. We identify the dominant terms that need to be retained in realistic experimental conditions, up to nearest-neighbor interactions and nearest-neighbor hoppings conditioned by the on-site occupation numbers. In the mean field approximation, we determine the free energy of the system and study the phase diagram both at zeromore » and at finite temperature. At variance with the standard on site Bose Hubbard model, the zero-temperature phase diagram of the EBH model possesses a dual structure in the Mott insulating regime. Namely, for specific ranges of the lattice parameters, a density wave phase characterizes the system at integer fillings, with domains of alternating mean occupation numbers that are the atomic counterparts of the domains of staggered magnetizations in an antiferromagnetic phase. We show as well that in the EBH model, a zero-temperature quantum phase transition to pair superfluidity is, in principle, possible, but completely suppressed at the lowest order in the lattice attenuation factor. Finally, we determine the possible occurrence of the different phases as a function of the experimentally controllable lattice parameters.« less

Potential for a Near Term Very Low Energy Antiproton Source at Brookhaven National Laboratory.

DTIC Science & Technology

1989-04-01

9 Table III-1: Cost Summary . . . . * . . .. . * 10 IV. Lattice and Stretcher Properties . . . . . . .............. 11 Fig. IV-1 Cell... lattice functions . . . . . . . . . . 12 Fig. IV-2 Insertion region lattice . . . . . . . . . 12 Fig. IV-3 Superperiod lattice functions . . . . . . 12...8217 * . . . 13 Table IV-Ib Parameters after lattice matching . . . . 13 Table IV-lc Components specification. . . 13 Table IV-2 Random multipoles. .. . . .. 15

Machine learning action parameters in lattice quantum chromodynamics

NASA Astrophysics Data System (ADS)

Shanahan, Phiala E.; Trewartha, Daniel; Detmold, William

2018-05-01

Numerical lattice quantum chromodynamics studies of the strong interaction are important in many aspects of particle and nuclear physics. Such studies require significant computing resources to undertake. A number of proposed methods promise improved efficiency of lattice calculations, and access to regions of parameter space that are currently computationally intractable, via multi-scale action-matching approaches that necessitate parametric regression of generated lattice datasets. The applicability of machine learning to this regression task is investigated, with deep neural networks found to provide an efficient solution even in cases where approaches such as principal component analysis fail. The high information content and complex symmetries inherent in lattice QCD datasets require custom neural network layers to be introduced and present opportunities for further development.

Theoretical study of local structure for Ni2+ ions at tetragonal sites in K2ZnF4:Ni2+ system.

PubMed

Wang, Su-Juan; Kuang, Xiao-Yu; Lu, Cheng

2008-12-15

A theoretical method for studying the local lattice structure of Ni2+ ions in (NiF6)(4-) coordination complex is presented. Using the ligand-field model, the formulas relating the microscopic spin Hamiltonian parameters with the crystal structure parameters are derived. Based on the theoretical formulas, the 45 x 45 complete energy matrices for d8 (d2) configuration ions in a tetragonal ligand-field are constructed. By diagonalizing the complete energy matrices, the local distortion structure parameters (R perpendicular and R || ) of Ni2+ ions in K2ZnF4:Ni2+ system have been investigated. The theoretical results are accorded well with the experimental values. Moreover, to understand the detailed physical and chemical properties of the fluoroperovskite crystals, the theoretical values of the g factor of K2ZnF4:Ni2+ system at 78 and 290 K are reported first.

Theoretical study of local structure for Ni 2+ ions at tetragonal sites in K 2ZnF 4:Ni 2+ system

NASA Astrophysics Data System (ADS)

Wang, Su-Juan; Kuang, Xiao-Yu; Lu, Cheng

2008-12-01

A theoretical method for studying the local lattice structure of Ni 2+ ions in (NiF 6) 4- coordination complex is presented. Using the ligand-field model, the formulas relating the microscopic spin Hamiltonian parameters with the crystal structure parameters are derived. Based on the theoretical formulas, the 45 × 45 complete energy matrices for d8 ( d2) configuration ions in a tetragonal ligand-field are constructed. By diagonalizing the complete energy matrices, the local distortion structure parameters ( R⊥ and R||) of Ni 2+ ions in K 2ZnF 4:Ni 2+ system have been investigated. The theoretical results are accorded well with the experimental values. Moreover, to understand the detailed physical and chemical properties of the fluoroperovskite crystals, the theoretical values of the g factor of K 2ZnF 4:Ni 2+ system at 78 and 290 K are reported first.

Electron-phonon interaction in the binary superconductor lutetium carbide LuC2 via first-principles calculations

NASA Astrophysics Data System (ADS)

Dilmi, S.; Saib, S.; Bouarissa, N.

2018-06-01

Structural, electronic, electron-phonon coupling and superconducting properties of the intermetallic compound LuC2 are investigated by means of ab initio pseudopotential plane wave method within the generalized gradient approximation. The calculated equilibrium lattice parameters yielded a very good accord with experiment. There is no imaginary phonon frequency in the whole Brillouin zone supporting thus the dynamical stability in the material of interest. The average electron-phonon coupling parameter is found to be 0.59 indicating thus a weak-coupling BCS superconductor. Using a reasonable value of μ* = 0.12 for the effective Coulomb repulsion parameter, the superconducting critical temperature Tc is found to be 3.324 which is in excellent agreement with the experimental value of 3.33 K. The effect of the spin-orbit coupling on the superconducting properties of the material of interest has been examined and found to be weak.

Chiral phase transition of three flavor QCD with nonzero magnetic field using standard staggered fermions

NASA Astrophysics Data System (ADS)

Tomiya, Akio; Ding, Heng-Tong; Mukherjee, Swagato; Schmidt, Christian; Wang, Xiao-Dan

2018-03-01

Lattice simulations for (2+1)-flavor QCD with external magnetic field demon-strated that the quark mass is one of the important parameters responsible for the (inverse) magnetic catalysis. We discuss the dependences of chiral condensates and susceptibilities, the Polyakov loop on the magnetic field and quark mass in three degenerate flavor QCD. The lattice simulations are performed using standard staggered fermions and the plaquette action with spatial sizes Nσ = 16 and 24 and a fixed temporal size Nτ = 4. The value of the quark masses are chosen such that the system undergoes a first order chiral phase transition and crossover with zero magnetic field. We find that in light mass regime, the quark chiral condensate undergoes magnetic catalysis in the whole temperature region and the phase transition tend to become stronger as the magnetic field increases. In crossover regime, deconfinement transition temperature is shifted by the magnetic field when quark mass ma is less than 0:4. The lattice cutoff effects are also discussed.

Shear localization in three-dimensional amorphous solids.

PubMed

Dasgupta, Ratul; Gendelman, Oleg; Mishra, Pankaj; Procaccia, Itamar; Shor, Carmel A B Z

2013-09-01

In this paper we extend the recent theory of shear localization in two-dimensional (2D) amorphous solids to three dimensions. In two dimensions the fundamental instability of shear localization is related to the appearance of a line of displacement quadrupoles that makes an angle of 45^{∘} with the principal stress axis. In three dimensions the fundamental plastic instability is also explained by the formation of a lattice of anisotropic elastic inclusions. In the case of pure external shear stress, we demonstrate that this is a 2D triangular lattice of similar elementary events. It is shown that this lattice is arranged on a plane that, similarly to the 2D case, makes an angle of 45^{∘} with the principal stress axis. This solution is energetically favorable only if the external strain exceeds a yield-strain value that is determined by the strain parameters of the elementary events and the Poisson ratio. The predictions of the theory are compared to numerical simulations and very good agreement is observed.

Ground-state phase diagram of the repulsive fermionic t -t' Hubbard model on the square lattice from weak coupling

NASA Astrophysics Data System (ADS)

Šimkovic, Fedor; Liu, Xuan-Wen; Deng, Youjin; Kozik, Evgeny

2016-08-01

We obtain a complete and numerically exact in the weak-coupling limit (U →0 ) ground-state phase diagram of the repulsive fermionic Hubbard model on the square lattice for filling factors 0

Crystallographic parameters of compounds and solid solutions in binary systems Cu-Pt and Ga-Pt

NASA Astrophysics Data System (ADS)

Potekaev, Alexandr; Probova, Svetlana; Klopotov, Anatolii; Vlasov, Viktor; Markov, Tatiana; Klopotov, Vladimir

2015-10-01

The study establishes that the packing index in compounds of the system Cu-Pt is close to the value 0.74 against a slight deviation from the Zen law of atomic volumes. The compounds in the system Ga-Pt have the highest values of the packing index in the range of the equiatomic composition, which greatly exceed ψ for close-packed structures based on FCC and HCP lattices for compounds made of the same kind of atoms. A correlation between singular points on the phase diagram of the system Ga-Pt and high values of the packing index in compounds is established.

Optimization of chiral lattice based metastructures for broadband vibration suppression using genetic algorithms

NASA Astrophysics Data System (ADS)

Abdeljaber, Osama; Avci, Onur; Inman, Daniel J.

2016-05-01

One of the major challenges in civil, mechanical, and aerospace engineering is to develop vibration suppression systems with high efficiency and low cost. Recent studies have shown that high damping performance at broadband frequencies can be achieved by incorporating periodic inserts with tunable dynamic properties as internal resonators in structural systems. Structures featuring these kinds of inserts are referred to as metamaterials inspired structures or metastructures. Chiral lattice inserts exhibit unique characteristics such as frequency bandgaps which can be tuned by varying the parameters that define the lattice topology. Recent analytical and experimental investigations have shown that broadband vibration attenuation can be achieved by including chiral lattices as internal resonators in beam-like structures. However, these studies have suggested that the performance of chiral lattice inserts can be maximized by utilizing an efficient optimization technique to obtain the optimal topology of the inserted lattice. In this study, an automated optimization procedure based on a genetic algorithm is applied to obtain the optimal set of parameters that will result in chiral lattice inserts tuned properly to reduce the global vibration levels of a finite-sized beam. Genetic algorithms are considered in this study due to their capability of dealing with complex and insufficiently understood optimization problems. In the optimization process, the basic parameters that govern the geometry of periodic chiral lattices including the number of circular nodes, the thickness of the ligaments, and the characteristic angle are considered. Additionally, a new set of parameters is introduced to enable the optimization process to explore non-periodic chiral designs. Numerical simulations are carried out to demonstrate the efficiency of the optimization process.

Electronic structure of ruthenium-doped iron chalcogenides

NASA Astrophysics Data System (ADS)

Winiarski, M. J.; Samsel-Czekała, M.; Ciechan, A.

2014-12-01

The structural and electronic properties of hypothetical RuxFe1-xSe and RuxFe1-xTe systems have been investigated from first principles within the density functional theory (DFT). Reasonable values of lattice parameters and chalcogen atomic positions in the tetragonal unit cell of iron chalcogenides have been obtained with the use of norm-conserving pseudopotentials. The well known discrepancies between experimental data and DFT-calculated results for structural parameters of iron chalcogenides are related to the semicore atomic states which were frozen in the used here approach. Such an approach yields valid results of the electronic structures of the investigated compounds. The Ru-based chalcogenides exhibit the same topology of the Fermi surface (FS) as that of FeSe, differing only in subtle FS nesting features. Our calculations predict that the ground states of RuSe and RuTe are nonmagnetic, whereas those of the solid solutions RuxFe1-xSe and RuxFe1-xTe become the single- and double-stripe antiferromagnetic, respectively. However, the calculated stabilization energy values are comparable for each system. The phase transitions between these magnetic arrangements may be induced by slight changes of the chalcogen atom positions and the lattice parameters a in the unit cell of iron selenides and tellurides. Since the superconductivity in iron chalcogenides is believed to be mediated by the spin fluctuations in single-stripe magnetic phase, the RuxFe1-xSe and RuxFe1-xTe systems are good candidates for new superconducting iron-based materials.

QCD equation of state with almost physical quark masses

NASA Astrophysics Data System (ADS)

Cheng, M.; Christ, N. H.; Datta, S.; van der Heide, J.; Jung, C.; Karsch, F.; Kaczmarek, O.; Laermann, E.; Mawhinney, R. D.; Miao, C.; Petreczky, P.; Petrov, K.; Schmidt, C.; Soeldner, W.; Umeda, T.

2008-01-01

We present results on the equation of state in QCD with two light quark flavors and a heavier strange quark. Calculations with improved staggered fermions have been performed on lattices with temporal extent Nτ=4 and 6 on a line of constant physics with almost physical quark mass values; the pion mass is about 220 MeV, and the strange quark mass is adjusted to its physical value. High statistics results on large lattices are obtained for bulk thermodynamic observables, i.e. pressure, energy and entropy density, at vanishing quark chemical potential for a wide range of temperatures, 140MeV≤T≤800MeV. We present a detailed discussion of finite cutoff effects which become particularly significant for temperatures larger than about twice the transition temperature. At these high temperatures we also performed calculations of the trace anomaly on lattices with temporal extent Nτ=8. Furthermore, we have performed an extensive analysis of zero temperature observables including the light and strange quark condensates and the static quark potential at zero temperature. These are used to set the temperature scale for thermodynamic observables and to calculate renormalized observables that are sensitive to deconfinement and chiral symmetry restoration and become order parameters in the infinite and zero quark mass limits, respectively.

Thermophysical properties of Ni-containing single-phase concentrated solid solution alloys

DOE PAGES

Jin, Ke; Mu, Sai; An, Ke; ...

2016-12-27

For this research temperature dependent thermophysical properties, including specific heat capacity, lattice thermal expansion, thermal diffusivity and conductivity, have been systematically studied in Ni and eight Ni-containing single-phase face-centered-cubic concentrated solid solution alloys, at elevated temperatures up to 1273 K. The alloys have similar specific heat values of 0.4–0.5 J·g -1·K -1 at room temperature, but their temperature dependence varies greatly due to Curie and K-state transitions. The lattice, electronic, and magnetic contributions to the specific heat have been separated based on first-principles methods in NiCo, NiFe, Ni-20Cr and NiCoFeCr. The alloys have similar thermal expansion behavior, with the exceptionmore » that NiFe and NiCoFe have much lower thermal expansion coefficient in their ferromagnetic state due to magnetostriction effects. Calculations based on the quasi-harmonic approximation accurately predict the temperature dependent lattice parameter of NiCo and NiFe with < 0.2% error, but underestimated that of Ni-20Cr by 1%, compared to the values determined from neutron diffraction. In addition, all the alloys containing Cr have very similar thermal conductivity, which is much lower than that of Ni and the alloys without Cr, due to the large magnetic disorder.« less

Isovector charges of the nucleon from 2 + 1 -flavor QCD with clover fermions

DOE PAGES

Yoon, Boram; Jang, Yong -Chull; Gupta, Rajan; ...

2017-04-13

We present high-statistics estimates of the isovector charges of the nucleon from four 2+1-flavor ensembles generated using Wilson-clover fermions with stout smearing and tree-level tadpole improved Symanzik gauge action at lattice spacingsmore » $a=0.114$ and $0.080$ fm and with $$M_\\pi \\approx 315$$ and 200 MeV. The truncated solver method with bias correction and the coherent source sequential propagator construction are used to cost-effectively achieve $O(10^5)$ measurements on each ensemble. Using these data, the analysis of two-point correlation functions is extended to include four states in the fits and of three-point functions to three states. Control over excited-state contamination in the calculation of the nucleon mass, the mass gaps between excited states, and in the matrix elements is demonstrated by the consistency of estimates using this multistate analysis of the spectral decomposition of the correlation functions and from simulations of the three-point functions at multiple values of the source-sink separation. Lastly, the results for all three charges, $$g_A$$, $$g_S$$ and $$g_T$$, are in good agreement with calculations done using the clover-on-HISQ lattice formulation with similar values of the lattice parameters.« less

Comment on twinning in YNbO sub 4

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

Tsunekawa, S.

1992-04-01

The paper contains statements about an analogue of ZrO{sub 2} and the twins. The analogue is suggestive in connection with yttria-partially-stabilized zirconia, but an error is found in the description of the twins in YNbO{sub 4}. Because YNbO{sub 4} performs a pure, uncoupled ferroelastic transition (thermoelastic martensitic transformation), the composition plane is determined by the following formulas 4/mF2/m: x = pz and x = {minus}z/p, p = (b + (a{sup 2} + b{sup 2}){sup 1/2})/a a = (x{sub 33} {minus} x{sub 11})/2, b = {minus} tan ({beta} {minus} 90{degrees})/2) x{sub 11} = (a{sup I} {minus} a{sub 0})/a{sub 0}, x{sub 33}more » = (c{sup 1} {minus} a{sub 0})/a{sub 0} where a{sub 0} is the lattice parameter of a in the tetragonal phase, and a{sup I} and c{sup I} are the parameters of a and c, respectively, in the monoclinic phase represented by the I-lattice. The value of p at room temperature can be estimated by using the parameters included in this paper.« less

Immersed boundary lattice Boltzmann model based on multiple relaxation times

NASA Astrophysics Data System (ADS)

Lu, Jianhua; Han, Haifeng; Shi, Baochang; Guo, Zhaoli

2012-01-01

As an alterative version of the lattice Boltzmann models, the multiple relaxation time (MRT) lattice Boltzmann model introduces much less numerical boundary slip than the single relaxation time (SRT) lattice Boltzmann model if some special relationship between the relaxation time parameters is chosen. On the other hand, most current versions of the immersed boundary lattice Boltzmann method, which was first introduced by Feng and improved by many other authors, suffer from numerical boundary slip as has been investigated by Le and Zhang. To reduce such a numerical boundary slip, an immerse boundary lattice Boltzmann model based on multiple relaxation times is proposed in this paper. A special formula is given between two relaxation time parameters in the model. A rigorous analysis and the numerical experiments carried out show that the numerical boundary slip reduces dramatically by using the present model compared to the single-relaxation-time-based model.

Ultracold Nonreactive Molecules in an Optical Lattice: Connecting Chemistry to Many-Body Physics.

PubMed

Doçaj, Andris; Wall, Michael L; Mukherjee, Rick; Hazzard, Kaden R A

2016-04-01

We derive effective lattice models for ultracold bosonic or fermionic nonreactive molecules (NRMs) in an optical lattice, analogous to the Hubbard model that describes ultracold atoms in a lattice. In stark contrast to the Hubbard model, which is commonly assumed to accurately describe NRMs, we find that the single on-site interaction parameter U is replaced by a multichannel interaction, whose properties we elucidate. Because this arises from complex short-range collisional physics, it requires no dipolar interactions and thus occurs even in the absence of an electric field or for homonuclear molecules. We find a crossover between coherent few-channel models and fully incoherent single-channel models as the lattice depth is increased. We show that the effective model parameters can be determined in lattice modulation experiments, which, consequently, measure molecular collision dynamics with a vastly sharper energy resolution than experiments in a free-space ultracold gas.

Thermal transport in dimerized harmonic lattices: Exact solution, crossover behavior, and extended reservoirs

NASA Astrophysics Data System (ADS)

Chien, Chih-Chun; Kouachi, Said; Velizhanin, Kirill A.; Dubi, Yonatan; Zwolak, Michael

2017-01-01

We present a method for calculating analytically the thermal conductance of a classical harmonic lattice with both alternating masses and nearest-neighbor couplings when placed between individual Langevin reservoirs at different temperatures. The method utilizes recent advances in analytic diagonalization techniques for certain classes of tridiagonal matrices. It recovers the results from a previous method that was applicable for alternating on-site parameters only, and extends the applicability to realistic systems in which masses and couplings alternate simultaneously. With this analytic result in hand, we show that the thermal conductance is highly sensitive to the modulation of the couplings. This is due to the existence of topologically induced edge modes at the lattice-reservoir interface and is also a reflection of the symmetries of the lattice. We make a connection to a recent work that demonstrates thermal transport is analogous to chemical reaction rates in solution given by Kramers' theory [Velizhanin et al., Sci. Rep. 5, 17506 (2015)], 10.1038/srep17506. In particular, we show that the turnover behavior in the presence of edge modes prevents calculations based on single-site reservoirs from coming close to the natural—or intrinsic—conductance of the lattice. Obtaining the correct value of the intrinsic conductance through simulation of even a small lattice where ballistic effects are important requires quite large extended reservoir regions. Our results thus offer a route for both the design and proper simulation of thermal conductance of nanoscale devices.

The structural, electronic and optical properties of CuGa (SexS1-x)2 compounds from first-principle calculations

NASA Astrophysics Data System (ADS)

Shen, Ke-Sheng; Jiao, Zhao-Yong; Zhang, Xian-Zhou; Huang, Xiao-Fen

2013-11-01

The structural, electronic and optical properties of the CuGa (Se x S1- x )2 alloy system have been performed systematic within generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) implemented in the Cambridge serial total energy package (CASTEP) code. We calculate the lattice parameters and axial ratio, which agree with the experimental values quite well. The anion position parameters u are also predicted using the model of Abrahams and Bernstein and the results seem to be trustworthy as compared to the experimental and theoretical values. The total and part density of states are discussed which follow the common rule of the conventional semiconductors. The static dielectric tenser and refractive index are summarized compared with available experimental and theoretical values. Also the spectra of the dielectric functions, refractive index, reflectance, absorption coefficient and real parts of photoconductivity are discussed in details.

A decision method based on uncertainty reasoning of linguistic truth-valued concept lattice

NASA Astrophysics Data System (ADS)

Yang, Li; Xu, Yang

2010-04-01

Decision making with linguistic information is a research hotspot now. This paper begins by establishing the theory basis for linguistic information processing and constructs the linguistic truth-valued concept lattice for a decision information system, and further utilises uncertainty reasoning to make the decision. That is, we first utilise the linguistic truth-valued lattice implication algebra to unify the different kinds of linguistic expressions; second, we construct the linguistic truth-valued concept lattice and decision concept lattice according to the concrete decision information system and third, we establish the internal and external uncertainty reasoning methods and talk about the rationality of them. We apply these uncertainty reasoning methods into decision making and present some generation methods of decision rules. In the end, we give an application of this decision method by an example.

A study of the origin of large magnetic field coupled electric polarization in HoAl(BO3)4

NASA Astrophysics Data System (ADS)

Yu, Tian; Zhang, Han; Tyson, Trevor; Chen, Zhiqiang; Abeykoon, Milinda; Nelson, Christie; Bezmaternykh, Leonard

2015-03-01

The multiferroic system RAl(BO3)4 is known to exhibit a strong coupling of magnetic field to the electrical polarization. Recently a giant magnetoelectric effect was found in HoAl3(BO3)4 system. This phenomenon is considered quite interesting because the value discovered is significantly higher than reported values of linear magnetoelectric or even multiferroic compounds. We are conducting detailed structural measurements to understand the coupling. We are exploring the local and long range structure in these systems using x-ray PDF, XAFS and single crystal diffraction measurement between 10 K and 400 K. Structural parameters including lattice parameters and ADPs are being determined over the full temperature range. This work is supported by DOE Grant DE-FG02-07ER46402.

Machine learning action parameters in lattice quantum chromodynamics

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

Shanahan, Phiala; Trewartha, Daneil; Detmold, William

Numerical lattice quantum chromodynamics studies of the strong interaction underpin theoretical understanding of many aspects of particle and nuclear physics. Such studies require significant computing resources to undertake. A number of proposed methods promise improved efficiency of lattice calculations, and access to regions of parameter space that are currently computationally intractable, via multi-scale action-matching approaches that necessitate parametric regression of generated lattice datasets. The applicability of machine learning to this regression task is investigated, with deep neural networks found to provide an efficient solution even in cases where approaches such as principal component analysis fail. Finally, the high information contentmore » and complex symmetries inherent in lattice QCD datasets require custom neural network layers to be introduced and present opportunities for further development.« less

Machine learning action parameters in lattice quantum chromodynamics

DOE PAGES

Shanahan, Phiala; Trewartha, Daneil; Detmold, William

2018-05-16

Numerical lattice quantum chromodynamics studies of the strong interaction underpin theoretical understanding of many aspects of particle and nuclear physics. Such studies require significant computing resources to undertake. A number of proposed methods promise improved efficiency of lattice calculations, and access to regions of parameter space that are currently computationally intractable, via multi-scale action-matching approaches that necessitate parametric regression of generated lattice datasets. The applicability of machine learning to this regression task is investigated, with deep neural networks found to provide an efficient solution even in cases where approaches such as principal component analysis fail. Finally, the high information contentmore » and complex symmetries inherent in lattice QCD datasets require custom neural network layers to be introduced and present opportunities for further development.« less

Fluctuations and correlations of net baryon number, electric charge, and strangeness: A comparison of lattice QCD results with the hadron resonance gas model

NASA Astrophysics Data System (ADS)

Bazavov, A.; Bhattacharya, Tanmoy; DeTar, C. E.; Ding, H.-T.; Gottlieb, Steven; Gupta, Rajan; Hegde, P.; Heller, Urs M.; Karsch, F.; Laermann, E.; Levkova, L.; Mukherjee, Swagato; Petreczky, P.; Schmidt, Christian; Soltz, R. A.; Soeldner, W.; Sugar, R.; Vranas, Pavlos M.

2012-08-01

We calculate the quadratic fluctuations of net baryon number, electric charge and strangeness as well as correlations among these conserved charges in (2+1)-flavor lattice QCD at zero chemical potential. Results are obtained using calculations with tree-level improved gauge and the highly improved staggered quark actions with almost physical light and strange quark masses at three different values of the lattice cutoff. Our choice of parameters corresponds to a value of 160 MeV for the lightest pseudoscalar Goldstone mass and a physical value of the kaon mass. The three diagonal charge susceptibilities and the correlations among conserved charges have been extrapolated to the continuum limit in the temperature interval 150MeV≤T≤250MeV. We compare our results with the hadron resonance gas (HRG) model calculations and find agreement with HRG model results only for temperatures T≲150MeV. We observe significant deviations in the temperature range 160MeV≲T≲170MeV and qualitative differences in the behavior of the three conserved charge sectors. At T≃160MeV quadratic net baryon number fluctuations in QCD agree with HRG model calculations, while the net electric charge fluctuations in QCD are about 10% smaller and net strangeness fluctuations are about 20% larger. These findings are relevant to the discussion of freeze-out conditions in relativistic heavy ion collisions.

High temperature XRD of Cu2.1Zn0.9SnSe4

NASA Astrophysics Data System (ADS)

Chetty, Raju; Mallik, Ramesh Chandra

2014-04-01

Quaternary compound with chemical composition Cu2.1Zn0.9SnSe4 is prepared by solid state synthesis. High temperature XRD (X-Ray Diffraction) of this compound is used in studying the effect of temperature on lattice parameters and thermal expansion coefficients. Thermal expansion coefficient is one of the important quantities in evaluating the Grüneisen parameter which further useful in determining the lattice thermal conductivity of the material. The high temperature XRD of the material revealed that the lattice parameters as well as thermal expansion coefficients of the material increased with increase in temperature which confirms the presence of anharmonicty.

Microstructure and Properties of a Refractory NbCrMo0.5Ta0.5ZrTi Alloy (Preprint)

DTIC Science & Technology

2011-10-01

slightly enriched with Nb , Mo and Ta and depleted with Zr and Cr, and its lattice parameter after HIP was a = 324.76 ± 0.16 pm. The BCC2 phase was...FCC phase was highly enriched with Cr and it was identified as a Laves C15 phase, ( Zr ,Ta)(Cr,Mo, Nb )2, with the lattice parameter a = 733.38 ± 0.18 pm...with Nb , Mo and Ta and depleted with Zr and Cr, and its lattice parameter after HIP was a = 324.76 ± 0.16 pm. The BCC2 phase was enriched with Zr and Ti

X-ray line profile analysis of BaTiO3 thin film prepared by sol-gel deposition

NASA Astrophysics Data System (ADS)

Ooi, Zeen Vee; Saif, Ala'eddin A.; Wahab, Yufridin; Jamal, Zul Azhar Zahid

2017-04-01

Barium titanate (BaTiO3) thin film was prepared using sol-gel method and spun-coated on SiO2/Si substrate. The phase and crystallinity of the synthesized film were identified using X-ray diffractometer (XRD), which scanned at the range of 20° to 60°. The phase and lattice parameters of the fabricated film were extracted from the recorded XRD patterns using lattice geometry equations. The crystallite size and lattice strain were determined using X-ray line profile analysis (XLPA) with various approaches. The Scherrer equation was applied to the perovskite peaks of the film to explore the size contribution on the peak broadening. Meanwhile, the Williamson-Hall and size-strain plot (SSP) methods were used to review two main independent contributions, i.e. crystallite sizes and lattice strain, on the X-ray line broadening. From the analysis, it is found that Scherrer method gives smallest crystallite size value by ignoring the strain-induced broadening effect. On the other hand, Williamson-Hall and SSP graphs revealed the existence of the lattice strain within the film, which contributes to the broadening in the Bragg peak. The results that analyzed via both techniques show a linear trend with all data points fitted. However, result obtained from SSP method gives better settlement due to the best fit of the data.

Synchrotron X-ray characterization of mackinawite and uraninite relevant to bio-remediation of groundwater contaminated with uranium

NASA Astrophysics Data System (ADS)

Carpenter, J.; Hyun, S.; Hayes, K. F.

2010-12-01

Uranium (U) originating from mining operations for weapon manufacturing and nuclear energy production is a significant radionuclide contaminant in groundwater local to uranium mining, uranium milling, and uranium mill tailing (UMT) storage sites. In the USA, the Department of Energy (DOE) is currently overseeing approximately 24 Uranium Mill Tailing Remediation Action (UMTRA) sites which have collectively processed over 27 million tons of uranium ore1,2. In-Situ microbial bio-reduction of the highly mobile U6+ ion into the dramatically less mobile U4+ ion has been demonstrated as an effective remedial process to inhibit uranium migration in the aqueous phase3. The resistance of this process to oxidization and possible remobilization of U when bioremediation stops (and oxidants such as oxygen from the air or nitrate in water diffuse into the formation) in the long term is not known. UMTRA site studies3 have shown that iron sulfide solids are produced by sulfate reducing bacteria (SRB) during U bioremediation, and some forms of these iron sulfide solids are known to be effective oxidant scavengers, potentially protecting against re-oxidation and thus remobilization of U. This work is investigating the role of iron sulfide solids in the long-term immobilization of reduced U compounds after bioremediation is completed in groundwater local to UMTRA sites. Re-oxidation tests are being performed in packed media columns loaded with both FeS and U solids. High quality mackinawite (FeS), and uraninite (UO2) have been synthesized in our laboratory via a wet chemistry approach. These synthetic materials are expected to mimic the naturally occurring and biogenic materials present in biologically stimulated UMTRA sites. In order to establish the initial conditions of the prepared experimental columns and to compare synthetic and biogenic FeS and UO2, these synthesized materials have been characterized with synchrotron radiation at the Stanford Synchrotron Radiation Lightsource using synchrotron x-ray powder diffraction (SXRD) and extended x-ray absorption fine structure (EXAFS). SXRD data were collected and analyzed with profile fitting to determine lattice parameters and crystallite size for comparison with published values for both biogenic and synthetic materials. This is particularly of interest for UO2, as there is very little information on particle size and lattice parameters for synthetic UO2 in the literature. Profile fitting of the SXRD data for FeS gives lattice parameters of a = b = 3.668 and a mean crystallite size of 5 to 8 nm. Both of these values are in good agreement with published values. For fresh UO2, lattice parameters were determined as a = b = c = 5.4 nm for both freshly synthesized and aged (3 months) UO2 and particle size was determined to be 3.5 nm for fresh UO2 and 5.83 nm for aged UO2. This suggests a growth mechanism for crystallites over time, and an inferred decrease in reactivity.

Thermal rectification in mass-graded next-nearest-neighbor Fermi-Pasta-Ulam lattices

NASA Astrophysics Data System (ADS)

Romero-Bastida, M.; Miranda-Peña, Jorge-Orlando; López, Juan M.

2017-03-01

We study the thermal rectification efficiency, i.e., quantification of asymmetric heat flow, of a one-dimensional mass-graded anharmonic oscillator Fermi-Pasta-Ulam lattice both with nearest-neighbor (NN) and next-nearest-neighbor (NNN) interactions. The system presents a maximum rectification efficiency for a very precise value of the parameter that controls the coupling strength of the NNN interactions, which also optimizes the rectification figure when its dependence on mass asymmetry and temperature differences is considered. The origin of the enhanced rectification is the asymmetric local heat flow response as the heat reservoirs are swapped when a finely tuned NNN contribution is taken into account. A simple theoretical analysis gives an estimate of the optimal NNN coupling in excellent agreement with our simulation results.

Strong interplay between structure and electronic properties in CuIn(S,Se){2}: a first-principles study.

PubMed

Vidal, Julien; Botti, Silvana; Olsson, Pär; Guillemoles, Jean-François; Reining, Lucia

2010-02-05

We present a first-principles study of the electronic properties of CuIn(S,Se){2} (CIS) using state-of-the-art self-consistent GW and hybrid functionals. The calculated band gap depends strongly on the anion displacement u, an internal structural parameter that measures lattice distortion. This contrasts with the observed stability of the band gap of CIS solar panels under operating conditions, where a relatively large dispersion of values for u occurs. We solve this apparent paradox considering the coupled effect on the band gap of copper vacancies and lattice distortions. The correct treatment of d electrons in these materials requires going beyond density functional theory, and GW self-consistency is critical to evaluate the quasiparticle gap and the valence band maximum.

Strongly correlated fermions after a quantum quench.

PubMed

Manmana, S R; Wessel, S; Noack, R M; Muramatsu, A

2007-05-25

Using the adaptive time-dependent density-matrix renormalization group method, we study the time evolution of strongly correlated spinless fermions on a one-dimensional lattice after a sudden change of the interaction strength. For certain parameter values, two different initial states (e.g., metallic and insulating) lead to observables which become indistinguishable after relaxation. We find that the resulting quasistationary state is nonthermal. This result holds for both integrable and nonintegrable variants of the system.

Structural and electronic properties of half-metallic rare-earth perovskites

NASA Astrophysics Data System (ADS)

Khandy, Shakeel Ahmad; Islam, Ishtihadah; Bhat, Tahir Mohiuddin; Yousuf, Saleem; Gupta, Dinesh C.

2018-05-01

Systemic investigation of structural parameters and electronic properties inclusive of band profiles for BaPaO3 and BaUO3 have been performed. The empirical as well as DFT calculated lattice constants are in agreement with the previously reported results. The critical energy values confirm that the BaPaO3 has lesser migration energy than BaUO3. Both, these materials show a semiconducting, direct band gap in the low spin state with 2.3 eV for BaUO3 and for BaPaO3, its value is 3.9 eV.

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)

Baryon-baryon interactions and spin-flavor symmetry from lattice quantum chromodynamics

NASA Astrophysics Data System (ADS)

Wagman, Michael L.; Winter, Frank; Chang, Emmanuel; Davoudi, Zohreh; Detmold, William; Orginos, Kostas; Savage, Martin J.; Shanahan, Phiala E.; Nplqcd Collaboration

2017-12-01

Lattice quantum chromodynamics is used to constrain the interactions of two octet baryons at the S U (3 ) flavor-symmetric point, with quark masses that are heavier than those in nature (equal to that of the physical strange quark mass and corresponding to a pion mass of ≈806 MeV ). Specifically, the S -wave scattering phase shifts of two-baryon systems at low energies are obtained with the application of Lüscher's formalism, mapping the energy eigenvalues of two interacting baryons in a finite volume to the two-particle scattering amplitudes below the relevant inelastic thresholds. The leading-order low-energy scattering parameters in the two-nucleon systems that were previously obtained at these quark masses are determined with a refined analysis, and the scattering parameters in two other channels containing the Σ and Ξ baryons are constrained for the first time. It is found that the values of these parameters are consistent with an approximate S U (6 ) spin-flavor symmetry in the nuclear and hypernuclear forces that is predicted in the large-Nc limit of QCD. The two distinct S U (6 )-invariant interactions between two baryons are constrained for the first time at this value of the quark masses, and their values indicate an approximate accidental S U (16 ) symmetry. The S U (3 ) irreps containing the N N (1S0), N N (3S1) and 1/√{2 } (Ξ0n +Ξ-p )(3S1) channels unambiguously exhibit a single bound state, while the irrep containing the Σ+p (3S1) channel exhibits a state that is consistent with either a bound state or a scattering state close to threshold. These results are in agreement with the previous conclusions of the NPLQCD collaboration regarding the existence of two-nucleon bound states at this value of the quark masses.

Deterministic diffusion in flower-shaped billiards.

PubMed

Harayama, Takahisa; Klages, Rainer; Gaspard, Pierre

2002-08-01

We propose a flower-shaped billiard in order to study the irregular parameter dependence of chaotic normal diffusion. Our model is an open system consisting of periodically distributed obstacles in the shape of a flower, and it is strongly chaotic for almost all parameter values. We compute the parameter dependent diffusion coefficient of this model from computer simulations and analyze its functional form using different schemes, all generalizing the simple random walk approximation of Machta and Zwanzig. The improved methods we use are based either on heuristic higher-order corrections to the simple random walk model, on lattice gas simulation methods, or they start from a suitable Green-Kubo formula for diffusion. We show that dynamical correlations, or memory effects, are of crucial importance in reproducing the precise parameter dependence of the diffusion coefficent.

Bond length variation in Zn substituted NiO studied from extended X-ray absorption fine structure

NASA Astrophysics Data System (ADS)

Singh, S. D.; Poswal, A. K.; Kamal, C.; Rajput, Parasmani; Chakrabarti, Aparna; Jha, S. N.; Ganguli, Tapas

2017-06-01

Bond length behavior for Zn substituted NiO is determined through extended x-ray absorption fine structure (EXAFS) measurements performed at ambient conditions. We report bond length value of 2.11±0.01 Å for Zn-O of rock salt (RS) symmetry, when Zn is doped in RS NiO. Bond length for Zn substituted NiO RS ternary solid solutions shows relaxed behavior for Zn-O bond, while it shows un-relaxed behavior for Ni-O bond. These observations are further supported by first-principles calculations. It is also inferred that Zn sublattice remains nearly unchanged with increase in lattice parameter. On the other hand, Ni sublattice dilates for Zn compositions up to 20% to accommodate increase in the lattice parameter. However, for Zn compositions more than 20%, it does not further dilate. It has been attributed to the large disorder that is incorporated in the system at and beyond 20% of Zn incorporation in the cubic RS lattice of ternary solid solutions. For these large percentages of Zn incorporation, the Ni and the Zn atoms re-arrange themselves microscopically about the same nominal bond length rather than systematically increase in magnitude to minimize the energy of the system. This results in an increase in the Debye-Waller factor with increase in the Zn concentration rather than a systematic increase in the bond lengths.

Characterization of Strain Due to Nitrogen Doping Concentration Variations in Heavy Doped 4H-SiC

NASA Astrophysics Data System (ADS)

Yang, Yu; Guo, Jianqiu; Raghothamachar, Balaji; Chan, Xiaojun; Kim, Taejin; Dudley, Michael

2018-02-01

Highly doped 4H-SiC will show a significant lattice parameter difference with respect to the undoped material. We have applied the recently developed monochromatic contour mapping technique for 4H-SiC crystals to a 4H-SiC wafer crystal characterized by nitrogen doping concentration variation across the whole sample surface using a synchrotron monochromatic x-ray beam. Strain maps of 0008 and - 2203 planes were derived by deconvoluting the lattice parameter variations from the lattice tilt. Analysis reveals markedly different strain values within and out of the basal plane indicating the strain induced by nitrogen doping is anisotropic in the 4H-SiC hexagonal crystal structure. The highest strain calculated along growth direction [0001] and along [1-100] on the closed packed basal plane is up to - 4 × 10-4 and - 2.7 × 10-3, respectively. Using an anisotropic elasticity model by separating the whole bulk crystal into numerous identical rectangular prism units, the measured strain was related to the doping concentration and the calculated highest nitrogen level inside wafer crystal was determined to be 1.5 × 1020 cm-3. This is in agreement with observation of double Shockley stacking faults in the highly doped region that are predicted to nucleate at nitrogen levels above 2 × 1019 cm-3.

Monte Carlo simulations of backscattering process in dislocation-containing SrTiO3 single crystal

NASA Astrophysics Data System (ADS)

Jozwik, P.; Sathish, N.; Nowicki, L.; Jagielski, J.; Turos, A.; Kovarik, L.; Arey, B.

2014-05-01

Studies of defects formation in crystals are of obvious importance in electronics, nuclear engineering and other disciplines where materials are exposed to different forms of irradiation. Rutherford Backscattering/Channeling (RBS/C) and Monte Carlo (MC) simulations are the most convenient tool for this purpose, as they allow one to determine several features of lattice defects: their type, concentration and damage accumulation kinetic. On the other hand various irradiation conditions can be efficiently modeled by ion irradiation method without leading to the radioactivity of the sample. Combination of ion irradiation with channeling experiment and MC simulations appears thus as a most versatile method in studies of radiation damage in materials. The paper presents the results on such a study performed on SrTiO3 (STO) single crystals irradiated with 320 keV Ar ions. The samples were analyzed also by using HRTEM as a complementary method which enables the measurement of geometrical parameters of crystal lattice deformation in the vicinity of dislocations. Once the parameters and their variations within the distance of several lattice constants from the dislocation core are known, they may be used in MC simulations for the quantitative determination of dislocation depth distribution profiles. The final outcome of the deconvolution procedure are cross-sections values calculated for two types of defects observed (RDA and dislocations).

EPR and optical absorption studies of paramagnetic molecular ion (VO2+) in Lithium Sodium Acid Phthalate single crystal

NASA Astrophysics Data System (ADS)

Subbulakshmi, N.; Kumar, M. Saravana; Sheela, K. Juliet; Krishnan, S. Radha; Shanmugam, V. M.; Subramanian, P.

2017-12-01

Electron Paramagnetic Resonance (EPR) spectroscopic studies of VO2+ ions as paramagnetic impurity in Lithium Sodium Acid Phthalate (LiNaP) single crystal have been done at room temperature on X-Band microwave frequency. The lattice parameter values are obtained for the chosen system from Single crystal X-ray diffraction study. Among the number of hyperfine lines in the EPR spectra only two sets are reported from EPR data. The principal values of g and A tensors are evaluated for the two different VO2+ sites I and II. They possess the crystalline field around the VO2+ as orthorhombic. Site II VO2+ ion is identified as substitutional in place of Na1 location and the other site I is identified as interstitial location. For both sites in LiNaP, VO2+ are identified in octahedral coordination with tetragonal distortion as seen from the spin Hamiltonian parameter values. The ground state of vanadyl ion in the LiNaP single crystal is dxy. Using optical absorption data the octahedral and tetragonal parameters are calculated. By correlating EPR and optical data, the molecular orbital bonding parameters have been discussed for both sites.

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

Zhu Tangkui, E-mail: zhutangkui@sohu.com; Li, Miaoquan, E-mail: honeymli@nwpu.edu.cn

Effect of hydrogen content on the lattice parameter of Ti-6Al-4V alloy has been investigated by X-ray diffraction. The experimental results show that the solution of hydrogen in the Ti-6Al-4V alloy affects significantly on the lattice parameters of {alpha}, {beta} and {delta} phases, especially the {beta} phase. Furthermore, the critical hydrogen content of {delta} hydride formation for Ti-6Al-4V alloy is 0.385 wt.%. When the hydrogen content is lower than the critical hydrogen content, the {delta} hydride cannot precipitate and the lattice parameter ({alpha}) of {beta} phase linearly increases with the increasing of hydrogen content. When the hydrogen content is higher thanmore » the critical hydrogen content, the {delta} hydride precipitates and the lattice parameter ({alpha}) of {beta} phase varies inconspicuously with hydrogen content. In addition, the effects of lattice variations and {delta} hydride formation on microstructure are discussed. The {alpha}/{beta} interfaces of lamellar transformed {beta} phase become fuzzy with the increasing of hydrogen content because of the lattice expansion of {beta} phase. Compared with that of the Ti-6Al-4V alloy at low hydrogen content ({<=} 0.385 wt.%), the contrasts of primary {alpha} phase and transformed {beta} phase of Ti-6Al-4V alloy at high hydrogen content ({>=} 0.385 wt.%) were completely reversed due to the formation of {delta} hydride. - Research Highlights: {yields} A novel method for determining {delta} hydride in Ti-6Al-4V alloy is presented. {yields} The critical hydrogen content of {delta} hydride formation is 0.385 wt.%. {yields} The lattice parameter of {beta} phase can be expressed as follows: a=0.323(1+9.9x10{sup -2}C{sub H}) . {yields} Precipitation of {delta} hydride has a significant influence on the microstructure. {yields} The {alpha}/{beta} interfaces of transformed {beta} phase became fuzzy in the hydrogenated alloy.« less

Ordering process in the diffusively coupled logistic lattice

NASA Astrophysics Data System (ADS)

Conrado, Claudine V.; Bohr, Tomas

1991-08-01

We study the ordering process in a lattice of diffusively coupled logistic maps for increasing lattice size. Within a window of parameters, the system goes into a weakly chaotic state with long range "antiferromagnetic" order. This happens for arbitrary lattice size L and the ordering time behaves as t ~ L2 as we would expect from a picture of diffusing defects.

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

Effects of guest atomic species on the lattice thermal conductivity of type-I silicon clathrate studied via classical molecular dynamics

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

Kumagai, Tomohisa, E-mail: kumagai@criepi.denken.or.jp; Nakamura, Kaoru; Yamada, Susumu

The effects of guest atomic species in Si clathrates on the lattice thermal conductivity were studied using classical molecular dynamics calculations. The interaction between a host atom and a guest atom was described by the Morse potential function while that between host atoms was described by the Tersoff potential. The parameters of the potentials were newly determined for this study such that the potential curves obtained from first-principles calculations for the insertion of a guest atom into a Si cage were successfully reproduced. The lattice thermal conductivities were calculated by using the Green-Kubo method. The experimental lattice thermal conductivity ofmore » Ba{sub 8}Ga{sub 16}Si{sub 30} can be successfully reproduced using the method. As a result, the lattice thermal conductivities of type-I Si clathrates, M{sub 8}Si{sub 46} (M = Na, Mg, K, Ca Rb, Sr, Cs, or Ba), were obtained. It is found that the lattice thermal conductivities of M{sub 8}Si{sub 46}, where M is IIA elements (i.e., M = Mg, Ca, Sr, or Ba) tend to be lower than those of M{sub 8}Si{sub 46}, where M is IA elements (i.e., M = Na, K, Rb, or Cs). Those of {sup m}M{sub 8}Si{sub 46}, where m was artificially modified atomic weight were also obtained. The obtained lattice thermal conductivity can be regarded as a function of a characteristic frequency, f{sub c}. That indicates minimum values around f{sub c}=2-4 THz, which corresponds to the center of the frequencies of the transverse acoustic phonon modes associated with Si cages.« less

High temperature XRD of Cu{sub 2.1}Zn{sub 0.9}SnSe{sub 4}

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

Chetty, Raju, E-mail: rcmallik@physics.iisc.ernet.in; Mallik, Ramesh Chandra, E-mail: rcmallik@physics.iisc.ernet.in

2014-04-24

Quaternary compound with chemical composition Cu{sub 2.1}Zn{sub 0.9}SnSe{sub 4} is prepared by solid state synthesis. High temperature XRD (X-Ray Diffraction) of this compound is used in studying the effect of temperature on lattice parameters and thermal expansion coefficients. Thermal expansion coefficient is one of the important quantities in evaluating the Grüneisen parameter which further useful in determining the lattice thermal conductivity of the material. The high temperature XRD of the material revealed that the lattice parameters as well as thermal expansion coefficients of the material increased with increase in temperature which confirms the presence of anharmonicty.

Time evolution and dynamical phase transitions at a critical time in a system of one-dimensional bosons after a quantum quench.

PubMed

Mitra, Aditi

2012-12-28

A renormalization group approach is used to show that a one-dimensional system of bosons subject to a lattice quench exhibits a finite-time dynamical phase transition where an order parameter within a light cone increases as a nonanalytic function of time after a critical time. Such a transition is also found for a simultaneous lattice and interaction quench where the effective scaling dimension of the lattice becomes time dependent, crucially affecting the time evolution of the system. Explicit results are presented for the time evolution of the boson interaction parameter and the order parameter for the dynamical transition as well as for more general quenches.

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.

Strong dynamics and lattice gauge theory

NASA Astrophysics Data System (ADS)

Schaich, David

In this dissertation I use lattice gauge theory to study models of electroweak symmetry breaking that involve new strong dynamics. Electroweak symmetry breaking (EWSB) is the process by which elementary particles acquire mass. First proposed in the 1960s, this process has been clearly established by experiments, and can now be considered a law of nature. However, the physics underlying EWSB is still unknown, and understanding it remains a central challenge in particle physics today. A natural possibility is that EWSB is driven by the dynamics of some new, strongly-interacting force. Strong interactions invalidate the standard analytical approach of perturbation theory, making these models difficult to study. Lattice gauge theory is the premier method for obtaining quantitatively-reliable, nonperturbative predictions from strongly-interacting theories. In this approach, we replace spacetime by a regular, finite grid of discrete sites connected by links. The fields and interactions described by the theory are likewise discretized, and defined on the lattice so that we recover the original theory in continuous spacetime on an infinitely large lattice with sites infinitesimally close together. The finite number of degrees of freedom in the discretized system lets us simulate the lattice theory using high-performance computing. Lattice gauge theory has long been applied to quantum chromodynamics, the theory of strong nuclear interactions. Using lattice gauge theory to study dynamical EWSB, as I do in this dissertation, is a new and exciting application of these methods. Of particular interest is non-perturbative lattice calculation of the electroweak S parameter. Experimentally S ≈ -0.15(10), which tightly constrains dynamical EWSB. On the lattice, I extract S from the momentum-dependence of vector and axial-vector current correlators. I created and applied computer programs to calculate these correlators and analyze them to determine S. I also calculated the masses and other properties of the new particles predicted by these theories. I find S ≳ 0.1 in the specific theories I study. Although this result still disagrees with experiment, it is much closer to the experimental value than is the conventional wisdom S ≳ 0.3. These results encourage further lattice studies to search for experimentally viable strongly-interacting theories of EWSB.

Irradiation effects and micro-structural changes in large grain uranium dioxide fuel investigated by micro-beam X-ray diffraction

NASA Astrophysics Data System (ADS)

Mieszczynski, C.; Kuri, G.; Degueldre, C.; Martin, M.; Bertsch, J.; Borca, C. N.; Grolimund, D.; Delafoy, Ch.; Simoni, E.

2014-01-01

Microstructural changes in a set of commercial grade UO2 fuel samples have been investigated using synchrotron based micro-focused X-ray fluorescence (μ-XRF) and X-ray diffraction (μ-XRD) techniques. The results are associated with conventional UO2 materials and relatively larger grain chromia-doped UO2 fuels, irradiated in a commercial light water reactor plant (average burn-up: 40 MW d kg-1). The lattice parameters of UO2 in fresh and irradiated specimens have been measured and compared with theoretical predictions. In the pristine state, the doped fuel has a somewhat smaller lattice parameter than the standard UO2 as a result of chromia doping. Increase in micro-strain and lattice parameter in irradiated materials is highlighted. All irradiated samples behave in a similar manner with UO2 lattice expansion occurring upon irradiation, where any Cr induced effect seems insignificant and accumulated lattice defects prevail. Elastic strain energy densities in the irradiated fuels are also evaluated based on the UO2 crystal lattice strain and non-uniform strain. The μ-XRD patterns further allow the evaluation of the crystalline domain size and sub-grain formation at different locations of the irradiated UO2 pellets.

Additive-manufactured sandwich lattice structures: A numerical and experimental investigation

NASA Astrophysics Data System (ADS)

Fergani, Omar; Tronvoll, Sigmund; Brøtan, Vegard; Welo, Torgeir; Sørby, Knut

2017-10-01

The utilization of additive-manufactured lattice structures in engineered products is becoming more and more common as the competitiveness of AM as a production technology has increased during the past several years. Lattice structures may enable important weight reductions as well as open opportunities to build products with customized functional properties, thanks to the flexibility of AM for producing complex geometrical configurations. One of the most critical aspects related to taking AM into new application areas—such as safety critical products—is currently the limited understanding of the mechanical behavior of sandwich-based lattice structure mechanical under static and dynamic loading. In this study, we evaluate manufacturability of lattice structures and the impact of AM processing parameters on the structural behavior of this type of sandwich structures. For this purpose, we conducted static compression testing for a variety of geometry and manufacturing parameters. Further, the study discusses a numerical model capable of predicting the behavior of different lattice structure. A reasonably good correlation between the experimental and numerical results was observed.

The 57Fe Mössbauer parameters of pyrite and marcasite with different provenances

USGS Publications Warehouse

Evans, B.J.; Johnson, R.G.; Senftle, F.E.; Cecil, C.B.; Dulong, F.

1982-01-01

The Mössbauer parameters of pyrite and marcasite exhibit appreciable variations, which bear no simple relationship to the geological environment in which they occur but appear to be selectively influenced by impurities, especially arsenic, in the pyrite lattice. Quantitative and qualitative determinations of pyrite/marcasite mechanical mixtures are straightforward at 298 K and 77 K but do require least-squares computer fittings and are limited to accuracies ranging from ±5 to ±15 per cent by uncertainties in the parameter values of the pure phases. The methodology and results of this investigation are directly applicable to coals for which the presence and relative amounts of pyrite and marcasite could be of considerable genetic significance.

Capturing anharmonicity in a lattice thermal conductivity model for high-throughput predictions

DOE PAGES

Miller, Samuel A.; Gorai, Prashun; Ortiz, Brenden R.; ...

2017-01-06

High-throughput, low-cost, and accurate predictions of thermal properties of new materials would be beneficial in fields ranging from thermal barrier coatings and thermoelectrics to integrated circuits. To date, computational efforts for predicting lattice thermal conductivity (κ L) have been hampered by the complexity associated with computing multiple phonon interactions. In this work, we develop and validate a semiempirical model for κ L by fitting density functional theory calculations to experimental data. Experimental values for κ L come from new measurements on SrIn 2O 4, Ba 2SnO 4, Cu 2ZnSiTe 4, MoTe 2, Ba 3In 2O 6, Cu 3TaTe 4, SnO,more » and InI as well as 55 compounds from across the published literature. Here, to capture the anharmonicity in phonon interactions, we incorporate a structural parameter that allows the model to predict κ L within a factor of 1.5 of the experimental value across 4 orders of magnitude in κ L values and over a diverse chemical and structural phase space, with accuracy similar to or better than that of computationally more expensive models.« less

Origin of low thermal conductivity in SnSe

NASA Astrophysics Data System (ADS)

Xiao, Yu; Chang, Cheng; Pei, Yanling; Wu, Di; Peng, Kunling; Zhou, Xiaoyuan; Gong, Shengkai; He, Jiaqing; Zhang, Yongsheng; Zeng, Zhi; Zhao, Li-Dong

2016-09-01

We provide direct evidence to understand the origin of low thermal conductivity of SnSe using elastic measurements. Compared to state-of-the-art lead chalcogenides Pb Q (Q =Te , Se, S), SnSe exhibits low values of sound velocity (˜1420 m /s ) , Young's modulus (E ˜27.7 GPa ) , and shear modulus (G ˜9.6 GPa ) , which are ascribed to the extremely weak Sn-Se atomic interactions (or bonds between layers); meanwhile, the deduced average Grüneisen parameter γ of SnSe is as large as ˜3.13, originating from the strong anharmonicity of the bonding arrangement. The calculated phonon mean free path (l ˜ 0.84 nm) at 300 K is comparable to the lattice parameters of SnSe, indicating little room is left for further reduction of the thermal conductivity through introducing nanoscale microstructures and microscale grain boundaries. The low elastic properties indicate that the weak chemical bonding stiffness of SnSe generally causes phonon modes softening which eventually slows down phonon propagation. This work provides insightful data to understand the low lattice thermal conductivity of SnSe.

Modeling and simulation of driver's anticipation effect in a two lane system on curved road with slope

NASA Astrophysics Data System (ADS)

Kaur, Ramanpreet; Sharma, Sapna

2018-06-01

The complexity of traffic flow phenomena on curved road with slope is investigated and a new lattice model is presented with the addition of driver's anticipation effect for two lane system. The condition under which the free flow turns into the jammed one, is obtained theoretically by using stability analysis. The results obtained through linear analysis indicates that the stable region increases (decreases) corresponding to uphill (downhill) case due to increasing slope angle for fixed anticipation parameter. It is found that when the vehicular density becomes higher than a critical value, traffic jam appears in the form of kink antikink density waves. Analytically, the kink antikink density waves are described by the solution of mKdV equation obtained from non linear analysis. In addition, the theoretical results has been verified through numerical simulation, which confirm that the slope on a curved highway significantly influence the traffic dynamics and traffic jam can be suppressed efficiently by considering the anticipation parameter in a two lane lattice model when lane changing is allowed.

QCD Coupling from a Nonperturbative Determination of the Three-Flavor Λ Parameter

DOE PAGES

Bruno, Mattia; Brida, Mattia Dalla; Fritzsch, Patrick; ...

2017-09-08

We present a lattice determination of the Λ parameter in three-flavor QCD and the strong coupling at the Z pole mass. Computing the nonperturbative running of the coupling in the range from 0.2 to 70 GeV, and using experimental input values for the masses and decay constants of the pion and the kaon, we obtain Λ(3)MS=341(12) MeV. The nonperturbative running up to very high energies guarantees that systematic effects associated with perturbation theory are well under control. Using the four-loop prediction for Λ(5)MS/Λ(3)MS yields α(5)MS(mZ)=0.11852(84).

Possible 3rd order phase transition at T=0 in 4D gluodynamics

NASA Astrophysics Data System (ADS)

Li, L.; Meurice, Y.

2006-02-01

We revisit the question of the convergence of lattice perturbation theory for a pure SU(3) lattice gauge theory in four dimensions. Using a series for the average plaquette up to order 10 in the weak coupling parameter β-1, we show that the analysis of the extrapolated ratio and the extrapolated slope suggests the possibility of a nonanalytical power behavior of the form (1/β-1/5.7(1))1.0(1), in agreement with another analysis based on the same assumption. This would imply that the third derivative of the free energy density diverges near β=5.7. We show that the peak in the third derivative of the free energy present on 44 lattices disappears if the size of the lattice is increased isotropically up to a 104 lattice. On the other hand, on 4×L3 lattices, a jump in the third derivative persists when L increases, and follows closely the known values of βc for the first order finite temperature transition. We show that the apparent contradiction at zero temperature can be resolved by moving the singularity in the complex 1/β plane. If the imaginary part of the location of the singularity Γ is within the range 0.001<Γ<0.01, it is possible to limit the second derivative of P within an acceptable range without affecting drastically the behavior of the perturbative coefficients. We discuss the possibility of checking the existence of these complex singularities by using the strong coupling expansion or calculating the zeroes of the partition function.

Phase transitions in a system of long rods on two-dimensional lattices by means of information theory

NASA Astrophysics Data System (ADS)

Vogel, E. E.; Saravia, G.; Ramirez-Pastor, A. J.

2017-12-01

The orientational phase transitions that occur in the deposition of longitudinal polymers of length k (in terms of lattice units) are characterized by information theory techniques. We calculate the absolute value of an order parameter δ , which weights the relative orientations of the deposited rods, which varies between 0.0 (random orientation) and 1.0 (fully oriented in either of the two equivalent directions in an L ×L square lattice). A Monte Carlo (MC) algorithm is implemented to induce a dynamics allowing for accommodation of the rods for any given density or coverage θ (ratio of the occupied sites over all the sites in the lattice). The files storing δ (t ) (with time t measured in MC steps) are then treated by data recognizer wlzip based on data compressor techniques yielding the information content measured by a parameter η (θ ) . This allows us to recognize two maxima separated by a well-defined minimum for η (θ ) provided k ≥7 . The first maximum is associated with an isotropic-nematic (I -N ) phase transition occurring at intermediate density, while the second maximum is associated with some kind of nematic-isotropic transition at high coverage. In the cases of k <7 , the curves for η (θ ) are almost constant, presenting a very broad maximum which can hardly be associated with a phase transition. The study varies L and k , allowing for a basic scaling of the found critical densities towards the thermodynamic limit. These calculations confirm the tendency obtained by different methods in the case of the intermediate-density I -N phase transition, while this tendency is established here in the case of the high-density phase transition.

Comparative study on inorganic composition and crystallographic properties of cortical and cancellous bone.

PubMed

Wang, Xiao-Yan; Zuo, Yi; Huang, Di; Hou, Xian-Deng; Li, Yu-Bao

2010-12-01

To comparatively investigate the inorganic composition and crystallographic properties of cortical and cancellous bone via thermal treatment under 700 °C. Thermogravimetric measurement, infrared spectrometer, X-ray diffraction, chemical analysis and X-ray photo-electron spectrometer were used to test the physical and chemical properties of cortical and cancellous bone at room temperature 250 °C, 450 °C, and 650 °C, respectively. The process of heat treatment induced an extension in the a-lattice parameter and changes of the c-lattice parameter, and an increase in the crystallinity reflecting lattice rearrangement after release of lattice carbonate and possible lattice water. The mineral content in cortical and cancellous bone was 73.2wt% and 71.5wt%, respectively. For cortical bone, the weight loss was 6.7% at the temperature from 60 °C to 250 °C, 17.4% from 250 °C to 450 °C, and 2.7% from 450 °C to 700 °C. While the weight loss for the cancellous bone was 5.8%, 19.9%, and 2.8 % at each temperature range, the Ca/P ratio of cortical bone was 1.69 which is higher than the 1.67 of stoichiometric HA due to the B-type CO₃²⁻ substitution in apatite lattice. The Ca/P ratio of cancellous bone was lower than 1.67, suggesting the presence of more calcium deficient apatite. The collagen fibers of cortical bone were arrayed more orderly than those of cancellous bone, while their mineralized fibers ollkded similar. The minerals in both cortical and cancellous bone are composed of poorly crystallized nano-size apatite crystals with lattice carbonate and possible lattice water. The process of heat treatment induces a change of the lattice parameter, resulting in lattice rearrangement after the release of lattice carbonate and lattice water and causing an increase in crystal size and crystallinity. This finding is helpful for future biomaterial design, preparation and application. Copyright © 2010 The Editorial Board of Biomedical and Environmental Sciences. Published by Elsevier B.V. All rights reserved.

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.

Bulk Properties of Ni3Al(gamma') With Cu and Au Additions

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Ferrante, John

1995-01-01

The BFS method for alloys is applied to the study of 200 alloys obtained from adding Cu and Au impurities to a Ni3Al matrix. We analyze the trends in the bulk properties of these alloys (heat of formation, lattice parameter, and bulk modulus) and detect specific alloy compositions for which these quantities have particular values. A detailed analysis of the atomic interactions that lead to the preferred ordering patterns is presented.

Analysis of benchmark critical experiments with ENDF/B-VI data sets

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

Hardy, J. Jr.; Kahler, A.C.

1991-12-31

Several clean critical experiments were analyzed with ENDF/B-VI data to assess the adequacy of the data for U{sup 235}, U{sup 238} and oxygen. These experiments were (1) a set of homogeneous U{sup 235}-H{sub 2}O assemblies spanning a wide range of hydrogen/uranium ratio, and (2) TRX-1, a simple, H{sub 2}O-moderated Bettis lattice of slightly-enriched uranium metal rods. The analyses used the Monte Carlo program RCP01, with explicit three-dimensional geometry and detailed representation of cross sections. For the homogeneous criticals, calculated k{sub crit} values for large, thermal assemblies show good agreement with experiment. This supports the evaluated thermal criticality parameters for U{supmore » 235}. However, for assemblies with smaller H/U ratios, k{sub crit} values increase significantly with increasing leakage and flux-spectrum hardness. These trends suggest that leakage is underpredicted and that the resonance eta of the ENDF/B-VI U{sup 235} is too large. For TRX-1, reasonably good agreement is found with measured lattice parameters (reaction-rate ratios). Of primary interest is rho28, the ratio of above-thermal to thermal U{sup 238} capture. Calculated rho28 is 2.3 ({+-} 1.7) % above measurement, suggesting that U{sup 238} resonance capture remains slightly overpredicted with ENDF/B-VI. However, agreement is better than observed with earlier versions of ENDF/B.« less

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.

Magnetic field-induced changes of lattice parameters and thermal expansion behavior of the CoMnSi compound

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

Kou, R. H.; Gao, J.; Wang, G.

2016-02-01

The crystal structure of the CoMnSi compound during zero-field cooling and field cooling from room temperature down to 200 K was studied using the synchrotron radiation X-ray diffraction technique. The results show that the lattice parameters and thermal expansion behavior of the sample are changed by the applied magnetic fields. The lattice contracts along the a axis, but expands along the b and c axes. Due to enlarged and anisotropic changes under a magnetic field of 6 T, the lattice shows an invar-like behavior along all three axes. Critical interatomic distances and bond angles also show large changes under themore » influence of such a high magnetic field. These magnetic field-induced changes of the lattice are discussed with respect to their contributions to the large magnetocaloric effect of the CoMnSi compound.« less

Mobility Optimization in LaxBa1-xSnO3 Thin Films Deposited via High Pressure Oxygen Sputtering

NASA Astrophysics Data System (ADS)

Postiglione, William Michael

BaSnO3 (BSO) is one of the most promising semiconducting oxides currently being explored for use in future electronic applications. BSO possesses a unique combination of high room temperature mobility (even at very high carrier concentrations, > 1019 cm-3), wide band gap, and high temperature stability, making it a potentially useful material for myriad applications. Significant challenges remain however in optimizing the properties and processing of epitaxial BSO, a critical step towards industrial applications. In this study we investigate the viability of using high pressure oxygen sputtering to produce high mobility La-doped BSO thin films. In the first part of our investigation we synthesized, using solid state reaction, phase-pure stoichiometric polycrystalline 2% La-doped BaSnO 3 for use as a target material in our sputtering system. We verified the experimental bulk lattice constant, 4.117 A, to be in good agreement with literature values. Next, we set out to optimize the growth conditions for DC sputtering of La doped BaSnO3. We found that mobility for all our films increased monotonically with deposition temperature, suggesting the optimum temperature for deposition is > 900 °C and implicating a likely improvement in transport properties with post-growth thermal anneal. We then preformed systematic studies aimed at probing the effects of varying thickness and deposition rate to optimize the structural and electronic transport properties in unbuffered BSO films. In this report we demonstrate the ability to grow 2% La BSO thin films with an effective dopant activation of essentially 100%. Our films showed fully relaxed (bulk), out-of-plane lattice parameter values when deposited on LaAlO3, MgO, and (LaAlO3)0.3(Sr2 TaAlO6)0.7 substrates, and slightly expanded out-of-plane lattice parameters for films deposited on SrTiO3, GdScO3, and PrScO3 substrates. The surface roughness's of our films were measured via AFM, and determined to be on the nm scale or better. Specular XRD measurements confirmed highly crystalline films with narrow rocking curve FWHMs on the order of 0.05°. The optimum thickness found to maximize mobility was around 100 nm for films deposited at 8 A/min. These films exhibited room temperature mobilities in excess of 50 cm 2V-1s-1 at carrier concentrations 3 x 1020 cm-3 across 4 different substrate materials (LaAlO3, SrTiO3, GdScO3, and PrScO 3). Contrary to expectations, our findings showed no dependence of mobility on substrate mismatch, indicating that threading dislocations are either not the dominant scattering source, or that threading dislocation density in the films was constant regardless of the substrate. The highest mobility film achieved in this study, 70 cm2V -1s-1, was measured for a film grown at a considerably slower rate ( 2 A/min) and lower thickness ( 380 A). Said film was deposited on a PrScO3 (110) substrate, the most closely lattice matched substrate commercially available for BSO (-2.2% pseudo-cubic). This film showed a high out-of-plane lattice parameter from X-ray diffraction (aop = 4.158 A), suggesting a significantly strained film. This result highlights the possibility of sputtering coherent, fully strained, BSO films, far exceeding the theoretical critical thickness for misfit dislocation formation, on closely lattice matched substrates. Overall, this work validates the concept of high pressure oxygen sputtering to produce high mobility La-doped BSO films. The mobility values reported in this thesis are comparable to those found for films deposited via pulsed laser deposition in previous studies, and represent record values for sputter deposited BSO thin films.

Comments on the compatibility of thermodynamic equilibrium conditions with lattice propagators

NASA Astrophysics Data System (ADS)

Canfora, Fabrizio; Giacomini, Alex; Pais, Pablo; Rosa, Luigi; Zerwekh, Alfonso

2016-08-01

In this paper the compatibility is analyzed of the non-perturbative equations of state of quarks and gluons arising from the lattice with some natural requirements for self-gravitating objects at equilibrium: the existence of an equation of state (namely, the possibility to define the pressure as a function of the energy density), the absence of superluminal propagation and Le Chatelier's principle. It is discussed under which conditions it is possible to extract an equation of state (in the above sense) from the non-perturbative propagators arising from the fits of the latest lattice data. In the quark case, there is a small but non-vanishing range of temperatures in which it is not possible to define a single-valued functional relation between density and pressure. Interestingly enough, a small change of the parameters appearing in the fit of the lattice quark propagator (of around 10 %) could guarantee the fulfillment of all the three conditions (keeping alive, at the same time, the violation of positivity of the spectral representation, which is the expected signal of confinement). As far as gluons are concerned, the analysis shows very similar results. Whether or not the non-perturbative quark and gluon propagators satisfy these conditions can have a strong impact on the estimate of the maximal mass of quark stars.

Critical behavior of the anisotropic Heisenberg model by effective-field renormalization group

NASA Astrophysics Data System (ADS)

de Sousa, J. Ricardo; Fittipaldi, I. P.

1994-05-01

A real-space effective-field renormalization-group method (ERFG) recently derived for computing critical properties of Ising spins is extended to treat the quantum spin-1/2 anisotropic Heisenberg model. The formalism is based on a generalized but approximate Callen-Suzuki spin relation and utilizes a convenient differential operator expansion technique. The method is illustrated in several lattice structures by employing its simplest approximation version in which clusters with one (N'=1) and two (N=2) spins are used. The results are compared with those obtained from the standard mean-field (MFRG) and Migdal-Kadanoff (MKRG) renormalization-group treatments and it is shown that this technique leads to rather accurate results. It is shown that, in contrast with the MFRG and MKRG predictions, the EFRG, besides correctly distinguishing the geometries of different lattice structures, also provides a vanishing critical temperature for all two-dimensional lattices in the isotropic Heisenberg limit. For the simple cubic lattice, the dependence of the transition temperature Tc with the exchange anisotropy parameter Δ [i.e., Tc(Δ)], and the resulting value for the critical thermal crossover exponent φ [i.e., Tc≂Tc(0)+AΔ1/φ ] are in quite good agreement with results available in the literature in which more sophisticated treatments are used.

Group III impurities Si interstitials interaction caused by ion irradiation

NASA Astrophysics Data System (ADS)

Romano, L.; Piro, A. M.; De Bastiani, R.; Grimaldi, M. G.; Rimini, E.

2006-01-01

The off-lattice displacement of substitutional impurities (B, Ga) in Si caused by irradiation with energetic light ion beams has been investigated. Samples have been prepared by solid phase epitaxy (SPE) of pre-amorphized Si subsequently implanted with B and Ga at a concentration of about 1 × 1020 at/cm3 confined in a 300 nm thick surface region. The off-lattice displacement of the impurities was induced at room temperature (RT) by irradiation with high energy (>600 keV) light ion beams (H, He) and detected by the channelling technique along different axes, using the 11B(p,α)8Be reaction and standard RBS, for B and Ga, respectively. The normalized channelling yield χ of the impurity signal increases with the ion fluence, indicating a progressive off-lattice displacement of the dopant during irradiation, until it saturates at χF < 1 suggesting a non-random displacement of the dopant. Although the precise value of χF depends on the channelling direction and dopant species, the off-lattice displacement rate, deduced from the χ versus interstitial fluence curve, only depends on the excess of Si self-interstitials (SiI) generated by the irradiating beam through a parameter σ that can be interpreted as an effective cross-section for the impurity-SiI interaction.

Canonical phase diagrams of the 1D Falicov-Kimball model at T = O

NASA Astrophysics Data System (ADS)

Gajek, Z.; Jȩdrzejewski, J.; Lemański, R.

1996-02-01

The Falicov-Kimball model of spinless quantum electrons hopping on a 1-dimensional lattice and of immobile classical ions occupying some lattice sites, with only intrasite coupling between those particles, have been studied at zero temperature by means of well-controlled numerical procedures. For selected values of the unique coupling parameter U the restricted phase diagrams (based on all the periodic configurations of localized particles (ions) with period not greater than 16 lattice constants, typically) have been constructed in the grand-canonical ensemble. Then these diagrams have been translated into the canonical ensemble. Compared to the diagrams obtained in other studies our ones contain more details, in particular they give better insight into the way the mixtures of periodic phases are formed. Our study has revealed several families of new characteristic phases like the generalized most homogeneous and the generalized crenel phases, a first example of a structural phase transition and a tendency to build up an additional symmetry - the hole-particle symmetry with respect to the ions (electrons) only, as U decreases.

Finite volume effects in the chiral extrapolation of baryon masses

NASA Astrophysics Data System (ADS)

Lutz, M. F. M.; Bavontaweepanya, R.; Kobdaj, C.; Schwarz, K.

2014-09-01

We perform an analysis of the QCD lattice data on the baryon octet and decuplet masses based on the relativistic chiral Lagrangian. The baryon self-energies are computed in a finite volume at next-to-next-to-next-to-leading order (N3LO), where the dependence on the physical meson and baryon masses is kept. The number of free parameters is reduced significantly down to 12 by relying on large-Nc sum rules. Altogether we describe accurately more than 220 data points from six different lattice groups, BMW, PACS-CS, HSC, LHPC, QCDSF-UKQCD and NPLQCD. Values for all counterterms relevant at N3LO are predicted. In particular we extract a pion-nucleon sigma term of 39-1+2 MeV and a strangeness sigma term of the nucleon of σsN=84-4+28 MeV. The flavor SU(3) chiral limit of the baryon octet and decuplet masses is determined with (802±4) and (1103±6) MeV. Detailed predictions for the baryon masses as currently evaluated by the ETM lattice QCD group are made.

Dark Solitons in FPU Lattice Chain

NASA Astrophysics Data System (ADS)

Wang, Deng-Long; Yang, Ru-Shu; Yang, You-Tian

2007-11-01

Based on multiple scales method, we study the nonlinear properties of a new Fermi-Pasta-Ulam lattice model analytically. It is found that the lattice chain exhibits a novel nonlinear elementary excitation, i.e. a dark soliton. Moreover, the modulation depth of dark soliton is increasing as the anharmonic parameter increases.

Characteristics of YBa2Cu3O7 high-Tc superconductor with KCl

NASA Astrophysics Data System (ADS)

Yoon, Ki Hyun; Chang, Sung Sik

1990-03-01

The lattice parameters, microstructural change, transition temperature, and electrical properties of the YBa2-xKxCu3O7 high-Tc superconductor in the range from x=0 to x=0.25 have been investigated. The high-Tc orthorhombic phase increases with increasing KCl up to x=0.20, above which it decreases. The lattice parameters decrease with increasing KCl up to x=0.10, and then become nearly uniform. The grain size increases with increasing KCl up to x=0.20 due to its role as sintering agent. The specimens with x=0.2 have transition temperatures of 96 K and high magnetic susceptibility due to the contraction of lattice parameters a and b and the increase of orthorhombic distortion.

Chaos-Assisted Quantum Tunneling and Delocalization Caused by Resonance or Near-Resonance

NASA Astrophysics Data System (ADS)

Liang, Danfu; Zhang, Jiawei; Zhang, Xili

2018-05-01

We investigate the quantum transport of a single particle trapped in a tilted optical lattice modulated with periodical delta kicks, and attempt to figure out the relationship between chaos and delocalization or quantum tunneling. We illustrate some resonant parameter lines existing in both chaotic and regular parameter regions, and discover the velocity of delocalization of particle tends to faster in the resonant line as well as the lines in which the lattice tilt is an integral multiple n of tilt driving frequency in chaotic region. While the degree of localization is linked to the distance between parameter points and resonant lines. Those useful results can be experimentally applied to control chaos-assisted transport of single particle held in optical lattices.

Effect of particle size and laser power on the Raman spectra of CuAlO2 delafossite nanoparticles

NASA Astrophysics Data System (ADS)

Yassin, O. A.; Alamri, S. N.; Joraid, A. A.

2013-06-01

A transparent conductive oxide CuAlO2 delafossite is studied using x-ray powder diffraction (XRD) and micro-Raman spectroscopy measurements as a function of the particle size and laser power from 2 to 20 mW. The XRD results indicate that the lattice parameters and the cell volume expand as the particle size reduces. Large red shifts (˜60 cm-1) and line broadening (˜50 cm-1) are observed as the particle size becomes of the order of 13 nm. These huge values can only be justified if collective effects on the Raman spectra created by the lattice expansion, confinement of phonons and enhanced phonon-phonon interactions are included in the interpretations of the Raman spectra of the CuAlO2 nanoparticles.

Influence of the inter-ion interaction on the phase diagrams of the 1D Falicov-Kimball system

NASA Astrophysics Data System (ADS)

Gajek, Z.; Lemański, R.

2004-05-01

A model of itinerant, spinless electrons interacting with ions via the on-site Coulomb potential U, modified by the inter-ionic nearest-neighbour interaction V, is studied on the one-dimensional infinite lattice. Only periodical configurations of the ions with a limited number of lattice sites in a unit cell and their mixtures are taken into account. Phases whose energies reach minimum values for given electron and ion chemical potentials are selected and depicted for a set of model parameters. Then the results are translated into the ion density-electron density canonical phase diagrams and summarized in the electrondensity-U plane. The diagrams clearly show how various kinds of charge ordering evolve with V, starting from V=0 case, that represents the standard Falicov-Kimball model discussed previously.

Equilibrium dynamical correlations in the Toda chain and other integrable models

NASA Astrophysics Data System (ADS)

Kundu, Aritra; Dhar, Abhishek

2016-12-01

We investigate the form of equilibrium spatiotemporal correlation functions of conserved quantities in the Toda lattice and in other integrable models. From numerical simulations we find that the correlations satisfy ballistic scaling with a remarkable collapse of data from different times. We examine special limiting choices of parameter values, for which the Toda lattice tends to either the harmonic chain or the equal mass hard-particle gas. In both these limiting cases, one can obtain the correlations exactly and we find excellent agreement with the direct Toda simulation results. We also discuss a transformation to "normal mode" variables, as commonly done in hydrodynamic theory of nonintegrable systems, and find that this is useful, to some extent, even for the integrable system. The striking differences between the Toda chain and a truncated version, expected to be nonintegrable, are pointed out.

Equilibrium dynamical correlations in the Toda chain and other integrable models.

PubMed

Kundu, Aritra; Dhar, Abhishek

2016-12-01

We investigate the form of equilibrium spatiotemporal correlation functions of conserved quantities in the Toda lattice and in other integrable models. From numerical simulations we find that the correlations satisfy ballistic scaling with a remarkable collapse of data from different times. We examine special limiting choices of parameter values, for which the Toda lattice tends to either the harmonic chain or the equal mass hard-particle gas. In both these limiting cases, one can obtain the correlations exactly and we find excellent agreement with the direct Toda simulation results. We also discuss a transformation to "normal mode" variables, as commonly done in hydrodynamic theory of nonintegrable systems, and find that this is useful, to some extent, even for the integrable system. The striking differences between the Toda chain and a truncated version, expected to be nonintegrable, are pointed out.

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.

Quantum simulation in strongly correlated optical lattices

NASA Astrophysics Data System (ADS)

Mckay, David C.

My work on the 87Rb apparatus focuses on three main topics: simulating the Bose-Hubbard (BH) model out of equilibrium, developing thermometry probes, and developing impurity probes using a 3D spin-dependent lattice. Theoretical techniques (e.g., QMC) are adept at describing the equilibrium properties of the BH model, but the dynamics are unknown --- simulation is able to bridge this gap. We perform two experiments to simulate the BH model out of equilibrium. In the first experiment, published in Ref. [1], we measure the decay rate of the center-of-mass velocity for a Bose-Einstein condensate trapped in a cubic lattice. We explore this dissipation for different Bose-Hubbard parameters (corresponding to different lattice depths) and temperatures. We observe a decay rate that asymptotes to a finite value at zero temperature, which we interpret as evidence of intrinsic decay due to quantum tunneling of phase slips. The decay rate exponentially increases with temperature, which is consistent with a cross-over from quantum tunneling to thermal activation. While phase slips are a well-known dissipation mechanism in superconductors, numerous effects prevent unambiguous detection of quantum phase slips. Therefore, our measurement is among the strongest evidence for quantum tunneling of phase slips. In a second experiment, published in Ref. [2] with theory collaborators at Cornell University, we investigate condensate fraction evolution during fast (i.e., millisecond) ramps of the lattice potential depth. These ramps simulate the BH model with time-dependent parameters. We determine that interactions lead to significant condensate fraction redistribution during these ramps, in agreement with mean-field calculations. This result clarifies adiabatic timescales for the lattice gas and strongly constrains bandmapping as an equilibrium probe. Another part of this thesis work involves developing thermometry techniques for the lattice gas. These techniques are important because the ability to measure temperature is required for quantum simulation and to evaluate in-lattice cooling schemes. In work published in Ref. [3], we explore measuring temperature by directly fitting the quasimomentum distribution of a thermal lattice gas. We attempt to obtain quasimomentum distributions by bandmapping, a process in which the lattice depth is reduced slowly compared to the bandgap but fast with respect to all other timescales. We find that these temperature measurements fail when the thermal energy is comparable to the bandwidth of the lattice. This failure results from two main causes. First, the quasimomentum distribution is an insensitive probe at high temperatures because the band is occupied (i.e., additional thermal energy cannot be accommodated in the kinetic energy degrees of freedom). Second, the bandmapping process does not produce accurate quasimomentum distributions because of smoothing at the Brillouin zone edge. We determine that measuring temperature using the in-situ width overcomes these issues. The in-situ width does not asymptote to a finite value as temperature increases, and the in-situ width can be measured directly without using a mapping procedure. In a second experiment, we investigate using condensate fraction (obtained from the time-of-flight momentum distribution) as an indirect means to measure temperature in the superfluid regime of the BH model. Since no standard fitting procedure exists for the lattice time-of-flight distributions, we define and test a procedure as part of this work. We measure condensate fraction for a range of lattice depths varying from deep in the superfluid regime to lattice depths proximate to the Mott-insulator transition. We also vary the entropy per particle, which is measured in the harmonic trap before adiabatically loading into the lattice. As expected, the condensate fraction increases as entropy decreases, and the condensate fraction decreases at high lattice depths (due to quantum depletion). We compare our experimental results to condensate fraction predicted by the non-interacting, Hartree-Fock-Bogoliubov-Popov, and site-decoupled-mean-field theories. Theory and experiment disagree, which motivates several future extensions to this work, including calculating condensate fraction (and testing our fit procedure) using quantum Monte Carlo numerics, and experimentally and theoretically investigating the dynamics of the lattice load process (for the finite-temperature strongly correlated regime). Finally, we develop impurity probes for the Bose-Hubbard model by employing a spin-dependent lattice. A primary accomplishment of this thesis work was to develop the first 3D spin-dependent lattice in the strongly correlated regime (published in Ref. [4]). The spin-dependent lattice depth is proportional to |gFmF|, enabling the creation of mixtures of atoms trapped in the lattice (nonzero mF) co-trapped with atoms that do not experience the lattice (mF≠ 0). We use the non-lattice atoms as an impurity probe. We investigate using the impurity to probe the lattice temperature, and we determine that thermalization between the impurity and lattice gas is suppressed for larger lattice depths. Using a comparison to a Fermi's golden rule calculation of the collisional energy exchange rate, we determine that this effect is consistent with suppression of energy-exchanging collisions by a mismatch between the impurity and lattice gas dispersion. While this result invalidates the concept of an impurity thermometer, it paves the way for a unique cooling scheme that relies on inter-species thermal isolation. We also explore impurity transport through the lattice gas. In other preliminary measurements, we also identify the decay rate of the center-of-mass motion as a prospective impurity probe.

Wave Propagation Measurements on Two-Dimensional Lattice.

DTIC Science & Technology

1985-09-15

of boundaries, lattice member connectivities, and structural defects on these parameters. Perhaps, statistical energy analysis or pattern recognition techniques would also be of benefit in such efforts.

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.

The influence of further-neighbor spin-spin interaction on a ground state of 2D coupled spin-electron model in a magnetic field

NASA Astrophysics Data System (ADS)

Čenčariková, Hana; Strečka, Jozef; Gendiar, Andrej; Tomašovičová, Natália

2018-05-01

An exhaustive ground-state analysis of extended two-dimensional (2D) correlated spin-electron model consisting of the Ising spins localized on nodal lattice sites and mobile electrons delocalized over pairs of decorating sites is performed within the framework of rigorous analytical calculations. The investigated model, defined on an arbitrary 2D doubly decorated lattice, takes into account the kinetic energy of mobile electrons, the nearest-neighbor Ising coupling between the localized spins and mobile electrons, the further-neighbor Ising coupling between the localized spins and the Zeeman energy. The ground-state phase diagrams are examined for a wide range of model parameters for both ferromagnetic as well as antiferromagnetic interaction between the nodal Ising spins and non-zero value of external magnetic field. It is found that non-zero values of further-neighbor interaction leads to a formation of new quantum states as a consequence of competition between all considered interaction terms. Moreover, the new quantum states are accompanied with different magnetic features and thus, several kinds of field-driven phase transitions are observed.

Spatiotemporal chaos of fractional order logistic equation in nonlinear coupled lattices

NASA Astrophysics Data System (ADS)

Zhang, Ying-Qian; Wang, Xing-Yuan; Liu, Li-Yan; He, Yi; Liu, Jia

2017-11-01

We investigate a new spatiotemporal dynamics with fractional order differential logistic map and spatial nonlinear coupling. The spatial nonlinear coupling features such as the higher percentage of lattices in chaotic behaviors for most of parameters and none periodic windows in bifurcation diagrams are held, which are more suitable for encryptions than the former adjacent coupled map lattices. Besides, the proposed model has new features such as the wider parameter range and wider range of state amplitude for ergodicity, which contributes a wider range of key space when applied in encryptions. The simulations and theoretical analyses are developed in this paper.

Thermalization threshold in models of 1D fermions

NASA Astrophysics Data System (ADS)

Mukerjee, Subroto; Modak, Ranjan; Ramswamy, Sriram

2013-03-01

The question of how isolated quantum systems thermalize is an interesting and open one. In this study we equate thermalization with non-integrability to try to answer this question. In particular, we study the effect of system size on the integrability of 1D systems of interacting fermions on a lattice. We find that for a finite-sized system, a non-zero value of an integrability breaking parameter is required to make an integrable system appear non-integrable. Using exact diagonalization and diagnostics such as energy level statistics and the Drude weight, we find that the threshold value of the integrability breaking parameter scales to zero as a power law with system size. We find the exponent to be the same for different models with its value depending on the random matrix ensemble describing the non-integrable system. We also study a simple analytical model of a non-integrable system with an integrable limit to better understand how a power law emerges.

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

Calibration and data collection protocols for reliable lattice parameter values in electron pair distribution function studies

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

Abeykoon, A. M. Milinda; Hu, Hefei; Wu, Lijun

2015-01-30

Different protocols for calibrating electron pair distribution function (ePDF) measurements are explored and described for quantitative studies on nanomaterials. It is found that the most accurate approach to determine the camera length is to use a standard calibration sample of Au nanoparticles from the National Institute of Standards and Technology. Different protocols for data collection are also explored, as are possible operational errors, to find the best approaches for accurate data collection for quantitative ePDF studies.

Calibration and data collection protocols for reliable lattice parameter values in electron pair distribution function (ePDF) studies

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

Abeykoon, A. M. Milinda; Hu, Hefei; Wu, Lijun

2015-02-01

We explore and describe different protocols for calibrating electron pair distribution function (ePDF) measurements for quantitative studies on nano-materials. We find the most accurate approach to determine the camera-length is to use a standard calibration sample of Au nanoparticles from National Institute of Standards and Technology. Different protocols for data collection are also explored, as are possible operational errors, to find the best approaches for accurate data collection for quantitative ePDF studies.

Wealth redistribution in our small world

NASA Astrophysics Data System (ADS)

Iglesias, J. R.; Gonçalves, S.; Pianegonda, S.; Vega, J. L.; Abramson, G.

2003-09-01

We present a simplified model for the exploitation of resources by interacting agents, in an economy with small-world properties. It is shown that Gaussian distributions of wealth, with some cutoff at a poverty line are present for all values of the parameters, while the frequency of maxima and minima strongly depends on the connectivity and the disorder of the lattice. Finally, we compare a system where the commercial links are frozen with an economy where agents can choose their commercial partners at each time step.

Structural analysis and characterization of synthesized ordered mesoporous silicate (MCM-41) using small angle X-rays scattering and complementary techniques

NASA Astrophysics Data System (ADS)

Akinlalu, Ademola V.

Mesoporous silicate have widespread potential applications, such as drug delivery, supports for catalysis, selective adsorption and host to guest molecules. Most important in the area of scientific research and industrial applications is their demand due to its extremely high surface areas (> 800m 2g-1) and larger pores with well defined structures. Mesoporous silicate (MCM-41) samples were prepared by hydrothermal method under various chemo-physical conditions and various experimental methods such as small angle X-rays scattering (SAXS), Nitrogen adsorption-desorption analysis at 77 K, Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM) were employed to investigate the changes in the structural morphology and subtle lattice parameter changes. With regards to the subtle changes in the structural characteristics of the synthesized mesoporous silicate, we seek to understand the electron density function changes as the synthesis parameter are varied from low molar concentration of ATAB/Si to higher concentration, the system becoming more acidity due to increase in the hydrolysis time of pH regulator as a result of increased production of ethanol and acetic acid and the changes due to extended reaction time. This Ph.D. research tries to understand the influence of various parameters like surfactant-Si molar ratio, reaction time, and the hydrolysis of the pH regulator on the orderliness/disorderliness of the lattice order, lattice spacing and electron density function. The stages during synthesis are carefully selected to better understand where the greater influence on the overall structural morphology exist so as to be able to ne tune this parameter for any desired specification and application. The SAXS measurement were conducted on a HECUS S3-Micro X-ray system at Rensselaer Polytechnic Institute, Troy, NY. while the data evaluation and visualization were carried in 3DView 4.2 and EasySWAXS software. The electron density functions were generated with a proprietary software called edens. In this dissertation, the following observations have been revealed resulting from SAXS measurement. 1. As one increases the hydrolysis duration of ethyl acetate, a gradual collapse of the lattice spacing of the mesoporous silcate MCM-41 is observed. We found from SAXS that there is a slight right shift of the spectra toward the higher q-values indicating that we are gradually losing orderliness in the lattice spacing and hexagonal structure of the mesoporous silica. Also, the intensity of the peak of second and third peaks are diminutive when compared to sample with shorter hydrolysis time. 2. A comparison of the SAXS spectra for the different molar concentration sample reveals that the 0:5M samples shows a deteriorating structural characteristics as compared to the 0:25 and 0:75M samples respectively and a clear decrease in the (100) reflection planes. Also noticed is the slight rightward shift in the overall spectrum prole. This observation suggest that further analysis is needed so as to better understand the result. 3. We establish that during MCM-41 synthesis, longer reaction time is needed to produce quality sample with well defined structurally characteristic for its intended application because according to spectrum for the sample with a longer reaction time (aging), a shift towards the lower q-values indicates that a sample with a larger lattice parameter and wall thickness but the intensities of its peak are diminishing when compared to the other of relatively shorter reaction time. Other complementary techniques were used to corroborated the result obtained from SAXS. Nitrogen adsorption-desorption analysis at 77K was used to generate the isotherms while B.E.T method was used in conjunction with the isotherms to obtained the very important surface area information. SEM provide a visual structural morphology of the samples and FTIR gave the fingerprint detail of the bonds and vibration types between particle present.

Influence of Annealing on the Depth Microstructure of the Shot Peened Duplex Stainless Steel at Elevated Temperature

NASA Astrophysics Data System (ADS)

Feng, Qiang; She, Jia; Xiang, Yong; Wu, Xianyun; Wang, Chengxi; Jiang, Chuanhai

The depth profiles of residual stresses and lattice parameters in the surface layers of shot peened duplex stainless steel at elevated temperature were investigated utilizing X-ray diffraction analysis. At each deformation depth, residual stress distributions in both ferrite and austenite were studied by X-ray diffraction stress analysis which is performed on the basis of the sin2ψ method and the lattice parameters were explored by Rietveld method. The results reveal that difference changes of depth residual compressive stress profiles between ferrite and austenite under the same annealing condition are resulted from the diverse coefficient of thermal expansion, dislocation density, etc. for different phases in duplex stainless steel. The relaxations of depth residual stresses in austenite are more obvious than those in ferrite. The lattice parameters decrease in the surface layer with the extending of annealing time, however, they increase along the depth after annealing for 16min. The change of the depth lattice parameters can be ascribed to both thermal expansion and the relaxation of residual stress. The different changes of microstructure at elevated temperature between ferrite and austenite are discussed.

Anisotropy and phonon modes from analysis of the dielectric function tensor and the inverse dielectric function tensor of monoclinic yttrium orthosilicate

NASA Astrophysics Data System (ADS)

Mock, A.; Korlacki, R.; Knight, S.; Schubert, M.

2018-04-01

We determine the frequency dependence of the four independent Cartesian tensor elements of the dielectric function for monoclinic symmetry Y2SiO5 using generalized spectroscopic ellipsometry from 40-1200 cm-1. Three different crystal cuts, each perpendicular to a principle axis, are investigated. We apply our recently described augmentation of lattice anharmonicity onto the eigendielectric displacement vector summation approach [A. Mock et al., Phys. Rev. B 95, 165202 (2017), 10.1103/PhysRevB.95.165202], and we present and demonstrate the application of an eigendielectric displacement loss vector summation approach with anharmonic broadening. We obtain an excellent match between all measured and model-calculated dielectric function tensor elements and all dielectric loss function tensor elements. We obtain 23 Au and 22 Bu symmetry long-wavelength active transverse and longitudinal optical mode parameters including their eigenvector orientation within the monoclinic lattice. We perform density functional theory calculations and obtain 23 Au symmetry and 22 Bu transverse and longitudinal optical mode parameters and their orientation within the monoclinic lattice. We compare our results from ellipsometry and density functional theory and find excellent agreement. We also determine the static and above reststrahlen spectral range dielectric tensor values and find a recently derived generalization of the Lyddane-Sachs-Teller relation for polar phonons in monoclinic symmetry materials satisfied [M. Schubert, Phys Rev. Lett. 117, 215502 (2016), 10.1103/PhysRevLett.117.215502].

Ultracold fermions in a one-dimensional bipartite optical lattice: Metal-insulator transitions driven by shaking

NASA Astrophysics Data System (ADS)

Di Liberto, M.; Malpetti, D.; Japaridze, G. I.; Morais Smith, C.

2014-08-01

We theoretically investigate the behavior of a system of fermionic atoms loaded in a bipartite one-dimensional optical lattice that is under the action of an external time-periodic driving force. By using Floquet theory, an effective model is derived. The bare hopping coefficients are renormalized by zeroth-order Bessel functions of the first kind with different arguments for the nearest-neighbor and next-nearest-neighbor hopping. The insulating behavior characterizing the system at half filling in the absence of driving is dynamically suppressed, and for particular values of the driving parameter the system becomes either a standard metal or an unconventional metal with four Fermi points. The existence of the four-Fermi-point metal relies on the fact that, as a consequence of the shaking procedure, the next-nearest-neighbor hopping coefficients become significant compared to the nearest-neighbor ones. We use the bosonization technique to investigate the effect of on-site Hubbard interactions on the four-Fermi-point metal-insulator phase transition. Attractive interactions are expected to enlarge the regime of parameters where the unconventional metallic phase arises, whereas repulsive interactions reduce it. This metallic phase is known to be a Luther-Emery liquid (spin-gapped metal) for both repulsive and attractive interactions, contrary to the usual Hubbard model, which exhibits a Mott-insulator phase for repulsive interactions. Ultracold fermions in driven one-dimensional bipartite optical lattices provide an interesting platform for the realization of this long-studied four-Fermi-point unconventional metal.

Lattice field theory applications in high energy physics

NASA Astrophysics Data System (ADS)

Gottlieb, Steven

2016-10-01

Lattice gauge theory was formulated by Kenneth Wilson in 1974. In the ensuing decades, improvements in actions, algorithms, and computers have enabled tremendous progress in QCD, to the point where lattice calculations can yield sub-percent level precision for some quantities. Beyond QCD, lattice methods are being used to explore possible beyond the standard model (BSM) theories of dynamical symmetry breaking and supersymmetry. We survey progress in extracting information about the parameters of the standard model by confronting lattice calculations with experimental results and searching for evidence of BSM effects.

Ion beam sputtering of in situ superconducting Y-Ba-Cu-O films

NASA Astrophysics Data System (ADS)

Klein, J. D.; Yen, A.; Clauson, S. L.

1990-05-01

Oriented superconducting YBa2Cu3O7 thin films were deposited on yttria stabilized zirconia and SrTiO3 substrates by ion-beam sputtering of a nonstoichiometric oxide target. The films exhibited zero-resistance critical temperatures as high as 83.5 K without post-deposition anneals. Both the deposition rate and the c-lattice parameter data displayed two distinct regimes of dependence on the beam power of the ion source. Low-power sputtering yielded films with large c-dimensions and low Tc. Higher-power sputtering produced a continuous decrease in the c-lattice parameter and increase in critical temperature. Films having the smaller c-lattice parameters were Cu rich. The Cu content of films deposited at beam voltages of 800 V and above increased with increasing beam power.

Ising antiferromagnet on the Archimedean lattices.

PubMed

Yu, Unjong

2015-06-01

Geometric frustration effects were studied systematically with the Ising antiferromagnet on the 11 Archimedean lattices using the Monte Carlo methods. The Wang-Landau algorithm for static properties (specific heat and residual entropy) and the Metropolis algorithm for a freezing order parameter were adopted. The exact residual entropy was also found. Based on the degree of frustration and dynamic properties, ground states of them were determined. The Shastry-Sutherland lattice and the trellis lattice are weakly frustrated and have two- and one-dimensional long-range-ordered ground states, respectively. The bounce, maple-leaf, and star lattices have the spin ice phase. The spin liquid phase appears in the triangular and kagome lattices.

Ising antiferromagnet on the Archimedean lattices

NASA Astrophysics Data System (ADS)

Yu, Unjong

2015-06-01

Geometric frustration effects were studied systematically with the Ising antiferromagnet on the 11 Archimedean lattices using the Monte Carlo methods. The Wang-Landau algorithm for static properties (specific heat and residual entropy) and the Metropolis algorithm for a freezing order parameter were adopted. The exact residual entropy was also found. Based on the degree of frustration and dynamic properties, ground states of them were determined. The Shastry-Sutherland lattice and the trellis lattice are weakly frustrated and have two- and one-dimensional long-range-ordered ground states, respectively. The bounce, maple-leaf, and star lattices have the spin ice phase. The spin liquid phase appears in the triangular and kagome lattices.

Phase diagram and criticality of the two-dimensional prisoner's dilemma model

NASA Astrophysics Data System (ADS)

Santos, M.; Ferreira, A. L.; Figueiredo, W.

2017-07-01

The stationary states of the prisoner's dilemma model are studied on a square lattice taking into account the role of a noise parameter in the decision-making process. Only first neighboring players—defectors and cooperators—are considered in each step of the game. Through Monte Carlo simulations we determined the phase diagrams of the model in the plane noise versus the temptation to defect for a large range of values of the noise parameter. We observed three phases: cooperators and defectors absorbing phases, and a coexistence phase between them. The phase transitions as well as the critical exponents associated with them were determined using both static and dynamical scaling laws.

Characterization and Modeling of Indium Gallium Antimonide Avalanche Photodiode and of Indium Gallium Arsenide Two-band Detector

NASA Technical Reports Server (NTRS)

2006-01-01

A model of the optical properties of Al(x)Ga(1-x)As(y)Sb(1-y) and In(x)Ga(1-x)As(y)Sb(1-y) is presented, including the refractive, extinction, absorption and reflection coefficients in terms of the optical dielectric function of the materials. Energy levels and model parameters for each binary compound are interpolated to obtain the needed ternaries and quaternaries for various compositions. Bowing parameters are considered in the interpolation scheme to take into account the deviation of the calculated ternary and quaternary values from experimental data due to lattice disorders. The inclusion of temperature effects is currently being considered.

ptchg: A FORTRAN program for point-charge calculations of electric field gradients (EFGs)

NASA Astrophysics Data System (ADS)

Spearing, Dane R.

1994-05-01

ptchg, a FORTRAN program, has been developed to calculate electric field gradients (EFG) around an atomic site in crystalline solids using the point-charge direct-lattice summation method. It uses output from the crystal structure generation program Atoms as its input. As an application of ptchg, a point-charge calculation of the EFG quadrupolar parameters around the oxygen site in SiO 2 cristobalite is demonstrated. Although point-charge calculations of electric field gradients generally are limited to ionic compounds, the computed quadrupolar parameters around the oxygen site in SiO 2 cristobalite, a highly covalent material, are in good agreement with the experimentally determined values from nuclear magnetic resonance (NMR) spectroscopy.

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

Huey-Wen Lin; Robert G. Edwards; Balint Joo

In this work, we perform parameter tuning with dynamical anisotropic clover lattices using the Schr\\"odinger functional and stout-smearing in the fermion field. We find thatmore » $$\\xi_R/\\xi_0$$ is relatively close to 1 in our parameter search, which allows us to fix $$\\xi_0$$ in our runs. We proposed to determine the gauge and fermion anisotropy in a Schr\\"odinger-background small box using Wilson loop ratios and PCAC masses. We demonstrate that these ideas are equivalent to but more efficient than the conventional meson dispersion approach. The spatial and temporal clover coefficients are fixed to the tree-level tadpole-improved clover values, and we demonstrate that they satisfy the nonperturbative condition determined by Schr\\"odinger functional method.« less

Conformational studies of lithium phenyl stearate

NASA Astrophysics Data System (ADS)

Barron, Christopher

The structure and conformation of lithium phenyl stearate (and to a lesser extent, for comparative purposes, cadmium stearate) was investigated using Fourier transform infrared spectroscopy, and various modelling techniques. The infrared results for LiPS show that the aliphatic portion of the soap molecule is much more ordered at room temperature than had been expected, having only 0.62 and 0.60 gtg and gg defects per molecule respectively, where an isotropic chain would have 1.35 and 1.21 gtg and gg defects per chain respectively. As the temperature is increased the number of conformational defects increases continuously, until at <130°C the chain reaches an isotropic degree of disorder. At this point the phase transition begins, so the chain reaches liquid like disorder before the phase transition begins.Modelling of the phenyl stearic acid showed that the phenyl group was restricted to certain angle of rotation values, and that the bonds close to the phenyl group were prevented from attaining true rotational isomeric state conformations, gtg defects near the phenyl group were distorted only slightly from their usual angular position, and an additional band in the infrared spectrum of LiPS at 1363 cm-1 has been assigned to this distorted gtg/gtg' defect. The gg defects near the phenyl group have a much greater distortion (and energy) resulting in a much reduced probability of occurrence. The number of gg defects present at the phase transition (<130°C) was only 75% of that expected for an isotropic n-alkane of equivalent chain length, indicating that the four bonds nearest to the phenyl group have a reduced probability of forming a gg defect.The modelling of the ionic core of LiPS gives a reasonable estimate of between 5.6 to 7.1 A for the core radius. When this is used to calculate the hexagonal cylinder diameter, at room temperature, along with the average chain extension, it gives a value for the cylinder diameter of between 33.9 to 36.8A. The hexagonal lattice parameter determined by X-ray diffraction has a value 35.9A. Also after the LiPS sample has gone through the phase transition beginning at >130°C, the hexagonal lattice parameter is 31.4A while the cylinder diameter lies between 30.2 and 33.2A.Crystalline cadmium stearate was found to contain two crystal forms, orthorhombic which has lattice dimensions of a0=5.05A, b0=7.35A and c0=48.6A and the other eithermonoclinic or triclinic. In the reverse hexagonal phase, the cadmium stearate molecule behaves like an isotropic n-alkane of equivalent chain length. The model used to predict the core radius of divalent metal soaps gives rise to some inconsistencies: the cylinder diameter thus determined gives a result between 28.8A to 31.7A, while the lattice parameter determined by X-ray diffraction gives a value of 36.9A. The assumption that the n-carboxylate ions in a divalent metal soap behave like two independent monovalent metal ion soaps appears to be incorrect.

Nanoscale control of competing interactions and geometrical frustration in a dipolar trident lattice.

PubMed

Farhan, Alan; Petersen, Charlotte F; Dhuey, Scott; Anghinolfi, Luca; Qin, Qi Hang; Saccone, Michael; Velten, Sven; Wuth, Clemens; Gliga, Sebastian; Mellado, Paula; Alava, Mikko J; Scholl, Andreas; van Dijken, Sebastiaan

2017-10-17

Geometrical frustration occurs when entities in a system, subject to given lattice constraints, are hindered to simultaneously minimize their local interactions. In magnetism, systems incorporating geometrical frustration are fascinating, as their behavior is not only hard to predict, but also leads to the emergence of exotic states of matter. Here, we provide a first look into an artificial frustrated system, the dipolar trident lattice, where the balance of competing interactions between nearest-neighbor magnetic moments can be directly controlled, thus allowing versatile tuning of geometrical frustration and manipulation of ground state configurations. Our findings not only provide the basis for future studies on the low-temperature physics of the dipolar trident lattice, but also demonstrate how this frustration-by-design concept can deliver magnetically frustrated metamaterials.Artificial magnetic nanostructures enable the study of competing frustrated interactions with more control over the system parameters than is possible in magnetic materials. Farhan et al. present a two-dimensional lattice geometry where the frustration can be controlled by tuning the unit cell parameters.

Chimera states in Gaussian coupled map lattices

NASA Astrophysics Data System (ADS)

Li, Xiao-Wen; Bi, Ran; Sun, Yue-Xiang; Zhang, Shuo; Song, Qian-Qian

2018-04-01

We study chimera states in one-dimensional and two-dimensional Gaussian coupled map lattices through simulations and experiments. Similar to the case of global coupling oscillators, individual lattices can be regarded as being controlled by a common mean field. A space-dependent order parameter is derived from a self-consistency condition in order to represent the collective state.

Correlation strength, Lifshitz transition, and the emergence of a two-dimensional to three-dimensional crossover in FeSe under pressure

NASA Astrophysics Data System (ADS)

Skornyakov, S. L.; Anisimov, V. I.; Vollhardt, D.; Leonov, I.

2018-03-01

We report a detailed theoretical study of the electronic structure, spectral properties, and lattice parameters of bulk FeSe under pressure using a fully charge self-consistent implementation of the density functional theory plus dynamical mean-field theory method (DFT+DMFT). In particular, we perform a structural optimization and compute the evolution of the lattice parameters (volume, c /a ratio, and the internal z position of Se) and the electronic structure of the tetragonal (space group P 4 /n m m ) unit cell of paramagnetic FeSe. Our results for the lattice parameters obtained by structural optimization using DFT+DMFT are in good quantitative agreement with experiment, implying a crucial importance of electron correlations in determining the correct lattice properties of FeSe. Most importantly, upon compression to 10 GPa our results reveal a topological change in the Fermi surface (Lifshitz transition) which is accompanied by a two- to three-dimensional crossover and a small reduction of the quasiparticle mass renormalization compared to ambient pressure. The behavior of the momentum-resolved magnetic susceptibility χ (q ) shows no topological changes of magnetic correlations under pressure but demonstrates a reduction of the degree of the in-plane (π ,π ) stripe-type nesting. Our results for the electronic structure and lattice parameters of FeSe are in good qualitative agreement with recent experiments on its isoelectronic counterpart FeSe1 -xSx .

Dynamics of a quasiparticle in the α-T3 model: role of pseudospin polarization and transverse magnetic field on zitterbewegung

NASA Astrophysics Data System (ADS)

Biswas, Tutul; Kanti Ghosh, Tarun

2018-02-01

We consider the α-T 3 model which provides a smooth crossover between the honeycomb lattice with pseudospin 1/2 and the dice lattice with pseudospin 1 through the variation of a parameter α. We study the dynamics of a wave packet representing a quasiparticle in the α-T3 model with zero and finite transverse magnetic field. For zero field, it is shown that the wave packet undergoes a transient zitterbewegung (ZB). Various features of ZB depending on the initial pseudospin polarization of the wave packet have been revealed. For an intermediate value of the parameter α i.e. for 0<α<1 the resulting ZB consists of two distinct frequencies when the wave packet was located initially in rim site. However, the wave packet exhibits single frequency ZB for α=0 and α=1 . It is also unveiled that the frequency of ZB corresponding to α=1 gets exactly half of that corresponding to the α=0 case. On the other hand, when the initial wave packet was in hub site, the ZB consists of only one frequency for all values of α. Using stationary phase approximation, we find analytical expression of velocity average which can be used to extract the associated timescale over which the transient nature of ZB persists. On the contrary, the wave packet undergoes permanent ZB in presence of a transverse magnetic field. Due to the presence of a large number of Landau energy levels, the oscillations in ZB appear to be much more complicated. The oscillation pattern depends significantly on the initial pseudospin polarization of the wave packet. Furthermore, it is revealed that the number of the frequency components involved in ZB depends on the parameter α.

Dynamics of a quasiparticle in the α-T3 model: role of pseudospin polarization and transverse magnetic field on zitterbewegung.

PubMed

Biswas, Tutul; Kanti Ghosh, Tarun

2018-01-22

We consider the α-T 3 model which provides a smooth crossover between the honeycomb lattice with pseudospin 1/2 and the dice lattice with pseudospin 1 through the variation of a parameter α. We study the dynamics of a wave packet representing a quasiparticle in the α-T 3 model with zero and finite transverse magnetic field. For zero field, it is shown that the wave packet undergoes a transient zitterbewegung (ZB). Various features of ZB depending on the initial pseudospin polarization of the wave packet have been revealed. For an intermediate value of the parameter α i.e. for [Formula: see text] the resulting ZB consists of two distinct frequencies when the wave packet was located initially in rim site. However, the wave packet exhibits single frequency ZB for [Formula: see text] and [Formula: see text]. It is also unveiled that the frequency of ZB corresponding to [Formula: see text] gets exactly half of that corresponding to the [Formula: see text] case. On the other hand, when the initial wave packet was in hub site, the ZB consists of only one frequency for all values of α. Using stationary phase approximation, we find analytical expression of velocity average which can be used to extract the associated timescale over which the transient nature of ZB persists. On the contrary, the wave packet undergoes permanent ZB in presence of a transverse magnetic field. Due to the presence of a large number of Landau energy levels, the oscillations in ZB appear to be much more complicated. The oscillation pattern depends significantly on the initial pseudospin polarization of the wave packet. Furthermore, it is revealed that the number of the frequency components involved in ZB depends on the parameter α.

Galilean-invariant preconditioned central-moment lattice Boltzmann method without cubic velocity errors for efficient steady flow simulations

NASA Astrophysics Data System (ADS)

Hajabdollahi, Farzaneh; Premnath, Kannan N.

2018-05-01

Lattice Boltzmann (LB) models used for the computation of fluid flows represented by the Navier-Stokes (NS) equations on standard lattices can lead to non-Galilean-invariant (GI) viscous stress involving cubic velocity errors. This arises from the dependence of their third-order diagonal moments on the first-order moments for standard lattices, and strategies have recently been introduced to restore Galilean invariance without such errors using a modified collision operator involving corrections to either the relaxation times or the moment equilibria. Convergence acceleration in the simulation of steady flows can be achieved by solving the preconditioned NS equations, which contain a preconditioning parameter that can be used to tune the effective sound speed, and thereby alleviating the numerical stiffness. In the present paper, we present a GI formulation of the preconditioned cascaded central-moment LB method used to solve the preconditioned NS equations, which is free of cubic velocity errors on a standard lattice, for steady flows. A Chapman-Enskog analysis reveals the structure of the spurious non-GI defect terms and it is demonstrated that the anisotropy of the resulting viscous stress is dependent on the preconditioning parameter, in addition to the fluid velocity. It is shown that partial correction to eliminate the cubic velocity defects is achieved by scaling the cubic velocity terms in the off-diagonal third-order moment equilibria with the square of the preconditioning parameter. Furthermore, we develop additional corrections based on the extended moment equilibria involving gradient terms with coefficients dependent locally on the fluid velocity and the preconditioning parameter. Such parameter dependent corrections eliminate the remaining truncation errors arising from the degeneracy of the diagonal third-order moments and fully restore Galilean invariance without cubic defects for the preconditioned LB scheme on a standard lattice. Several conclusions are drawn from the analysis of the structure of the non-GI errors and the associated corrections, with particular emphasis on their dependence on the preconditioning parameter. The GI preconditioned central-moment LB method is validated for a number of complex flow benchmark problems and its effectiveness to achieve convergence acceleration and improvement in accuracy is demonstrated.

Characterization of zirconium carbides using electron microscopy, optical anisotropy, Auger depth profiles, X-ray diffraction, and electron density calculated by charge flipping method

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

Chinthaka Silva, G.W., E-mail: chinthaka.silva@gmail.com; Kercher, Andrew A., E-mail: rokparent@comcast.net; Hunn, John D., E-mail: hunnjd@ornl.gov

2012-10-15

Samples with five different zirconium carbide compositions (C/Zr molar ratio=0.84, 0.89, 0.95, 1.05, and 1.17) have been fabricated and studied using a variety of experimental techniques. Each sample was zone refined to ensure that the end product was polycrystalline with a grain size of 10-100 {mu}m. It was found that the lattice parameter was largest for the x=0.89 composition and smallest for the x=1.17 total C/Zr composition, but was not linear; this nonlinearity is possibly explained using electron densities calculated using charge flipping technique. Among the five samples, the unit cell of the ZrC{sub 0.89} sample showed the highest electronmore » density, corresponding to the highest carbon incorporation and the largest lattice parameter. The ZrC{sub 0.84} sample showed the lowest carbon incorporation, resulting in a larger number of carbon vacancies and resultant strain. Samples with larger carbon ratios (x=0.95, 1.05, and 1.17) showed a slight decrease in lattice parameter, due to a decrease in electron density. Optical anisotropy measurements suggest that these three samples contained significant amounts of a graphitic carbon phase, not bonded to the Zr atoms. - Graphical abstract: Characterization of zirconium carbides using electron microscopy, optical anisotropy, Auger depth profiles, X-ray diffraction, and electron density calculated by the charge flipping method. Highlights: Black-Right-Pointing-Pointer The lattice parameter variation: ZrC{sub 0.89}>ZrC{sub 0.84}>ZrC{sub 0.95}>ZrC{sub 1.05}>ZrC{sub 1.17}. Black-Right-Pointing-Pointer Surface oxygen with no correlation to the lattice parameter variation. Black-Right-Pointing-Pointer ZrC{sub 0.89} had highest electron densities correspond to highest carbon incorporation. Black-Right-Pointing-Pointer Second highest lattice parameter in ZrC{sub 0.84} due to strain. Black-Right-Pointing-Pointer Unit cell electron density order: ZrC{sub 0.95}>ZrC{sub 1.05}>ZrC{sub 1.17}.« less

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

Lehtomäki, Jouko; Makkonen, Ilja; Harju, Ari

We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector augmented-wave method (PAW) in combination with real-space methods, we overcome some obstacles faced by other available implementation schemes. Specifically, the advantages of using the PAW method are twofold. First, PAW reproduces all-electron values offering freedom in adjusting the convergence parameters and the atomic setups allow tuning the numerical accuracy per element. Second, PAW can provide a solution to some of the convergence problems exhibited in othermore » OFDFT implementations based on Kohn-Sham (KS) codes. Using PAW and real-space methods, our orbital-free results agree with the reference all-electron values with a mean absolute error of 10 meV and the number of iterations required by the self-consistent cycle is comparable to the KS method. The comparison of all-electron and pseudopotential bulk modulus and lattice constant reveal an enormous difference, demonstrating that in order to assess the performance of OFDFT functionals it is necessary to use implementations that obtain all-electron values. The proposed combination of methods is the most promising route currently available. We finally show that a parametrized kinetic energy functional can give lattice constants and bulk moduli comparable in accuracy to those obtained by the KS PBE method, exemplified with the case of diamond.« less

Individual phase constitutive properties of a TRIP-assisted QP980 steel from a combined synchrotron X-ray diffraction and crystal plasticity approach

DOE PAGES

Hu, Xiao Hua; Sun, X.; Hector, Jr., L. G.; ...

2017-04-21

Here, microstructure-based constitutive models for multiphase steels require accurate constitutive properties of the individual phases for component forming and performance simulations. We address this requirement with a combined experimental/theoretical methodology which determines the critical resolved shear stresses and hardening parameters of the constituent phases in QP980, a TRIP assisted steel subject to a two-step quenching and partitioning heat treatment. High energy X-Ray diffraction (HEXRD) from a synchrotron source provided the average lattice strains of the ferrite, martensite, and austenite phases from the measured volume during in situ tensile deformation. The HEXRD data was then input to a computationally efficient, elastic-plasticmore » self-consistent (EPSC) crystal plasticity model which estimated the constitutive parameters of different slip systems for the three phases via a trial-and-error approach. The EPSC-estimated parameters are then input to a finite element crystal plasticity (CPFE) model representing the QP980 tensile sample. The predicted lattice strains and global stress versus strain curves are found to be 8% lower that the EPSC model predicted values and from the HEXRD measurements, respectively. This discrepancy, which is attributed to the stiff secant assumption in the EPSC formulation, is resolved with a second step in which CPFE is used to iteratively refine the EPSC-estimated parameters. Remarkably close agreement is obtained between the theoretically-predicted and experimentally derived flow curve for the QP980 material.« less

Individual phase constitutive properties of a TRIP-assisted QP980 steel from a combined synchrotron X-ray diffraction and crystal plasticity approach

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

Hu, X. H.; Sun, X.; Hector, L. G.

2017-06-01

Microstructure-based constitutive models for multiphase steels require accurate constitutive properties of the individual phases for component forming and performance simulations. We address this requirement with a combined experimental/theoretical methodology which determines the critical resolved shear stresses and hardening parameters of the constituent phases in QP980, a TRIP assisted steel subject to a two-step quenching and partitioning heat treatment. High energy X-Ray diffraction (HEXRD) from a synchrotron source provided the average lattice strains of the ferrite, martensite, and austenite phases from the measured volume during in situ tensile deformation. The HEXRD data was then input to a computationally efficient, elastic-plastic self-consistentmore » (EPSC) crystal plasticity model which estimated the constitutive parameters of different slip systems for the three phases via a trial-and-error approach. The EPSC-estimated parameters are then input to a finite element crystal plasticity (CPFE) model representing the QP980 tensile sample. The predicted lattice strains and global stress versus strain curves are found to be 8% lower that the EPSC model predicted values and from the HEXRD measurements, respectively. This discrepancy, which is attributed to the stiff secant assumption in the EPSC formulation, is resolved with a second step in which CPFE is used to iteratively refine the EPSC-estimated parameters. Remarkably close agreement is obtained between the theoretically-predicted and experimentally derived flow curve for the QP980 material.« less

Effect of volumetric radiation on natural convection in a cavity with a horizontal fin using the lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Tighchi, Hashem Ahmadi; Sobhani, Masoud; Esfahani, Javad Abolfazli

2018-01-01

The lattice Boltzmann method (LBM) is presented for the effects of volumetric radiation on laminar natural convection in a square cavity with a horizontal fin on the hot wall containing an absorbing, emitting and scattering medium. Accordingly, the flow, energy and radiative equations are solved by separate distribution functions in the LBM. A parametric study is performed: the effects of Rayleigh number and radiative parameters, such as extinction coefficient and scattering albedo on the flow and temperature fields are investigated. It is found that the isotherms become dense near the cold wall, due to highly participating properties and Rayleigh number. Also, the Nusselt number ratio (NNR) on the clod wall is examined for values of fin length and height. The maximum NNR is found at the longest fin length and near top wall for a given Rayleigh number.

A qubit coupled with confined phonons: The interplay between true and fake decoherence

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

Pouthier, Vincent

2013-08-07

The decoherence of a qubit coupled with the phonons of a finite-size lattice is investigated. The confined phonons no longer behave as a reservoir. They remain sensitive to the qubit so that the origin of the decoherence is twofold. First, a qubit-phonon entanglement yields an incomplete true decoherence. Second, the qubit renormalizes the phonon frequency resulting in fake decoherence when a thermal average is performed. To account for the initial thermalization of the lattice, the qua- ntum Langevin theory is applied so that the phonons are viewed as an open system coupled with a thermal bath of harmonic oscillators. Consequently,more » it is shown that the finite lifetime of the phonons does not modify fake decoherence but strongly affects true decoherence. Depending on the values of the model parameters, the interplay between fake and true decoherence yields a very rich dynamics with various regimes.« less

Effects of geometrical frustration on ferromagnetism in the Hubbard model on the generalised Shastry-Sutherland lattice

NASA Astrophysics Data System (ADS)

Farkašovský, Pavol

2018-05-01

The small-cluster exact-diagonalization calculations and the projector quantum Monte Carlo method are used to examine the competing effects of geometrical frustration and interaction on ferromagnetism in the Hubbard model on the generalised Shastry-Sutherland lattice. It is shown that the geometrical frustration stabilizes the ferromagnetic state at high electron concentrations ( n ≳ 7/4), where strong correlations between ferromagnetism and the shape of the noninteracting density of states are observed. In particular, it is found that ferromagnetism is stabilized for these values of frustration parameters, which lead to the single-peaked noninterating density of states at the band edge. Once, two or more peaks appear in the noninteracting density of states at the band edge the ferromagnetic state is suppressed. This opens a new route towards the understanding of ferromagnetism in strongly correlated systems.

High-performance sailboat hydrofoil optimization using vortex lattice methods, and the effects of free-stream turbulence

NASA Astrophysics Data System (ADS)

Meneghello, Gianluca; Beyhaghi, Pooriya; Bewley, Thomas

2016-11-01

The identification of an optimized hydrofoil shape depends on an accurate characterization of both its geometry and the incoming, turbulent, free-stream flow. We analyze this dependence using the computationally inexpensive vortex lattice model implemented in AVL, coupled with the recently developed global, derivative-free optimization algorithm implemented in Δ - DOGS . Particular attention will be given to the effect of the free-stream turbulence level - as modeled by a change in the viscous drag coefficients - on the optimized values of the parameters describing the three dimensional shape of the foil. Because the simplicity of AVL, when contrasted with more complex and computationally expensive LES or RANS models, may cast doubts on its usefulness, its validity and limitations will be discussed by comparison with water tank measurement, and again taking into account the effect of the uncertainty in the free-stream characterization.

Structural, Optical and Magnetic Properties of Ni-Zn Ferrite Nanoparticles Prepared by a Microwave Assisted Combustion Method.

PubMed

Vijaya, J Judith; Bououdina, M

2016-01-01

Ni-doped ZnFe₂O₄(Ni(x)Zn₁₋xFe₂O₄; x = 0.0 to 0.5) nanoparticles were synthesized by a simple microwave combustion method. The X-ray diffraction confirms the presence of cubic spinel ZnFe₂O₄for all compositions. The lattice parameter decreases with an increase in Ni content resulting in the reduction of lattice strain. High resolution scanning electron microscope images revealed that the as-prepared samples are crystalline with particle size distribution in 40-50 nm range. Optical properties were determined by UV-Visible diffuse reflectance and photoluminescence spectroscopy respectively. The saturation magnetization (Ms) shows the super paramagnetic nature of the sample for x = 0.0-0.2, whereas for x = 0.3-0.5, it shows ferromagnetic nature. The Ms value is 1.638 emu/g for pure ZnFe₂O₄ sample and it increases with increase in Ni content.

Discrete solitons and vortices in anisotropic hexagonal and honeycomb lattices

DOE PAGES

Hoq, Q. E.; Kevrekidis, P. G.; Bishop, A. R.

2016-01-14

We consider the self-focusing discrete nonlinear Schrödinger equation on hexagonal and honeycomb lattice geometries. Our emphasis is on the study of the effects of anisotropy, motivated by the tunability afforded in recent optical and atomic physics experiments. We find that multi-soliton and discrete vortex states undergo destabilizing bifurcations as the relevant anisotropy control parameter is varied. Furthermore, we quantify these bifurcations by means of explicit analytical calculations of the solutions, as well as of their spectral linearization eigenvalues. Finally, we corroborate the relevant stability picture through direct numerical computations. In the latter, we observe the prototypical manifestation of these instabilitiesmore » to be the spontaneous rearrangement of the solution, for larger values of the coupling, into localized waveforms typically centered over fewer sites than the original unstable structure. In weak coupling, the instability appears to result in a robust breathing of the relevant waveforms.« less

Discrete solitons and vortices in anisotropic hexagonal and honeycomb lattices

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

Hoq, Q. E.; Kevrekidis, P. G.; Bishop, A. R.

We consider the self-focusing discrete nonlinear Schrödinger equation on hexagonal and honeycomb lattice geometries. Our emphasis is on the study of the effects of anisotropy, motivated by the tunability afforded in recent optical and atomic physics experiments. We find that multi-soliton and discrete vortex states undergo destabilizing bifurcations as the relevant anisotropy control parameter is varied. Furthermore, we quantify these bifurcations by means of explicit analytical calculations of the solutions, as well as of their spectral linearization eigenvalues. Finally, we corroborate the relevant stability picture through direct numerical computations. In the latter, we observe the prototypical manifestation of these instabilitiesmore » to be the spontaneous rearrangement of the solution, for larger values of the coupling, into localized waveforms typically centered over fewer sites than the original unstable structure. In weak coupling, the instability appears to result in a robust breathing of the relevant waveforms.« less

Analysis and observation of moving domain fronts in a ring of coupled electronic self-oscillators

NASA Astrophysics Data System (ADS)

English, L. Q.; Zampetaki, A.; Kevrekidis, P. G.; Skowronski, K.; Fritz, C. B.; Abdoulkary, Saidou

2017-10-01

In this work, we consider a ring of coupled electronic (Wien-bridge) oscillators from a perspective combining modeling, simulation, and experimental observation. Following up on earlier work characterizing the pairwise interaction of Wien-bridge oscillators by Kuramoto-Sakaguchi phase dynamics, we develop a lattice model for a chain thereof, featuring an exponentially decaying spatial kernel. We find that for certain values of the Sakaguchi parameter α, states of traveling phase-domain fronts involving the coexistence of two clearly separated regions of distinct dynamical behavior, can establish themselves in the ring lattice. Experiments and simulations show that stationary coexistence domains of synchronization only manifest themselves with the introduction of a local impurity; here an incoherent cluster of oscillators can arise reminiscent of the chimera states in a range of systems with homogeneous oscillators and suitable nonlocal interactions between them.

Application of microdynamics and lattice mechanics to problems in plastic flow and fracture. Final report, 1 April 1973--31 March 1978

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

Bilello, J C; Liu, J M

Progress in an investigation of the application of microdynamics and lattice mechanics to the problems in plastic flow and fracture is described. The research program consisted of both theoretical formulations and experimental measurements of a number of intrinsic material parameters in bcc metals and alloys including surface energy, phonon-dispersion curves for dislocated solids, dislocation-point defect interaction energy, slip initiation and microplastic flow behavior. The study has resulted in an improved understanding in the relationship among the experimentally determined fracture surface energy, the intrinsic cohesive energy between atomic planes, and the plastic deformation associated with the initial stages of crack propagation.more » The values of intrinsic surface energy of tungsten, molybdenum, niobium and niobium-molybdenum alloys, deduced from the measurements, serve as a starting point from which fracture toughness of these materials in engineering service may be intelligently discussed.« less

Kosterlitz-Thouless transition and vortex-antivortex lattice melting in two-dimensional Fermi gases with p - or d -wave pairing

NASA Astrophysics Data System (ADS)

Cao, Gaoqing; He, Lianyi; Huang, Xu-Guang

2017-12-01

We present a theoretical study of the finite-temperature Kosterlitz-Thouless (KT) and vortex-antivortex lattice (VAL) melting transitions in two-dimensional Fermi gases with p - or d -wave pairing. For both pairings, when the interaction is tuned from weak to strong attractions, we observe a quantum phase transition from the Bardeen-Cooper-Schrieffer (BCS) superfluidity to the Bose-Einstein condensation (BEC) of difermions. The KT and VAL transition temperatures increase during this BCS-BEC transition and approach constant values in the deep BEC region. The BCS-BEC transition is characterized by the nonanalyticities of the chemical potential, the superfluid order parameter, and the sound velocities as functions of the interaction strength at both zero and finite temperatures; however, the temperature effect tends to weaken the nonanalyticities compared to the zero-temperature case. The effect of mismatched Fermi surfaces on the d -wave pairing is also studied.

Ex-Situ Synthesis of Polyvinyl alcohol(PVA)-coated Fe3O4 Nanoparticles by Coprecipitation-Ultrasonication Method

NASA Astrophysics Data System (ADS)

Riva'i, Imam; Oktavia Wulandari, Ika; Sulistyarti, Hermin; Sabarudin, Akhmad

2018-01-01

In this study, the synthesis of Fe3O4 nanoparticles was done with surface modification using PVA with coprecipitation-ultrasonication method. Time variations and PVA concentrations were added to determine the effect on crystallite size and lattice parameters on the synthesis of Fe3O4-PVA nanoparticles. Fe3O4 characterization was done using X-Ray Diffraction (XRD) and Fourier Transform Infrared Spectroscopy (FTIR) instruments. FTIR was employed to determine PVA coating on the surface of Fe3O4 nanoparticles. The crystallite size and lattice parameters were analyzed using XRD. From the FTIR data, it is known that the interaction between PVA and Fe3O4 nanoparticles is characterized by Fe-O-C group at 1100 cm-1 region which is characteristic of Fe3O4-PVA nanoparticles, C-H groups of PVA in the range of 2950 cm-1 wave number, C-C of PVA regions of wave number 1405 cm-1, Fe3O4 and Fe3O4-PVA samples are in the range of 565 cm-1. In addition, the variation of ultrasonication time and the addition of PVA concentration have an effect on the crystallite size change and the lattice parameter observed from the XRD data. The use of ultrasonication time will affect the size of the crystallite become smaller and the grating lattice parameters obtained are wider. The effect of addition of PVA showed that higher concentration of PVA resulted in smaller crystallite size and larger lattice parameters. These results indicated that ultrasonication time and addition of PVA concentration greatly affect the characteristics of nanoparticles.

Up and Down Quark Masses and Corrections to Dashen's Theorem from Lattice QCD and Quenched QED.

PubMed

Fodor, Z; Hoelbling, C; Krieg, S; Lellouch, L; Lippert, Th; Portelli, A; Sastre, A; Szabo, K K; Varnhorst, L

2016-08-19

In a previous Letter [Borsanyi et al., Phys. Rev. Lett. 111, 252001 (2013)] we determined the isospin mass splittings of the baryon octet from a lattice calculation based on N_{f}=2+1 QCD simulations to which QED effects have been added in a partially quenched setup. Using the same data we determine here the corrections to Dashen's theorem and the individual up and down quark masses. Our ensembles include 5 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. For the parameter which quantifies violations to Dashen's theorem, we obtain ϵ=0.73(2)(5)(17), where the first error is statistical, the second is systematic, and the third is an estimate of the QED quenching error. For the light quark masses we obtain, m_{u}=2.27(6)(5)(4) and m_{d}=4.67(6)(5)(4)  MeV in the modified minimal subtraction scheme at 2  GeV and the isospin breaking ratios m_{u}/m_{d}=0.485(11)(8)(14), R=38.2(1.1)(0.8)(1.4), and Q=23.4(0.4)(0.3)(0.4). Our results exclude the m_{u}=0 solution to the strong CP problem by more than 24 standard deviations.

Synthesis, Characterization, and Self-Controlled Orthorhombic to Tetragonal Polymorphic Transformation in BaTiO3 Nanoparticles

NASA Astrophysics Data System (ADS)

Ram, S.; Jana, A.; Kundu, T. K.

The phase formation and thermal-induced phase transformation are studied in BaTiO3 nanoparticles. 2 h of heating a polymer precursor at 550°C in air formed a single phase BaTiO3 of 15 nm average crystallite size D. The X-ray diffraction peaks are analyzed assuming a Pnma orthorhombic (o) crystal structure of lattice parameters a = 0.6435 nm, b = 0.5306 nm, and c = 0.8854 nm. The lattice volume V = 0.3023 nm3, with z = 4 formula units, yields a density ρ = 5.124 g/cm3. This is a new polymorph in comparison to well-known Pm3m tetragonal (t) structure, V = 0.0644 nm3 or ρ = 6.016 g/cm3 (z = 1). An o ↦ t transformation appears on heating at temperature as high as 650°C in air. A proposed model explains the transformation above a certain D value in terms of the Gibbs free energy. Unless heating above 750°C, the two phases coexist in a composite structure (D≤27 nm), with as much residual o-phase trace as ~28 vol%. As a function of temperature both the phases decrease in the V values up to 0.2975 and 0.0643 nm3 at 750°C respectively (0.0650 nm3 at 650°C). This is an important parameter for designing useful ferroelectric and other properties in a hybrid composite structure.

Fe K-Edge X-ray absorption near-edge spectroscopy (XANES) and X-ray diffraction (XRD) analyses of LiFePO4 and its base materials

NASA Astrophysics Data System (ADS)

Latif, C.; Negara, V. S. I.; Wongtepa, W.; Thamatkeng, P.; Zainuri, M.; Pratapa, S.

2018-03-01

XANES analysis has been performed with the aim of knowing the Fe oxidation state in a synthesized LiFePO4 and its base materials. XANES measurements were performed at SLRI on energy around Fe K-edge. An XRD analysis has also been performed with the aim of knowing the phase composition, lattice parameters and crystallite size of the LiFePO4 as well as the base materials. From the XRD analysis, it was found that the dominating phase in the iron sand sample was Fe3O4 and the only phase found after calcination was LiFePO4. The latter phase exhibited crystallite size of 100 nm and lattice parameters a = 10.169916 Å, b = 5.919674 Å, c = 4.627893 Å. Qualitative analysis of XANES data revealed that the oxidation number of Fe in the sample before calcination was greater than that after calcination and Fe in the natural iron sand, indicated by the E0 values of 7129.2 eV, 7120.6 eV and 7124.4 eV respectively.

Optical and structural properties in type-II InAlAs/AlGaAs quantum dots observed by photoluminescence, X-ray diffraction and transmission electron microscopy

NASA Astrophysics Data System (ADS)

Ben Daly, A.; Craciun, D.; Laura Ursu, E.; Lemaître, A.; Maaref, M. A.; Iacomi, F.; Vasile, B. S.; Craciun, V.

2017-10-01

We present the effects of AlGaAs alloy composition on InAlAs quantum dots (QDs) optical and structural properties. Photoluminescence (PL) analysis of samples having a variety of aluminium composition values covering type-II transitions clearly in QDs showed the presence of two transitions X-Sh and X-Ph. High-resolution X-ray diffraction (HRXRD) investigations showed that the layers grew epitaxially on the GaAs substrate, with no relaxation regardless the Al content of AlGaAs layer. From the reciprocal space map (RSM) investigation around (004) and (115) diffraction peaks, it was shown that the InAlAs layer is fully strained, the in-plane lattice parameters (a and b, a = b) being identical to those of GaAs substrate, while the c lattice parameter was dependent on the In and Al concentrations, being larger than that of the substrate. High-resolution transmission electronic microscopy (HRTEM) investigations confirmed that films grew epitaxially on the GaAs substrate with no visible dislocations or other major defects within the InAlAs/GaAlAs QDs structure.

Configuring pnicogen rings in skutterudites for low phonon conductivity

NASA Astrophysics Data System (ADS)

Uher, Ctirad

2013-03-01

During the past dozen or so years, skutterudites have attracted much interest as prospective thermoelectric materials for power-generation applications in the temperature range 500K - 850K. Primary interest was focused on filled forms of skutterudites where loosely-bonded filler species resonantly scatter normal phonon modes of the structure thus reducing the lattice thermal conductivity. Using this approach with multiple fillers and incorporating various forms of nanoinclusions, impressive figures of merit ZT = 1.5-1.7 have been reported with n-type filled skutterudites. Since the dominant heat-carrying modes in skutterudites are associated with vibrations of the pnicogen rings, disruptions of the ring structure by substitutional alloying should be a similarly effective approach of lowering the lattice thermal conductivity. In this talk I discuss our recent work exploring alloying configurations of pnicogen rings that yield particularly low values of the thermal conductivity. We found that compensated double-substitution (replacing two Sb atoms with one atom each from the column IV and column VI elements) is a very effective approach. Our ab initio calculations, in combination with a cluster expansion, have allowed us to identify stable alloy configurations on the Sb rings. Subsequent molecular and lattice dynamics simulations on low energy configurations established the range of atomic displacement parameters and values of the thermal conductivity. Theoretical results turned out to be in good agreement with our experimental thermal conductivity values. Combining both approaches of compensated double-substitution and filling of structural cages should be an effective way of further improving the thermoelectric figure of merit of skutterudites. Work supported by the Center for Solar and Thermal Energy Conversion, and Enegy Frontier Research Center funded by the Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0000957

Microhardness and lattice parameter calibrations of the oxygen solid solutions of unalloyed alpha-titanium and Ti-6Al-2Sn-4Zr-2Mo

NASA Technical Reports Server (NTRS)

Wiedemann, K. E.; Shenoy, R. N.; Unnam, J.

1987-01-01

Standards were prepared for calibrating microanalyses of dissolved oxygen in unalloyed alpha-Ti and Ti-6Al-2Sn-4Zr-2Mo. Foils of both of these materials were homogenized for 120 hours in vacuum at 871 C following short exposures to the ambient atmosphere at 854 C that had partially oxidized the foils. The variation of Knoop microhardness with oxygen content was calibrated for both materials using 15-g and 5-g indentor loads. The unit-cell lattice parameters were calibrated for the unalloyed alpha-Ti. Example analyses demonstrate the usefulness of these calibrations and support an explanation of an anomaly in the lattice parameter variation. The results of the calibrations have been tabulated and summarized using predictive equations.

Preparation and benchmarking of ANSL-V cross sections for advanced neutron source reactor studies

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

Arwood, J.W.; Ford, W.E. III; Greene, N.M.

1987-01-01

Validity of selected data from the fine-group neutron library was satisfactorily tested in performance parameter calculations for the BAPL-1, TRX-1, and ZEEP-1 thermal lattice benchmarks. BAPL-2 is an H/sub 2/O moderated, uranium oxide lattice; TRX-1 is an H/sub 2/O moderated, 1.31 weight percent enriched uranium metal lattice; ZEEP-1 is a D/sub 2/O-moderated, natural uranium lattice. 26 refs., 1 tab.

Effect of Fourier transform on the streaming in quantum lattice gas algorithms

NASA Astrophysics Data System (ADS)

Oganesov, Armen; Vahala, George; Vahala, Linda; Soe, Min

2018-04-01

All our previous quantum lattice gas algorithms for nonlinear physics have approximated the kinetic energy operator by streaming sequences to neighboring lattice sites. Here, the kinetic energy can be treated to all orders by Fourier transforming the kinetic energy operator with interlaced Dirac-based unitary collision operators. Benchmarking against exact solutions for the 1D nonlinear Schrodinger equation shows an extended range of parameters (soliton speeds and amplitudes) over the Dirac-based near-lattice-site streaming quantum algorithm.

Effect of solutes on the lattice parameters and elastic stiffness coefficients of body-centered tetragonal Fe

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

Fellinger, Michael R.; Hector, Jr., Louis G.; Trinkle, Dallas R.

In this study, we compute changes in the lattice parameters and elastic stiffness coefficients C ij of body-centered tetragonal (bct) Fe due to Al, B, C, Cu, Mn, Si, and N solutes. Solute strain misfit tensors determine changes in the lattice parameters as well as strain contributions to the changes in the C ij. We also compute chemical contributions to the changes in the C ij, and show that the sum of the strain and chemical contributions agree with more computationally expensive direct calculations that simultaneously incorporate both contributions. Octahedral interstitial solutes, with C being the most important addition inmore » steels, must be present to stabilize the bct phase over the body-centered cubic phase. We therefore compute the effects of interactions between interstitial C solutes and substitutional solutes on the bct lattice parameters and C ij for all possible solute configurations in the dilute limit, and thermally average the results to obtain effective changes in properties due to each solute. Finally, the computed data can be used to estimate solute-induced changes in mechanical properties such as strength and ductility, and can be directly incorporated into mesoscale simulations of multiphase steels to model solute effects on the bct martensite phase.« less

Deuteron spin-lattice relaxation in the presence of an activation energy distribution: application to methanols in zeolite NaX.

PubMed

Stoch, G; Ylinen, E E; Birczynski, A; Lalowicz, Z T; Góra-Marek, K; Punkkinen, M

2013-02-01

A new method is introduced for analyzing deuteron spin-lattice relaxation in molecular systems with a broad distribution of activation energies and correlation times. In such samples the magnetization recovery is strongly non-exponential but can be fitted quite accurately by three exponentials. The considered system may consist of molecular groups with different mobility. For each group a Gaussian distribution of the activation energy is introduced. By assuming for every subsystem three parameters: the mean activation energy E(0), the distribution width σ and the pre-exponential factor τ(0) for the Arrhenius equation defining the correlation time, the relaxation rate is calculated for every part of the distribution. Experiment-based limiting values allow the grouping of the rates into three classes. For each class the relaxation rate and weight is calculated and compared with experiment. The parameters E(0), σ and τ(0) are determined iteratively by repeating the whole cycle many times. The temperature dependence of the deuteron relaxation was observed in three samples containing CD(3)OH (200% and 100% loading) and CD(3)OD (200%) in NaX zeolite and analyzed by the described method between 20K and 170K. The obtained parameters, equal for all the three samples, characterize the methyl and hydroxyl mobilities of the methanol molecules at two different locations. Copyright © 2012 Elsevier Inc. All rights reserved.

Tunable Quantum Spin Liquidity in the 1 /6 th-Filled Breathing Kagome Lattice

NASA Astrophysics Data System (ADS)

Akbari-Sharbaf, A.; Sinclair, R.; Verrier, A.; Ziat, D.; Zhou, H. D.; Sun, X. F.; Quilliam, J. A.

2018-06-01

We present measurements on a series of materials, Li2 In1 -xScx Mo3 O8 , that can be described as a 1 /6 th-filled breathing kagome lattice. Substituting Sc for In generates chemical pressure which alters the breathing parameter nonmonotonically. Muon spin rotation experiments show that this chemical pressure tunes the system from antiferromagnetic long range order to a quantum spin liquid phase. A strong correlation with the breathing parameter implies that it is the dominant parameter controlling the level of magnetic frustration, with increased kagome symmetry generating the quantum spin liquid phase. Magnetic susceptibility measurements suggest that this is related to distinct types of charge order induced by changes in lattice symmetry, in line with the theory of Chen et al. [Phys. Rev. B 93, 245134 (2016), 10.1103/PhysRevB.93.245134]. The specific heat for samples at intermediate Sc concentration, which have the minimum breathing parameter, show consistency with the predicted U (1 ) quantum spin liquid.

Separating strain from composition in unit cell parameter maps obtained from aberration corrected high resolution transmission electron microscopy imaging

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

Schulz, T.; Remmele, T.; Korytov, M.

2014-01-21

Based on the evaluation of lattice parameter maps in aberration corrected high resolution transmission electron microscopy images, we propose a simple method that allows quantifying the composition and disorder of a semiconductor alloy at the unit cell scale with high accuracy. This is realized by considering, next to the out-of-plane, also the in-plane lattice parameter component allowing to separate the chemical composition from the strain field. Considering only the out-of-plane lattice parameter component not only yields large deviations from the true local alloy content but also carries the risk of identifying false ordering phenomena like formations of chains or platelets.more » Our method is demonstrated on image simulations of relaxed supercells, as well as on experimental images of an In{sub 0.20}Ga{sub 0.80}N quantum well. Principally, our approach is applicable to all epitaxially strained compounds in the form of quantum wells, free standing islands, quantum dots, or wires.« less

Design of 3 GeV booster ring lattice

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

Etisken, O., E-mail: ozgur.etisken@cern.ch; Ciftci, A. K., E-mail: abbas.kenan.ciftci@cern.ch

2016-03-25

The aim of this study is to design of a 3 GeV booster ring for the 3 GeV storage ring. Electrons are needed to be accelerated to 3.0 GeV from 0.15 GeV energy. In this frame, we studied on two options for booster ring; a compact booster and the booster that shares the same tunnel with the storage ring. The lattice type has been chosen FODO for both options, lattice parameters are calculated, sextupole magnets are used to decrease dynamic aperture problem and dynamic aperture calculations are also made with considering of the necessary conditions. After designing and calculating ofmore » the parameters, these designs have been compared with each other. In addition to this comparison, these booster design parameters have been compared with some world centers design parameters and the reliability of the booster design is seen. Beam optics, OPA and Elegant simulation programs have been used in the study calculations.« less

Growth and characterization of AlInAsSb layers lattice-matched to GaSb

NASA Astrophysics Data System (ADS)

Tournet, J.; Rouillard, Y.; Tournié, E.

2017-11-01

We report on the growth by solid-source MBE of random-alloy AlxIn1-xAsySb1-y layers lattice-matched to (0 0 1)-GaSb substrates, with xAl ∈ [0.25; 0.75]. The samples quality and morphology were characterized by X-ray diffraction, Nomarski microscopy and atomic force microscopy. Layers grown at 400 °C demonstrated smooth surfaces and no sign of phase decomposition. Samples with xAl ≤ 0.60 demonstrated photoluminescence (PL) at 300 K whereas samples with higher Al content only demonstrated PL at low temperature. Samples grown at 430 °C, in contrast, exhibited PL at low temperature only, whatever their composition. Inferred bandgap energies corroborate the estimation of a non-null quaternary bowing parameter made by Donati, Kaspi and Malloy in Journal of Applied Physics 94 (2003) 5814. Upon annealing, the PL peak energies increased, getting even closer to the theoretical values. These results are in agreement with recently published results on digital AlInAsSb alloys. Our work, which reports the first evidence for PL emission from random-alloy AlInAsSb layers lattice-matched to GaSb, opens the way to their use in optoelectronic devices.

The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1 - x)4 alloys: density functional calculations

NASA Astrophysics Data System (ADS)

Shen, Kesheng; Jia, Guangrui; Zhang, Xianzhou; Jiao, Zhaoyong

2016-10-01

The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1 - x)4 alloys are systematically analysed using first-principles calculations. The lattice parameters agree well with the theoretical and experimental values which are searched as complete as possible indicating our calculations are reliable. The elastic properties are investigated first and are compared with the similar compounds CZTS and CZTSe due to the unavailable experimental data currently. The variation of the optical properties caused by the increase of Se/S ratio is discussed. The static optical constants are calculated and the corrected values are also predicted according to the available experimental data.

Random crystal field effects on the integer and half-integer mixed-spin system

NASA Astrophysics Data System (ADS)

Yigit, Ali; Albayrak, Erhan

2018-05-01

In this work, we have focused on the random crystal field effects on the phase diagrams of the mixed spin-1 and spin-5/2 Ising system obtained by utilizing the exact recursion relations (ERR) on the Bethe lattice (BL). The distribution function P(Di) = pδ [Di - D(1 + α) ] +(1 - p) δ [Di - D(1 - α) ] is used to randomize the crystal field.The phase diagrams are found to exhibit second- and first-order phase transitions depending on the values of α, D and p. It is also observed that the model displays tricritical point, isolated point, critical end point and three compensation temperatures for suitable values of the system parameters.

Theoretical investigations on structural, elastic and electronic properties of thallium halides

NASA Astrophysics Data System (ADS)

Singh, Rishi Pal; Singh, Rajendra Kumar; Rajagopalan, Mathrubutham

2011-04-01

Theoretical investigations on structural, elastic and electronic properties, viz. ground state lattice parameter, elastic moduli and density of states, of thallium halides (viz. TlCl and TlBr) have been made using the full potential linearized augmented plane wave method within the generalized gradient approximation (GGA). The ground state lattice parameter and bulk modulus and its pressure derivative have been obtained using optimization method. Young's modulus, shear modulus, Poisson ratio, sound velocities for longitudinal and shear waves, Debye average velocity, Debye temperature and Grüneisen parameter have also been calculated for these compounds. Calculated structural, elastic and other parameters are in good agreement with the available data.

X-Ray diffraction on large single crystals using a powder diffractometer

DOE PAGES

Jesche, A.; Fix, M.; Kreyssig, A.; ...

2016-06-16

Information on the lattice parameter of single crystals with known crystallographic structure allows for estimations of sample quality and composition. In many cases it is sufficient to determine one lattice parameter or the lattice spacing along a certain, high- symmetry direction, e.g. in order to determine the composition in a substitution series by taking advantage of Vegard’s rule. Here we present a guide to accurate measurements of single crystals with dimensions ranging from 200 μm up to several millimeter using a standard powder diffractometer in Bragg-Brentano geometry. The correction of the error introduced by the sample height and the optimizationmore » of the alignment are discussed in detail. Finally, in particular for single crystals with a plate-like habit, the described procedure allows for measurement of the lattice spacings normal to the plates with high accuracy on a timescale of minutes.« less

Monte Carlo analysis of TRX lattices with ENDF/B version 3 data

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

Hardy, J. Jr.

1975-03-01

Four TRX water-moderated lattices of slightly enriched uranium rods have been reanalyzed with consistent ENDF/B Version 3 data by means of the full-range Monte Carlo program RECAP. The following measured lattice parameters were studied: ratio of epithermal-to-thermal $sup 238$U capture, ratio of epithermal- to-thermal $sup 235$U fissions, ration of $sup 238$U captures to $sup 235$U fissions, ratio of $sup 238$U fissions to $sup 235$U fissions, and multiplication factor. In addition to the base calculations, some studies were done to find sensitivity of the TRX lattice parameters to selected variations of cross section data. Finally, additional experimental evidence is afforded bymore » effective $sup 238$U capture integrals for isolated rods. Shielded capture integrals were calculated for $sup 238$U metal and oxide rods. These are compared with other measurements. (auth)« less

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.

Statistical thermodynamics of long straight rigid rods on triangular lattices: nematic order and adsorption thermodynamic functions.

PubMed

Matoz-Fernandez, D A; Linares, D H; Ramirez-Pastor, A J

2012-09-04

The statistical thermodynamics of straight rigid rods of length k on triangular lattices was developed on a generalization in the spirit of the lattice-gas model and the classical Guggenheim-DiMarzio approximation. In this scheme, the Helmholtz free energy and its derivatives were written in terms of the order parameter, δ, which characterizes the nematic phase occurring in the system at intermediate densities. Then, using the principle of minimum free energy with δ as a parameter, the main adsorption properties were calculated. Comparisons with Monte Carlo simulations and experimental data were performed in order to evaluate the outcome and limitations of the theoretical model.

Time-dependent perpendicular fluctuations in the driven lattice Lorentz gas

NASA Astrophysics Data System (ADS)

Leitmann, Sebastian; Schwab, Thomas; Franosch, Thomas

2018-02-01

We present results for the fluctuations of the displacement of a tracer particle on a planar lattice pulled by a step force in the presence of impenetrable, immobile obstacles. The fluctuations perpendicular to the applied force are evaluated exactly in first order of the obstacle density for arbitrarily strong pulling and all times. The complex time-dependent behavior is analyzed in terms of the diffusion coefficient, local exponent, and the non-Skellam parameter, which quantifies deviations from the dynamics on the lattice in the absence of obstacles. The non-Skellam parameter along the force is analyzed in terms of an asymptotic model and reveals a power-law growth for intermediate times.

Study on the site preference of Ca in superconducting oxides Bi{sub 2}Sr{sub 2−x}Ca{sub x}CuO{sub 6+δ} (0.1 ≤ x ≤ 1.0)

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

Sun, B.Z.; Zhou, S.L.; Wang, H.

2014-01-15

A series of compound with the nominal composition of Bi{sub 2}Sr{sub 2−x}Ca{sub x}CuO{sub 6+δ} (x = 0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9, 1.0) were synthesized by the sol–gel method. Constituent phases and crystal structure of samples were analyzed by X-ray diffraction. It can be found that the Ca-doped Bi-2201 system was composed of Bi-2201 phase containing Ca and a small quantity of Bi{sub 16}(Sr,Ca){sub 14}O{sub 38}. For Bi-2201 unit cell containing Ca, chemical component and site preference of Ca atoms were characterized systematically by transmission electron microscopy. With the introduction of Ca atoms, Sr-sites have been occupiedmore » partially by Ca{sup 2+} in Bi-2201 unit cell, which leads to a decrease in the lattice parameters c and b of the Bi-2201 phase when the Ca-content x is below 0.6. Two types of new orthorhombic lattices are formed in the substitution. One is a lattice with space group Pma2 as the two nearest neighbor Sr-sites in the same Sr–O layer are occupied by Ca{sup 2+}. Its lattice parameters can be characterized as a = 5.402 Å, b = 5.313 Å and c = 24.272 Å, respectively. When two nearest Sr ions of the second neighboring Sr–O layers are replaced by Ca{sup 2+} ions, the lattice with the space group Pmn2{sub 1} can be formed. Its lattice parameters are close to that of the previous. The modulation vector is lying in the a*–c* plane in the two new orthorhombic lattices (Pma2 and Pmn2{sub 1}). Bi/Ca-2201 lattice (with Ca) and Bi-2201 lattice (without Ca) coexist in the same Bi{sub 2}Sr{sub 2−x}Ca{sub x}CuO{sub 6}+{sub δ} grain, which can be described as an intergrowth structure.« less

Phenomenology of Heavy Quarkonia and Quantum Chromodynamics

NASA Astrophysics Data System (ADS)

Schmitz, Stefan Josef Anton

Heavy quarkonia, the cc, b(')b, and soon to be discovered t(')t families of states, are studied in the framework of potential theory. The earlier proposed, flavor independent "Riverside"-potential is fit to masses of cc and b(')b states and their electronic widths are calculated. An unusual feature of the potential is the use of a parameter b which controls the small r or "asymptotic freedom" behavior and which can be related to the QCD scale parameter (LAMDA)(,MS). This param- eter b is virtually undetermined by the cc and b(')b spectra, merely excluding the range b < 4 or (LAMDA)(,MS) < 120MeV and slightly favoring (LAMDA)(,MS) (DBLTURN) 250MeV. It is shown how even minimal information on the t(')t states will restrict the (LAMDA)(,MS) value to a range of the order of 50MeV. A recent Lattice Gauge potential shows a remarkable closeness to the phenomenological approach. In view of the approximations involved, the difference between the two potentials is small. This difference is investigated in terms of the strong coupling constant (alpha) which can be extracted from both potentials. In the main r regime the Lattice Gauge (alpha) is markedly smaller than the phenomenological one. It is shown that the absence of intermediate, virtual quark loops in the Lattice Gauge calculation, i.e. the so-called quenched approximation, accounts for at least some and possibly most of that difference. Overall, the phenomenology of heavy quarkonia as studied in this work is in no conflict with QCD.

Raman spectroscopy and lattice dynamics of MgSiO3-perovskite at high pressure

NASA Astrophysics Data System (ADS)

Hemley, R. J.; Cohen, R. E.; Yeganeh-Haeri, A.; Mao, H. K.; Weidner, D. J.; Ito, E.

Vibrational Raman spectra have been obtained for 50 to 100 μm single crystals of MgSiO3 perovskite in situ at high pressure. Seven bands were tracked as a function of pressure to 26 GPa using a diamond-anvil high-pressure cell with rare-gas pressure-transmitting media. The frequency shifts with pressure are positive, and no soft modes were observed, in agreement with the present and previous lattice dynamics calculations. Zero-pressure frequency shifts (dυi/dP)0 vary between 1.7 and 4.2 cm-1/GPa, which contrasts with the uniform shift of 2.6 cm-1/GPa for modes measured in high-pressure mid-infrared spectra. The mode-Grüneisen parameters γi, determined from the present data span the range 1.6-1.9, and are generally higher than those reported in the infrared study. The Raman data are interpreted using the lattice dynamics calculated from the potential-induced breathing (PIB) model, a Gordon-Kim approach that includes the effects of charge relaxation on the dynamics. Good agreement with the experimentally determined frequencies is obtained, particularly in the lower frequency range, in comparison with previous rigid-ion results. The high thermal expansivity for MgSiO3-perovskite is shown to be due to the comparatively high values for γi associated with the lower frequency modes. Thermal weighting of the individual γi is required for an accurate calculation of the thermal Grüneisen parameter γTH and thermal expansivity.

Integrable boundary value problems for elliptic type Toda lattice in a disk

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

Guerses, Metin; Habibullin, Ismagil; Zheltukhin, Kostyantyn

The concept of integrable boundary value problems for soliton equations on R and R{sub +} is extended to regions enclosed by smooth curves. Classes of integrable boundary conditions in a disk for the Toda lattice and its reductions are found.

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.

Effect of Thermocycling on the Structure of Martensite and Kinetics of Martensitic Transformation in Alloy Fe - 30% Ni - 3% Pd

NASA Astrophysics Data System (ADS)

Yildiz, Yasin Gokturk; Yildiz, Gokcen Dikici

2017-11-01

The methods of scanning electron microscopy, differential scanning calorimetry and x-ray diffraction are used to study the morphological and thermal characteristics of cooling-induced martensite in alloy Fe - 30% Ni - 3% Pd. It is shown that the kinetics of the martensitic transformation is athermal and the morphology is lamellar. The mean values of the parameters of the austenite and martensite lattices are 0.35704 and 0.28614 nm respectively. The thermocycling leaves the points A s and A f invariable.

Critical behavior of the quantum spin- {1}/{2} anisotropic Heisenberg model

NASA Astrophysics Data System (ADS)

Sousa, J. Ricardo de

A two-step renormalization group approach - a decimation followed by an effective field renormalization group (EFRG) - is proposed in this work to study the critical behavior of the quantum spin- {1}/{2} anisotropic Heisenberg model. The new method is illustrated by employing approximations in which clusters with one, two and three spins are used. The values of the critical parameter and critical exponent, in two- and three-dimensional lattices, for the Ising and isotropic Heisenberg limits are calculated and compared with other renormalization group approaches and exact (or series) results.

Bandgaps and directional properties of two-dimensional square beam-like zigzag lattices

NASA Astrophysics Data System (ADS)

Wang, Yan-Feng; Wang, Yue-Sheng; Zhang, Chuanzeng

2014-12-01

In this paper we propose four kinds of two-dimensional square beam-like zigzag lattice structures and study their bandgaps and directional propagation of elastic waves. The band structures are calculated by using the finite element method. Both the in-plane and out-of-plane waves are investigated simultaneously via the three-dimensional Euler beam elements. The mechanism of the bandgap generation is analyzed by studying the vibration modes at the bandgap edges. The effects of the geometry parameters of the xy- and z-zigzag lattices on the bandgaps are investigated and discussed. Multiple complete bandgaps are found owing to the separation of the degeneracy by introducing bending arms. The bandgaps are sensitive to the geometry parameters of the periodic systems. The deformed displacement fields of the harmonic responses of a finite lattice structure subjected to harmonic loads at different positions are illustrated to show the directional wave propagation. An extension of the proposed concept to the hexagonal lattices is also presented. The research work in this paper is relevant to the practical design of cellular structures with enhanced vibro-acoustics performance.

The I=2 ππ S-wave Scattering Phase Shift from Lattice QCD

DOE PAGES

Beane, S. R.; Chang, E.; Detmold, W.; ...

2012-02-16

The π +π + s-wave scattering phase-shift is determined below the inelastic threshold using Lattice QCD. Calculations were performed at a pion mass of m π ≈ 390 MeV with an anisotropic n f = 2+1 clover fermion discretization in four lattice volumes, with spatial extent L ≈ 2.0, 2.5, 3.0 and 3.9 fm, and with a lattice spacing of b s ≈ 0.123 fm in the spatial direction and b t b s/3.5 in the time direction. The phase-shift is determined from the energy-eigenvalues of π +π + systems with both zero and non-zero total momentum in the latticemore » volume using Luscher's method. Our calculations are precise enough to allow for a determination of the threshold scattering parameters, the scattering length a, the effective range r, and the shape-parameter P, in this channel and to examine the prediction of two-flavor chiral perturbation theory: m π 2 a r = 3+O(m π 2/Λ χ 2). Chiral perturbation theory is used, with the Lattice QCD results as input, to predict the scattering phase-shift (and threshold parameters) at the physical pion mass. Our results are consistent with determinations from the Roy equations and with the existing experimental phase shift data.« less

Review of lattice results concerning low-energy particle physics: Flavour Lattice Averaging Group (FLAG).

PubMed

Aoki, S; Aoki, Y; Bečirević, D; Bernard, C; Blum, T; Colangelo, G; Della Morte, M; Dimopoulos, P; Dürr, S; Fukaya, H; Golterman, M; Gottlieb, Steven; Hashimoto, S; Heller, U M; Horsley, R; Jüttner, A; Kaneko, T; Lellouch, L; Leutwyler, H; Lin, C-J D; Lubicz, V; Lunghi, E; Mawhinney, R; Onogi, T; Pena, C; Sachrajda, C T; Sharpe, S R; Simula, S; Sommer, R; Vladikas, A; Wenger, U; Wittig, H

2017-01-01

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 [Formula: see text], arising in the semileptonic [Formula: see text] transition at zero momentum transfer, as well as the decay constant ratio [Formula: see text] and its consequences for the CKM matrix elements [Formula: see text] and [Formula: see text]. Furthermore, we describe the results obtained on the lattice for some of the low-energy constants of [Formula: see text] and [Formula: see text] Chiral Perturbation Theory. We review the determination of the [Formula: see text] parameter of neutral kaon mixing as well as the additional four B parameters that arise in theories of physics beyond the Standard Model. The latter quantities are an addition compared to the previous review. For the heavy-quark sector, we provide results for [Formula: see text] and [Formula: see text] (also new compared to the previous review), as well as those for D - and B -meson-decay constants, form factors, and mixing parameters. These are the heavy-quark quantities most relevant for the determination of CKM matrix elements and the global CKM unitarity-triangle fit. Finally, we review the status of lattice determinations of the strong coupling constant [Formula: see text].

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

Campos, Rafael G.; Tututi, Eduardo S.

We study the Schwinger model on a lattice constructed from zeros of the Hermite polynomials that incorporates a lattice derivative and a discrete Fourier transform with many properties. Such a lattice produces a Klein-Gordon equation for the boson field and the correct value of the mass in the asymptotic limit.

QCD Coupling from a Nonperturbative Determination of the Three-Flavor Λ Parameter.

PubMed

Bruno, Mattia; Brida, Mattia Dalla; Fritzsch, Patrick; Korzec, Tomasz; Ramos, Alberto; Schaefer, Stefan; Simma, Hubert; Sint, Stefan; Sommer, Rainer

2017-09-08

We present a lattice determination of the Λ parameter in three-flavor QCD and the strong coupling at the Z pole mass. Computing the nonperturbative running of the coupling in the range from 0.2 to 70 GeV, and using experimental input values for the masses and decay constants of the pion and the kaon, we obtain Λ_{MS[over ¯]}^{(3)}=341(12)  MeV. The nonperturbative running up to very high energies guarantees that systematic effects associated with perturbation theory are well under control. Using the four-loop prediction for Λ_{MS[over ¯]}^{(5)}/Λ_{MS[over ¯]}^{(3)} yields α_{MS[over ¯]}^{(5)}(m_{Z})=0.11852(84).

Topological magnon bands in ferromagnetic star lattice.

PubMed

Owerre, S A

2017-05-10

The experimental observation of topological magnon bands and thermal Hall effect in a kagomé lattice ferromagnet Cu(1-3, bdc) has inspired the search for topological magnon effects in various insulating ferromagnets that lack an inversion center allowing a Dzyaloshinskii-Moriya (DM) spin-orbit interaction. The star lattice (also known as the decorated honeycomb lattice) ferromagnet is an ideal candidate for this purpose because it is a variant of the kagomé lattice with additional links that connect the up-pointing and down-pointing triangles. This gives rise to twice the unit cell of the kagomé lattice, and hence more interesting topological magnon effects. In particular, the triangular bridges on the star lattice can be coupled either ferromagnetically or antiferromagnetically which is not possible on the kagomé lattice ferromagnets. Here, we study DM-induced topological magnon bands, chiral edge modes, and thermal magnon Hall effect on the star lattice ferromagnet in different parameter regimes. The star lattice can also be visualized as the parent material from which topological magnon bands can be realized for the kagomé and honeycomb lattices in some limiting cases.

O (a) improvement of 2D N = (2 , 2) lattice SYM theory

NASA Astrophysics Data System (ADS)

Hanada, Masanori; Kadoh, Daisuke; Matsuura, So; Sugino, Fumihiko

2018-04-01

We perform a tree-level O (a) improvement of two-dimensional N = (2 , 2) supersymmetric Yang-Mills theory on the lattice, motivated by the fast convergence in numerical simulations. The improvement respects an exact supersymmetry Q which is needed for obtaining the correct continuum limit without a parameter fine tuning. The improved lattice action is given within a milder locality condition in which the interactions are decaying as the exponential of the distance on the lattice. We also prove that the path-integral measure is invariant under the improved Q-transformation.

Rural-Urban Migration in D-Dimensional Lattices

NASA Astrophysics Data System (ADS)

Espíndola, Aquino L.; Penna, T. J. P.; Silveira, Jaylson J.

The rural-urban migration phenomenon is analyzed by using an agent-based computational model. Agents are placed on lattices which dimensions varying from d =2 up to d =7. The localization of the agents in the lattice defines that their social neighborhood (rural or urban) is not related to their spatial distribution. The effect of the dimension of lattice is studied by analyzing the variation of the main parameters that characterizes the migratory process. The dynamics displays strong effects even for around one million of sites, in higher dimensions (d =6, 7).

Local lattice distortion in high-entropy alloys

NASA Astrophysics Data System (ADS)

Song, Hongquan; Tian, Fuyang; Hu, Qing-Miao; Vitos, Levente; Wang, Yandong; Shen, Jiang; Chen, Nanxian

2017-07-01

The severe local lattice distortion, induced mainly by the large atomic size mismatch of the alloy components, is one of the four core effects responsible for the unprecedented mechanical behaviors of high-entropy alloys (HEAs). In this work, we propose a supercell model, in which every lattice site has similar local atomic environment, to describe the random distributions of the atomic species in HEAs. Using these supercells in combination with ab initio calculations, we investigate the local lattice distortion of refractory HEAs with body-centered-cubic structure and 3 d HEAs with face-centered-cubic structure. Our results demonstrate that the local lattice distortion of the refractory HEAs is much more significant than that of the 3 d HEAs. We show that the atomic size mismatch evaluated with the empirical atomic radii is not accurate enough to describe the local lattice distortion. Both the lattice distortion energy and the mixing entropy contribute significantly to the thermodynamic stability of HEAs. However the local lattice distortion has negligible effect on the equilibrium lattice parameter and bulk modulus.

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.

Role of dimensionality in Axelrod's model for the dissemination of culture

NASA Astrophysics Data System (ADS)

Klemm, Konstantin; Eguíluz, Víctor M.; Toral, Raúl; Miguel, Maxi San

2003-09-01

We analyze a model of social interaction in one- and two-dimensional lattices for a moderate number of features. We introduce an order parameter as a function of the overlap between neighboring sites. In a one-dimensional chain, we observe that the dynamics is consistent with a second-order transition, where the order parameter changes continuously and the average domain diverges at the transition point. However, in a two-dimensional lattice the order parameter is discontinuous at the transition point characteristic of a first-order transition between an ordered and a disordered state.

The relation between lattice parameters and very low twinning stress in Ni50Mn25+x Ga25-x magnetic shape memory alloys

NASA Astrophysics Data System (ADS)

Straka, L.; Drahokoupil, J.; Pacherová, O.; Fabiánová, K.; Kopecký, V.; Seiner, H.; Hänninen, H.; Heczko, O.

2016-02-01

In search of the origins of the extraordinary low twinning stress of Ni-Mn-Ga 10M martensite, we studied the temperature induced changes in lattice parameters of Ni50Mn25+x Ga25-x (x = 2.7-3.9) single crystal samples and compared them with twinning stress dependences. The alloys exhibited transformation to five-layered (10M) martensite structure (cubic to monoclinic) between 297 to 328 K and exhibited the magnetic shape memory effect in martensite. The structural changes were monitored using x-ray diffraction in the temperature range 200-343 K. The 10M structure was approximated by monoclinic lattice, a = b > c, γ > 90° with the coordinates derived from the cubic unit cell of the parent L21 phase. The lattice parameters γ and c/a correlate well with the universal linear increase of twinning stress of type 1 twins with decreasing temperature. On the contrary, the twinning stress is not affected by differences between a and b and thus a/b twins seem to play no role in a - c twin boundary motion resulting in magnetically induced reorientation.

Magnetoelastic effect in MF2 (M = Mn, Fe, Ni) investigated by neutron powder diffraction

NASA Astrophysics Data System (ADS)

Chatterji, Tapan; Iles, Gail N.; Ouladdiaf, Bachir; Hansen, Thomas C.

2010-08-01

We have investigated the magnetoelastic effects in MF2 (M = Mn, Fe, Ni) associated with the antiferromagnetic phase transition temperature TN by neutron powder diffraction. The temperature variation of the lattice parameters and the unit cell volume has been determined accurately with small temperature steps. From the temperature variation of the lattice parameters a, c and V the lattice strains Δa, Δc and ΔV associated with the antiferromagnetic phase transition have been extracted. Rietveld refinement of the crystal and magnetic structures from the diffraction data at low temperature gave a magnetic moment of 5.12 ± 0.09 μB, 4.05 ± 0.05 μB and 1.99 ± 0.05 μB per Mn, Fe and Ni ions, respectively. The lattice strains Δa, Δc and ΔV couple linearly with the intensity of the 100 magnetic reflection, which is proportional to square of the order parameter of the antiferromagnetic phase transition. The volume strains in MF2 (M = Mn, Fe, Co, Ni) due to the magnetostriction vary smoothly along the transition metal series and seem to be correlated with the strength of the exchange interaction and the moments of the magnetic ions.

Magnetoelastic effect in MF2 (M = Mn, Fe, Ni) investigated by neutron powder diffraction.

PubMed

Chatterji, Tapan; Iles, Gail N; Ouladdiaf, Bachir; Hansen, Thomas C

2010-08-11

We have investigated the magnetoelastic effects in MF(2) (M = Mn, Fe, Ni) associated with the antiferromagnetic phase transition temperature T(N) by neutron powder diffraction. The temperature variation of the lattice parameters and the unit cell volume has been determined accurately with small temperature steps. From the temperature variation of the lattice parameters a, c and V the lattice strains Δa, Δc and ΔV associated with the antiferromagnetic phase transition have been extracted. Rietveld refinement of the crystal and magnetic structures from the diffraction data at low temperature gave a magnetic moment of 5.12 ± 0.09 μ(B), 4.05 ± 0.05 μ(B) and 1.99 ± 0.05 μ(B) per Mn, Fe and Ni ions, respectively. The lattice strains Δa, Δc and ΔV couple linearly with the intensity of the 100 magnetic reflection, which is proportional to square of the order parameter of the antiferromagnetic phase transition. The volume strains in MF(2) (M = Mn, Fe, Co, Ni) due to the magnetostriction vary smoothly along the transition metal series and seem to be correlated with the strength of the exchange interaction and the moments of the magnetic ions.

Impacts of neodymium on structural, spectral and dielectric properties of LiNi0.5Fe2O4 nanocrystalline ferrites fabricated via micro-emulsion technique

NASA Astrophysics Data System (ADS)

Gilani, Zaheer Abbas; Warsi, Muhammad Farooq; Khan, Muhammad Azhar; Shakir, Imran; Shahid, Muhammad; Anjum, Muhammad Naeem

2015-09-01

Soft ferrites are technologically advanced smart materials and their properties can be tailored by controlling the chemical composition and judicial choice of the metal elements. In this article we discussed the effect of rare earth neodymium (Nd3+) on various properties of LiNi0.5NdxFe2-xO4 spinel ferrites. These ferrites have been synthesized by facile micro-emulsion route and characterized by X-ray diffraction (XRD), fourier transform infrared spectroscopy (FTIR), a.c. electrical conductivity and thermal analysis. The influence of Nd3+ doping on structural and electrical parameters has been investigated. XRD analysis revealed the formation of single cubic spinel structure for x≤0.07. Few traces of secondary phase (NdFeO3) were found for x≥0.105. The secondary phase induced owing to the solubility limit of Nd3+ cations in these ferrites. The lattice parameter (a) and crystallite size (D) both exhibit non-linear relation. The values of "a" and "D" were found in the range 8.322-8.329 Å and 25-32 nm respectively. These variations were attributed to the larger ionic radius of Nd3+ cations as compared to the host cations and lattice strain produced in these ferrites. The dielectric parameters were studied in the range 1 MHz to 3 GHz and these parameters were damped by Nd3+ incorporation and also by increasing the frequency. The reduced dielectric parameters observed in wide frequency range proposed that these nanocrystalline ferrites are potential candidates for fabricating the devices which are required to operate at GHz frequencies.

Determination of pKa values of some antipsychotic drugs by HPLC--correlations with the Kamlet and taft solvatochromic parameters and HPLC analysis in dosage forms.

PubMed

Sanli, Senem; Akmese, Bediha; Altun, Yuksel

2013-01-01

In this study, ionization constant (pKa) values were determined by using the dependence of the retention factor on the pH of the mobile phase for four ionizable drugs, namely, risperidone (RI), clozapine (CL), olanzapine (OL), and sertindole (SE). The effect of the mobile phase composition on the pKa was studied by measuring the pKa at different acetonitrile-water mixtures in an HPLC-UV method. To explain the variation of the pKa values obtained over the whole composition range studied, the quasi-lattice quasi-chemical theory of preferential solvation was applied. The pKa values of drugs were correlated with the Kamlet and Taft solvatochromic parameters. Kamlet and Taft's general equation was reduced to two terms by using combined factor analysis and target factor analysis in these mixtures: the independent term and the hydrogen-bond donating ability a. The HPLC-UV method was successfully applied for the determination of RI, OL, and SE in pharmaceutical dosage forms. CL was chosen as an internal standard. Additionally, the repeatability, reproducibility, selectivity, precision, and accuracy of the method in all media were investigated and calculated.

The optical potential on the lattice

DOE PAGES

Agadjanov, Dimitri; Doring, Michael; Mai, Maxim; ...

2016-06-08

The extraction of hadron-hadron scattering parameters from lattice data by using the Luscher approach becomes increasingly complicated in the presence of inelastic channels. We propose a method for the direct extraction of the complex hadron-hadron optical potential on the lattice, which does not require the use of the multi-channel Luscher formalism. Furthermore, this method is applicable without modifications if some inelastic channels contain three or more particles.

Equation of state and more from lattice regularized QCD

NASA Astrophysics Data System (ADS)

Karsch, Frithjof; RBC-Bielefeld; hot QCD Collaborations

2008-10-01

We present results from the calculation of the QCD equation of state with two light (up, down) and one heavier (strange) quark mass performed on lattices with three different values of the lattice cut-off. We show that also on the finest lattice analyzed by us observables sensitive to deconfinement and chiral symmetry restoration, respectively, vary most rapidly in the same temperature regime.

Structural elucidation and magnetic behavior evaluation of Cu-Cr doped BaCo-X hexagonal ferrites

NASA Astrophysics Data System (ADS)

Azhar Khan, Muhammad; Hussain, Farhat; Rashid, Muhammad; Mahmood, Asif; Ramay, Shahid M.; Majeed, Abdul

2018-04-01

Ba2-xCuxCo2CryFe28-yO46 (x = 0.0, 0.1, 0.2, 0.3, 0.4, y = 0.0, 0.2, 0.4, 0.6, 0.8) X-type hexagonal ferrites were synthesized via micro-emulsion route. The techniques which were applied to characterize the prepared samples are as follows: X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), Dielectric measurements and vibrating sample magnetometer (VSM). The structural parameters i.e. lattice constant (a, c), cell volume (V), X-ray density, bulk density and crystallite size of all the prepared samples were obtained using XRD analysis. The lattice parameters 'a' and 'c' increase from 5.875 Å to 5.934 Å and 83.367 Å to 83.990 Å respectively. The crystallite size of investigated samples lies in the range of 28-32 nm. The magnetic properties of all samples have been calculated by vibrating sample magnetometer (VSM) analysis. The increase in coercivity (Hc) was observed with the increase of doping contents. It was observed that the coercivity (Hc) of all prepared samples is inversely related to the crystalline size which reflects that all materials are super-paramagnetic. The dielectric parameters i.e. dielectric constant, dielectric loss, tangent loss etc were obtained in the frequency range of 1 MHz-3 GHz and followed the Maxwell-Wagner's model. The significant variation the dielectric parameters are observed with increasing frequency. The maximum Q value is obtained at ∼2 GHz due to which these materials are used for high frequency multilayer chip inductors.

Ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes

DOE PAGES

Fellinger, Michael R.; Hector, Louis G.; Trinkle, Dallas R.

2016-10-28

Here, we present an efficient methodology for computing solute-induced changes in lattice parameters and elastic stiffness coefficients Cij of single crystals using density functional theory. We also introduce a solute strain misfit tensor that quantifies how solutes change lattice parameters due to the stress they induce in the host crystal. Solutes modify the elastic stiffness coefficients through volumetric changes and by altering chemical bonds. We compute each of these contributions to the elastic stiffness coefficients separately, and verify that their sum agrees with changes in the elastic stiffness coefficients computed directly using fully optimized supercells containing solutes. Computing the twomore » elastic stiffness contributions separately is more computationally efficient and provides more information on solute effects than the direct calculations. We compute the solute dependence of polycrystalline averaged shear and Young's moduli from the solute dependence of the single-crystal Cij. We then apply this methodology to substitutional Al, B, Cu, Mn, Si solutes and octahedral interstitial C and N solutes in bcc Fe. Comparison with experimental data indicates that our approach accurately predicts solute-induced changes in the lattice parameter and elastic coefficients. The computed data can be used to quantify solute-induced changes in mechanical properties such as strength and ductility, and can be incorporated into mesoscale models to improve their predictive capabilities.« less

A semiflexible alternating copolymer chain adsorption on a flat and a fluctuating surface.

PubMed

Mishra, Pramod Kumar

2010-04-21

A lattice model of a directed self-avoiding walk is used to investigate adsorption properties of a semiflexible alternating copolymer chain on an impenetrable flat and fluctuating surface in two (square, hexagonal and rectangular lattice) and three dimensions (cubic lattice). In the cubic lattice case the surface is two-dimensional impenetrable flat and in two dimensions the surface is a fluctuating impenetrable line (hexagonal lattice) and also flat impenetrable line (square and rectangular lattice). Walks of the copolymer chains are directed perpendicular to the plane of the surface and at a suitable value of monomer surface attraction, the copolymer chain gets adsorbed on the surface. To calculate the exact value of the monomer surface attraction, the directed walk model has been solved analytically using the generating function method to discuss results when one type of monomer of the copolymer chain has attractive, repulsive or no interaction with the surface. Results obtained in the flat surface case show that, for a stiffer copolymer chain, adsorption transition occurs at a smaller value of monomer surface attraction than a flexible copolymer chain while in the case of a fluctuating surface, the adsorption transition point is independent of bending energy of the copolymer chain. These features are similar to that of a semiflexible homopolymer chain adsorption.

In situ X-ray and neutron diffraction of the Ruddlesden–Popper compounds (RE 2–xSr x)₀.₉₈(Fe₀.₈Co₀.₂) 1–yMg yO 4–δ (RE=La, Pr): Structure and CO₂ stability

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

Chatzichristodoulou, C., E-mail: ccha@dtu.dk; Hauback, B.C.; Hendriksen, P.V.

2013-05-01

The crystal structure of the Ruddlesden–Popper compounds (La₁.₀Sr₁.₀)₀.₈Fe₁.₀Co₀.₂O 4–δ and (La₁.₂Sr₀.₈)₀.₉₈(Fe₀.₈Co₀.₂)₀.₈Mg₀.₂O 4–δ was investigated at 1000 °C in N₂ (a O₂=1×10₋₄ by in-situ powder neutron diffraction. In-situ powder X-ray diffraction (PXD) was also employed to investigate the temperature dependence of the lattice parameters of the compounds in air and the oxygen activity dependence of the lattice parameters at 800 °C and 1000 °C. The thermal and chemical expansion coefficients, determined along the two crystallographic directions of the tetragonal unit cell, are highly anisotropic. The equivalent pseudo-cubic thermal and chemical expansion coefficients are in agreement with values determined by dilatometry. Themore » chemical stability in CO₂ containing environments of various Ruddlesden–Popper compounds with chemical formula (RE 2-xSr x)₀.₉₈(Fe₀.₈Co₀.₂) 1-yMg yO 4–δ (RE=La, Pr), as well as their stability limit in H₂/H₂O=4.5 were also determined by in-situ PXD for x=0.9, 1.0 and y=0, 0.2. - Graphical abstract: Influence of electronic configuration on bond length, lattice parameters and anisotropic thermal and chemical expansion. Highlights: • The thermal and chemical expansion coefficients are largely anisotropic. • The expansion of the perovskite layers is constrained along the a direction. • The studied compositions show remarkable thermodynamic stability upon reduction. • The thermal and chemical expansion coefficients are lower than related perovskites. • The investigated materials decompose in CO₂ containing atmospheres.« less

Thermodynamic properties of rhodium at high temperature and pressure by using mean field potential approach

NASA Astrophysics Data System (ADS)

Kumar, Priyank; Bhatt, Nisarg K.; Vyas, Pulastya R.; Gohel, Vinod B.

2016-10-01

The thermophysical properties of rhodium are studied up to melting temperature by incorporating anharmonic effects due to lattice ions and thermally excited electrons. In order to account anharmonic effects due to lattice vibrations, we have employed mean field potential (MFP) approach and for thermally excited electrons Mermin functional. The local form of the pseudopotential with only one effective adjustable parameter rc is used to construct MFP and hence vibrational free energy due to ions - Fion. We have studied equation of state at 300 K and further, to access the applicability of present conjunction scheme, we have also estimated shock-Hugoniot and temperature along principle Hugoniot. We have carried out the study of temperature variation of several thermophysical properties like thermal expansion (βP), enthalpy (EH), specific heats at constant pressure and volume (CP and CV), specific heats due to lattice ions and thermally excited electrons ( and , isothermal and adiabatic bulk moduli (BT and Bs) and thermodynamic Gruneisen parameter (γth) in order to examine the inclusion of anharmonic effects in the present study. The computed results are compared with available experimental results measured by using different methods and previously obtained theoretical results using different theoretical philosophy. Our computed results are in good agreement with experimental findings and for some physical quantities better or comparable with other theoretical results. We conclude that local form of the pseudopotential used accounts s-p-d hybridization properly and found to be transferable at extreme environment without changing the values of the parameter. Thus, even the behavior of transition metals having complexity in electronic structure can be well understood with local pseudopotential without any modification in the potential at extreme environment. Looking to the success of present scheme (MFP + pseudopotential) we would like to extend it further for the study of liquid state properties as well as thermophysical properties of d and f block metals.

Research on the optical and EPR spectral data and the local structure for the trigonal Mn4+ centers in MgTiO3 crystal

NASA Astrophysics Data System (ADS)

Liao, Bi-Tao; Mei, Yang; Chen, Bo-Wei; Zheng, Wen-Chen

2017-07-01

The optical bands and EPR (or spin-Hamiltonian) parameters (g factors g//, g⊥ and zero-field splitting D) for Mn4+ ions at the trigonal octahedral Ti4+ site of MgTiO3 crystal are uniformly computed by virtue of the complete diagonalization (of energy matrix) method based on the two-spin-orbit-parameter model, where besides the effects of spin-orbit parameter of central dn ion on the spectral data (in the classical crystal field theory), those of ligands are also contained. The computed eight optical and EPR spectral data with four suitable adjustable parameters (note: differing from those in the previous work within cubic symmetry approximation where the used Racah parameters violate the nephelauxetic effect, the present Racah parameters obey the effect and hence are suitable) are rationally coincident with the experimental values. In particular, the calculated ground state splitting 2D, the first excited splitting ΔE(2E) and g-anisotropy Δg (=g//-g⊥) (they depend strongly on the angular distortion of d3 centers) are in excellent agreement with the observed values, suggesting that the angular distortions caused by the impurity-induced local lattice relaxation obtained from the above calculation for the trigonal Mn4+ impurity center in MgTiO3: Mn4+ crystal seem to be acceptable.

Computing nucleon EDM on a lattice

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

Abramczyk, Michael; Izubuchi, Taku

I will discuss briefly recent changes in the methodology of computing the baryon EDM on a lattice. The associated correction substantially reduces presently existing lattice values for the proton and neutron theta-induced EDMs, so that even the most precise previous lattice results become consistent with zero. On one hand, this change removes previous disagreements between these lattice results and the phenomenological estimates of the nucleon EDM. On the other hand, the nucleon EDM becomes much harder to compute on a lattice. In addition, I will review the progress in computing quark chromo-EDM-induced nucleon EDM using chiral quark action.

The crystallography of hydride formation in zirconium: II. the δ → ɛ transformation

NASA Astrophysics Data System (ADS)

Cassidy, M. P.; Wayman, C. M.

1980-12-01

The phenomenological crystallographic theory of martensitic transformations has been applied to the transformation from δ (fcc) to ɛ (fct) zirconium hydride, using published lattice parameters. The habit plane, orientation relationship, lattice invariant shear, and interface characteristics were determined by transmission electron microscopy and diffraction. The shape strain was observed by interference microscopy. Good agreement between the predictions of the theory and the measured crystallography was obtained. The predicted and observed lattice invariant shear was twinning on 101. These twins which are found within alternating bands of hydride variants produce a herringbone morphology, and the bands produce a roof gable type of surface relief. For a given plate, the measured habit plane, twin plane, unique Bain contraction axis, and orientation relationship were mutually consistent with the respective predictions for a single variant. The magnitude of the lattice invariant shear was in excellent agreement with the predicted value. The interfaces separating the e hydride bands were found to be of two types, which alternated, often filling an entire grain. One of these, termed a spear interface, was found to be a twin plane, across which the twinned regions of the two bands “matched-up”. The other, termed an impingement interface, was found to have twin regions which did not “match-up”. This morphology can be explained as a pair of ɛ-hydride plates which share a spear interface. When two growing spears impinge, the resulting impingement interface is of the second type.

High-resolution imaging of (100) kyanite surfaces using friction force microscopy in water

NASA Astrophysics Data System (ADS)

Pimentel, Carlos; Gnecco, Enrico; Pina, Carlos M.

2015-05-01

In this paper, we present high-resolution friction force microscopy (FFM) images of the (100) face of kyanite (Al2SiO5) immersed in water. These images show an almost rectangular lattice presumably defined by the protruding oxygen of AlO6 polyhedra. Surface lattice parameters measured on two-dimensional fast Fourier transform (2D-FFT) plots of recorded high-resolution friction maps are in good agreement with lattice parameters calculated from the bulk mineral structure. Friction measurements performed along the [001] and [010] directions on the kyanite (100) face provide similar friction coefficients μ ≈ 0.10, even if the sequences of AlO6 polyhedra are different along the two crystallographic directions.

Electron-lattice coupling after high-energy deposition in aluminum

NASA Astrophysics Data System (ADS)

Gorbunov, S. A.; Medvedev, N. A.; Terekhin, P. N.; Volkov, A. E.

2015-07-01

This paper presents an analysis of the parameters of highly-excited electron subsystem of aluminum, appearing e.g. after swift heavy ion impact or laser pulse irradiation. For elevated electron temperatures, the electron heat capacity and the screening parameter are evaluated. The electron-phonon approximation of electron-lattice coupling is compared with its precise formulation based on the dynamic structure factor (DSF) formalism. The DSF formalism takes into account collective response of a lattice to excitation including all possible limit cases of this response. In particular, it automatically provides realization of electron-phonon coupling as the low-temperature limit, while switching to the plasma-limit for high electron temperatures. Aluminum is chosen as a good model system for illustration of the presented methodology.

Klein tunneling in the α -T3 model

NASA Astrophysics Data System (ADS)

Illes, E.; Nicol, E. J.

2017-06-01

We investigate Klein tunneling for the α -T3 model, which interpolates between graphene and the dice lattice via parameter α . We study transmission across two types of electrostatic interfaces: sharp potential steps and sharp potential barriers. We find both interfaces to be perfectly transparent for normal incidence for the full range of the parameter α for both interfaces. For other angles of incidence, we find that transmission is enhanced with increasing α . For the dice lattice, we find perfect, all-angle transmission across a potential step for incoming electrons with energy equal to half of the height of the potential step. This is analogous to the "super", all-angle transmission reported for the dice lattice for Klein tunneling across a potential barrier.

A high-fidelity Monte Carlo evaluation of CANDU-6 safety parameters

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

Kim, Y.; Hartanto, D.

2012-07-01

Important safety parameters such as the fuel temperature coefficient (FTC) and the power coefficient of reactivity (PCR) of the CANDU-6 (CANada Deuterium Uranium) reactor have been evaluated by using a modified MCNPX code. For accurate analysis of the parameters, the DBRC (Doppler Broadening Rejection Correction) scheme was implemented in MCNPX in order to account for the thermal motion of the heavy uranium nucleus in the neutron-U scattering reactions. In this work, a standard fuel lattice has been modeled and the fuel is depleted by using the MCNPX and the FTC value is evaluated for several burnup points including the mid-burnupmore » representing a near-equilibrium core. The Doppler effect has been evaluated by using several cross section libraries such as ENDF/B-VI, ENDF/B-VII, JEFF, JENDLE. The PCR value is also evaluated at mid-burnup conditions to characterize safety features of equilibrium CANDU-6 reactor. To improve the reliability of the Monte Carlo calculations, huge number of neutron histories are considered in this work and the standard deviation of the k-inf values is only 0.5{approx}1 pcm. It has been found that the FTC is significantly enhanced by accounting for the Doppler broadening of scattering resonance and the PCR are clearly improved. (authors)« less

An analytical study of double bend achromat lattice.

PubMed

Fakhri, Ali Akbar; Kant, Pradeep; Singh, Gurnam; Ghodke, A D

2015-03-01

In a double bend achromat, Chasman-Green (CG) lattice represents the basic structure for low emittance synchrotron radiation sources. In the basic structure of CG lattice single focussing quadrupole (QF) magnet is used to form an achromat. In this paper, this CG lattice is discussed and an analytical relation is presented, showing the limitation of basic CG lattice to provide the theoretical minimum beam emittance in achromatic condition. To satisfy theoretical minimum beam emittance parameters, achromat having two, three, and four quadrupole structures is presented. In this structure, different arrangements of QF and defocusing quadruple (QD) are used. An analytical approach assuming quadrupoles as thin lenses has been followed for studying these structures. A study of Indus-2 lattice in which QF-QD-QF configuration in the achromat part has been adopted is also presented.

Lattice corrections to the quark quasidistribution at one loop

DOE PAGES

Carlson, Carl E.; Freid, Michael

2017-05-12

Here, we calculate radiative corrections to the quark quasidistribution in lattice perturbation theory at one loop to leading orders in the lattice spacing. We also consider one-loop corrections in continuum Euclidean space. We find that the infrared behavior of the corrections in Euclidean and Minkowski space are different. Furthermore, we explore features of momentum loop integrals and demonstrate why loop corrections from the lattice perturbation theory and Euclidean continuum do not correspond with their Minkowski brethren, and comment on a recent suggestion for transcending the differences in the results. Finally, we examine the role of the lattice spacing a andmore » of the r parameter in the Wilson action in these radiative corrections.« less

Chiral effective theory methods and their application to the structure of hadrons from lattice QCD

NASA Astrophysics Data System (ADS)

Shanahan, P. E.

2016-12-01

For many years chiral effective theory (ChEFT) has enabled and supported lattice QCD calculations of hadron observables by allowing systematic effects from unphysical lattice parameters to be controlled. In the modern era of precision lattice simulations approaching the physical point, ChEFT techniques remain valuable tools. In this review we discuss the modern uses of ChEFT applied to lattice studies of hadron structure in the context of recent determinations of important and topical quantities. We consider muon g-2, strangeness in the nucleon, the proton radius, nucleon polarizabilities, and sigma terms relevant to the prediction of dark-matter-hadron interaction cross-sections, among others.

Relativistic energy-dispersion relations of 2D rectangular lattices

NASA Astrophysics Data System (ADS)

Ata, Engin; Demirhan, Doğan; Büyükkılıç, Fevzi

2017-04-01

An exactly solvable relativistic approach based on inseparable periodic well potentials is developed to obtain energy-dispersion relations of spin states of a single-electron in two-dimensional (2D) rectangular lattices. Commutation of axes transfer matrices is exploited to find energy dependencies of the wave vector components. From the trace of the lattice transfer matrix, energy-dispersion relations of conductance and valence states are obtained in transcendental form. Graphical solutions of relativistic and nonrelativistic transcendental energy-dispersion relations are plotted to compare how lattice parameters V0, core and interstitial size of the rectangular lattice affects to the energy-band structures in a situation core and interstitial diagonals are of equal slope.

Lattice corrections to the quark quasidistribution at one loop

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

Carlson, Carl E.; Freid, Michael

Here, we calculate radiative corrections to the quark quasidistribution in lattice perturbation theory at one loop to leading orders in the lattice spacing. We also consider one-loop corrections in continuum Euclidean space. We find that the infrared behavior of the corrections in Euclidean and Minkowski space are different. Furthermore, we explore features of momentum loop integrals and demonstrate why loop corrections from the lattice perturbation theory and Euclidean continuum do not correspond with their Minkowski brethren, and comment on a recent suggestion for transcending the differences in the results. Finally, we examine the role of the lattice spacing a andmore » of the r parameter in the Wilson action in these radiative corrections.« less

Magnetism and Solid Solution Effects in NiAI (40% AI) Alloys

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

Liu, Chain T; Fu, Chong Long; Chisholm, Matthew F

2007-01-01

The solid solution effects of ternary additions of transition elements in intermetallic Ni-40% Al were investigated by both experimental studies and theoretical calculations. Co solute atoms when sitting at Ni sublattice sites do not affect the lattice parameter and hardening behavior of Ni-40Al. On the other hand, Fe, Mn, and Cr solutes, which are mainly on Al sublattice sites, substantially expand the lattice parameter and produce an unusual solid solution softening effect. First-principles calculations predict that these solute atoms with large unfilled d-band electrons develop large magnetic moments and effectively expand the lattice parameter when occupying Al sublattice sites. Themore » theoretical predictions were verified by both electron loss-energy spectroscopy (EELS) analyses and magnetic susceptibility measurements. The observed softening behavior can be explained quantitatively by the replacement of Ni anti-site defects (potent hardeners) by Fe, Mn, and Cr anti-site defects with smaller atom size mismatch between solute and Al atoms. This study has led to the identification of magnetic interaction as an important physical parameter affecting the solid solution hardening in intermetallic alloys containing transition elements.« less

[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.

Thermoelectric Properties of Sr-Filled Ge-Based Type I Single-Crystal Clathrate Grown by Sn-Flux Method

NASA Astrophysics Data System (ADS)

Deng, Shuping; Liu, Hongxia; Li, Decong; Wang, Jinsong; Cheng, Feng; Shen, Lanxian; Deng, Shukang

2017-05-01

Single-crystal samples of Sr-filled Ge-based type I clathrate have been prepared by the Sn-flux method, and their thermoelectric properties investigated. The obtained samples exhibited n-type conduction with carrier concentration varying from 2.8 × 1019/cm3 to 6.8 × 1019/cm3 as the carrier mobility changed from 23.9 cm2/V-s to 15.1 cm2/V-s at room temperature. Structural analysis indicated that all samples were type I clathrate in space group pm\\bar{it{3}}n . The total content of group IV (Ge + Sn) atoms in the crystalline structure increased with increasing x value (where x defines the atomic ratio of starting elements, Sr:Ga:Ge:Sn = 8:16: x:20), reaching a maximum value of 31.76 at.% for the sample with x = 30; consequently, the lattice parameters increased. The melting points for all samples were approximately 1012 K, being considerably lower than that of single-crystal Sr8Ga16Ge30 prepared by other methods. The electrical conductivity increased while the absolute value of α increased gradually with increasing temperature; the maximum value of α reached 193 μV/K at 750 K for the sample with x = 24. The sample with x = 30 exhibited lower lattice thermal conductivity of 0.80 W/m-K. As a result, among all the Sn-flux samples, single-crystal Sr7.92Ga15.04Sn0.35Ge30.69 had the largest ZT value of 1.0 at about 750 K.

Misfit strain of oxygen precipitates in Czochralski silicon studied with energy-dispersive X-ray diffraction

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

Gröschel, A., E-mail: alexander.groeschel@fau.de; Will, J.; Bergmann, C.

Annealed Czochralski Silicon wafers containing SiO{sub x} precipitates have been studied by high energy X-ray diffraction in a defocused Laue setup using a laboratory tungsten tube. The energy dispersive evaluation of the diffracted Bragg intensity of the 220 reflection within the framework of the statistical dynamical theory yields the static Debye-Waller factor E of the crystal, which gives access to the strain induced by the SiO{sub x} precipitates. The results are correlated with precipitate densities and sizes determined from transmission electron microscopy measurements of equivalent wafers. This allows for the determination of the constrained linear misfit ε between precipitate andmore » crystal lattice. For samples with octahedral precipitates the values ranging from ε = 0.39 (+0.28/−0.12) to ε = 0.48 (+0.34/−0.16) indicate that self-interstitials emitted into the matrix during precipitate growth contribute to the lattice strain. In this case, the expected value calculated from literature values is ε = 0.26 ± 0.05. Further, the precise evaluation of Pendellösung oscillations in the diffracted Bragg intensity of as-grown wafers reveals a thermal Debye-Waller parameter for the 220 reflection B{sup 220}(293 K) of 0.5582 ± 0.0039 Å{sup 2} for a structure factor based on spherically symmetric scattering contributions.« less

FAST TRACK COMMUNICATION: Evaluation of the In concentration of an InxGa1-xSb alloy layer in cross-sectional HRTEM images of III-V semiconductor superlattices

NASA Astrophysics Data System (ADS)

Quan, Maohua; Guo, Fengyun; Li, Meicheng; Zhao, Liancheng

2010-08-01

Atomic-scale positional resolved lattice spacing measurement is used to study the In concentration of the alloy layer in InAs/InxGa1-xSb superlattices by the molecular beam epitaxy techniques. The unstrained lattice distance d along three directions, [0 0 1], [1 1 0] and [1 1 1], was measured and the average lattice constant was calculated. The experimental lattice constants of InAs layers are almost equal to the theoretical ones. We have found that the average lattice constant of In0.25Ga0.75Sb alloy layers is in good agreement with previously reported Vegard's values, being slightly larger. The results indicate that the In concentration of x = 0.18 has a larger deviation compared with the designed values.

Interpreting the Weibull fitting parameters for diffusion-controlled release data

NASA Astrophysics Data System (ADS)

Ignacio, Maxime; Chubynsky, Mykyta V.; Slater, Gary W.

2017-11-01

We examine the diffusion-controlled release of molecules from passive delivery systems using both analytical solutions of the diffusion equation and numerically exact Lattice Monte Carlo data. For very short times, the release process follows a √{ t } power law, typical of diffusion processes, while the long-time asymptotic behavior is exponential. The crossover time between these two regimes is determined by the boundary conditions and initial loading of the system. We show that while the widely used Weibull function provides a reasonable fit (in terms of statistical error), it has two major drawbacks: (i) it does not capture the correct limits and (ii) there is no direct connection between the fitting parameters and the properties of the system. Using a physically motivated interpolating fitting function that correctly includes both time regimes, we are able to predict the values of the Weibull parameters which allows us to propose a physical interpretation.

Control of DNA-Functionalized Nanoparticle Assembly

NASA Astrophysics Data System (ADS)

Olvera de La Cruz, Monica

Directed crystallization of a large variety of nanoparticles, including proteins, via DNA hybridization kinetics has led to unique materials with a broad range of crystal symmetries. The nanoparticles are functionalized with DNA chains that link neighboring functionalized units. The shape of the nanoparticle, the DNA length, the sequence of the hybridizing DNA linker and the grafting density determine the crystal symmetries and lattice spacing. By carefully selecting these parameters one can, in principle, achieve all the symmetries found for both atomic and colloidal crystals of asymmetric shapes as well as new symmetries, and drive transitions between them. A scale-accurate coarse-grained model with explicit DNA chains provides the design parameters, including degree of hybridization, to achieve specific crystal structures. The model also provides surface energy values to determine the shape of defect-free single crystals with macroscopic anisotropic properties, as well as the parameters to develop colloidal models that reproduce both the shape of single crystals and their growth kinetics.

Random topologies and the emergence of cooperation: the role of short-cuts

NASA Astrophysics Data System (ADS)

Vilone, D.; Sánchez, A.; Gómez-Gardeñes, J.

2011-04-01

We study in detail the role of short-cuts in promoting the emergence of cooperation in a network of agents playing the Prisoner's Dilemma game (PDG). We introduce a model whose topology interpolates between the one-dimensional Euclidean lattice (a ring) and the complete graph by changing the value of one parameter (the probability p of adding a link between two nodes not already connected in the Euclidean configuration). We show that there is a region of values of p in which cooperation is greatly enhanced, whilst for smaller values of p only a few cooperators are present in the final state, and for p\\rightarrow 1^- cooperation is totally suppressed. We present analytical arguments that provide a very plausible interpretation of the simulation results, thus unveiling the mechanism by which short-cuts contribute to promoting (or suppressing) cooperation.

Thermal, Dielectric Studies on Pure and Amino Acid L-Glutamic Acid, L-Histidine L-Valine Doped Potassium Dihydrogen Phosphate Single Crystals

NASA Astrophysics Data System (ADS)

Kumaresan, P.; Babu, S. Moorthy; Anbarasan, P. M.

Amino acids (L-Glutamic acid, L-Histidine, L-Valine) doped potassium dihydrogen phosphate crystals were grown by the solution growth technique. Slow cooling as well as slow evaporation methods were employed to grow these crystals. The concentration of dopants in the mother solution was varied from 0.1 mole % to 10 mole %. The solubility data for all dopant concentrations were determined. The variation in pH and the corresponding habit modification of the grown crystals were characterized with UV - VIS, FT-IR and SHG trace elements, and dielectric studies reveal slight distortion of lattice parameter for the heavily doped KDP crystals. TGA-DTA studies reveal good thermal stability. The dopants increase the hardness value of the material, which also depends on the concentration of the dopants. Amino acids doping improved the NLO properties. The detailed results on the spectral parameters, habit modifications and constant values will be presented.

Target and Clutter Scattering and their Effects on Military Radar Performance: Electromagnetic Wave Propagation Panel Specialists Meeting Held in Ottawa, Canada on 6-9 May 1991 (Diffraction par les Cibles et le Fouillis et ses Effets sur les Performances des Radars Militaires)

DTIC Science & Technology

1991-09-01

In subsequent discussions, we shall classify a clutter process to be 2-7 predominantly Rayleigh if the value of f is less than 0.8, and the Pfa ...classified as "others’, the Pfa vs threshold curve , is closer to the Ricean model than to the Rayleigh model, and the value of the parameter 0 was usually...better, and for precipitation clutter the lattice was 4 to approximation of "...equally likely". PD and PFA are 6 dB bettor, here specified a 0.5 and 0.01

Nonlinear vibrational excitations in molecular crystals molecular mechanics calculations

NASA Astrophysics Data System (ADS)

Pumilia, P.; Abbate, S.; Baldini, G.; Ferro, D. R.; Tubino, R.

1992-03-01

The coupling constant for vibrational solitons χ has been examined in a molecular mechanics model for acetanilide (ACN) molecular crystal. According to A.C. Scott, solitons can form and propagate in solid acetanilide over a threshold energy value. This can be regarded as a structural model for the spines of hydrogen bond chains stabilizing the α helical structure of proteins. A one dimensional hydrogen bond chain of ACN has been built, for which we have found that, even though experimental parameters are correctly predicted, the excessive rigidity of the isolated chain prevents the formation of a localized distortion around the excitation. Yet, C=O coupling value with softer lattice modes could be rather high, allowing self-trapping to take place.

Predicting Flory-Huggins χ from Simulations

NASA Astrophysics Data System (ADS)

Zhang, Wenlin; Gomez, Enrique D.; Milner, Scott T.

2017-07-01

We introduce a method, based on a novel thermodynamic integration scheme, to extract the Flory-Huggins χ parameter as small as 10-3k T for polymer blends from molecular dynamics (MD) simulations. We obtain χ for the archetypical coarse-grained model of nonpolar polymer blends: flexible bead-spring chains with different Lennard-Jones interactions between A and B monomers. Using these χ values and a lattice version of self-consistent field theory (SCFT), we predict the shape of planar interfaces for phase-separated binary blends. Our SCFT results agree with MD simulations, validating both the predicted χ values and our thermodynamic integration method. Combined with atomistic simulations, our method can be applied to predict χ for new polymers from their chemical structures.

Structure, properties, and possible mechanisms of formation of diamond-like phases

NASA Astrophysics Data System (ADS)

Belenkov, E. A.; Greshnyakov, V. A.

2016-10-01

An analysis was performed for relations between the structural parameters and the properties of 36 carbon diamond-like phases consisting of atoms occupying crystallographically equivalent positions. It was found that the crystal lattices of these phases were in stressed states with respect to the cubic diamond lattice. The density of diamond-like phases, their sublimation energies, bulk moduli, hardnesses, and band gaps depend on the deformation parameters Def and Str. The most stable phases must be phases with minimal parameters Def and Str and also with ring parameter Rng that is most close to the corresponding parameter of cubic diamond. The structures and energy characteristics of fullerites, nanotube bundles, and graphene layers of which diamond-like phases can be obtained as a result of polymerization at high pressures have been calculated.

Data files for ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes

DOE PAGES

Fellinger, Michael R.; Hector, Jr., Louis G.; Trinkle, Dallas R.

2016-11-29

Here, we present computed datasets on changes in the lattice parameter and elastic stiffness coefficients of BCC Fe due to substitutional Al, B, Cu, Mn, and Si solutes, and octahedral interstitial C and N solutes. The data is calculated using the methodology based on density functional theory (DFT). All the DFT calculations were performed using the Vienna Ab initio Simulations Package (VASP). The data is stored in the NIST dSpace repository.

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.

Yb-doped mixed-sesquioxide films grown by pulsed laser deposition

NASA Astrophysics Data System (ADS)

Prentice, Jake J.; Grant-Jacob, James A.; Shepherd, David P.; Eason, Robert W.; Mackenzie, Jacob I.

2018-06-01

Growth and characterization of compositionally tuned, ytterbium-doped mixed lutetium-scandium oxide, and pure lutetia and scandia crystalline films are presented. Pulsed laser deposition was employed to grow these sesquioxide films, of thicknesses up to 20 μm, on (0 0 0 1)-sapphire substrates. By varying the atomic ratio of lutetium to scandium in the target, the lattice parameter of the resulting films could be tuned to match that of the single-crystal c-cut sapphire substrate and thereby achieve a lattice mismatch of <0.1%. Optimization of growth parameters led to a reduction of undesirable particulates and scattering points within the film. X-ray diffraction measurements show (2 2 2)-orientated epitaxial growth with crystallinity comparable to bulk crystals. Through pole figure and electron-backscatter imaging measurements, it was found that two inverted cubic lattice orientations grow with micron-scaled domains. Growth of these lattice-matched mixed sesquioxides paves the way for fabrication of high-quality waveguides suitable for generation of ultrashort laser pulses.

A methodology to determine the elastic moduli of crystals by matching experimental and simulated lattice strain pole figures using discrete harmonics

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

Wielewski, Euan; Boyce, Donald E.; Park, Jun-Sang

Determining reliable single crystal material parameters for complex polycrystalline materials is a significant challenge for the materials community. In this work, a novel methodology for determining those parameters is outlined and successfully applied to the titanium alloy, Ti-6Al-4V. Utilizing the results from a lattice strain pole figure experiment conducted at the Cornell High Energy Synchrotron Source, an iterative approach is used to optimize the single crystal elastic moduli by comparing experimental and simulated lattice strain pole figures at discrete load steps during a uniaxial tensile test. Due to the large number of unique measurements taken during the experiments, comparisons weremore » made by using the discrete spherical harmonic modes of both the experimental and simulated lattice strain pole figures, allowing the complete pole figures to be used to determine the single crystal elastic moduli. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.« less

Interplay Between Thin Film Ferroelectric Composition, Microstructure and Microwave Phase Shifter Performance

NASA Technical Reports Server (NTRS)

Mueller, Carl H.; VanKeuls, Frederick W.; Romanofsky, Robert R.; Alterovitz, Samuel A.; Miranda, Felix A.

2003-01-01

One of the keys to successfully incorporating ferroelectric films into Ku-band (12 to 18 GHz) phase shifters is to establish the composition, microstructure, and thickness required to meet the tuning needs, and tailor the film properties to meet these needs. Optimal performance is obtained when the film composition and device design are such that the device performance is limited by odd mode dielectric losses, and these losses are minimized as much as possible while still maintaining adequate tunability. The parameters required to maintain device performance will vary slightly depending on composition, but we can conclude that the best tuning-to-loss figures of merit (K-factor) are obtained when there is minimal variation between the in-plane and out-of-plane lattice parameters, and the full-width half maximum values of the BSTO (002) peaks are less than approximately 0.04 deg. We have observed that for phase shifters in which the ferroelectric crystalline quality and thickness are almost identical, higher losses are observed in films with higher BaISr ratios. The best performance was observed in phase shifters with Ba:Sr = 30:70. The superiority of this composition was attributed to several interacting factors: the B a: Sr ratio was such that the Curie temperature (180 K) was far removed from room temperature, the crystalline quality of the film was excellent, and there was virtually no difference between the inplane and out-of-plane lattice parameters of the film.

Temperature and pressure correlation for volume of gas hydrates with crystal structures sI and sII

NASA Astrophysics Data System (ADS)

Vinš, Václav; Jäger, Andreas; Hielscher, Sebastian; Span, Roland; Hrubý, Jan; Breitkopf, Cornelia

The temperature and pressure correlations for the volume of gas hydrates forming crystal structures sI and sII developed in previous study [Fluid Phase Equilib. 427 (2016) 268-281], focused on the modeling of pure gas hydrates relevant in CCS (carbon capture and storage), were revised and modified for the modeling of mixed hydrates in this study. A universal reference state at temperature of 273.15 K and pressure of 1 Pa is used in the new correlation. Coefficients for the thermal expansion together with the reference lattice parameter were simultaneously correlated to both the temperature data and the pressure data for the lattice parameter. A two-stage Levenberg Marquardt algorithm was employed for the parameter optimization. The pressure dependence described in terms of the bulk modulus remained unchanged compared to the original study. A constant value for the bulk modulus B0 = 10 GPa was employed for all selected hydrate formers. The new correlation is in good agreement with the experimental data over wide temperature and pressure ranges from 0 K to 293 K and from 0 to 2000 MPa, respectively. Compared to the original correlation used for the modeling of pure gas hydrates the new correlation provides significantly better agreement with the experimental data for sI hydrates. The results of the new correlation are comparable to the results of the old correlation in case of sII hydrates. In addition, the new correlation is suitable for modeling of mixed hydrates.

The Effect of Wettability Heterogeneity on Relative Permeability of Two-Phase Flow in Porous Media: A Lattice Boltzmann Study

DOE PAGES

Zhao, Jianlin; Kang, Qinjun; Yao, Jun; ...

2018-02-27

Relative permeability is a critical parameter characterizing multiphase flow in porous media and it is strongly dependent on the wettability. In many situations, the porous media are nonuniformly wet. In this study, to investigate the effect of wettability heterogeneity on relative permeability of two-phase flow in porous media, a multi-relaxation-time color-gradient lattice Boltzmann model is adopted to simulate oil/water two-phase flow in porous media with different oil-wet solid fractions. For the water phase, when the water saturation is high, the relative permeability of water increases with the increase of oil-wet solid fraction under a constant water saturation. However, as themore » water saturation decreases to an intermediate value (about 0.4–0.7), the relative permeability of water in fractionally wet porous media could be lower than that in purely water-wet porous media, meaning additional flow resistance exists in the fractionally wet porous media. For the oil phase, similar phenomenon is observed. This phenomenon is mainly caused by the wettability-related microscale fluid distribution. According to both our simulation results and theoretical analysis, it is found that the relative permeability of two-phase flow in porous media is strongly related to three parameters: the fluid saturation, the specific interfacial length of fluid, and the fluid tortuosity in the flow direction. Lastly, the relationship between the relative permeability and these parameters under different capillary numbers is explored in this paper.« less

Theoretical Study of Electronic Structure and Thermoelectric Properties of Doped CuAlO2

NASA Astrophysics Data System (ADS)

Poopanya, P.; Yangthaisong, A.; Rattanapun, C.; Wichainchai, A.

2011-05-01

The doping level dependence of thermoelectric properties of delafossite CuAlO2 has been investigated in the constant scattering time ( τ) approximation, starting from the first principles of electronic structure. In particular, the lattice parameters and the energy band structure were calculated using the total energy plane-wave pseudopotential method. It was found that the lattice parameters of CuAlO2 are a = 2.802 Å and c = 16.704 Å, and the internal parameter is u = 0.1097. CuAlO2 has an indirect band gap of 2.17 eV and a direct gap of 3.31 eV. The calculated energy band structures were then used to calculate the electrical transport coefficients of CuAlO2. By considering the effects of doping level and temperature, it was found that the Seebeck coefficient S( T) increases with increasing acceptor doping ( A d) level. The values of S( T) in our experiments correspond to an A d level at 0.262 eV, which is identified as the Fermi level of CuAlO2. Based on our experimental Seebeck coefficient and the electrical conductivity, the constant relaxation time is estimated to be 1 × 10-16 s. The power factor is large for a low A d level and increases with temperature. It is suggested that delafossite CuAlO2 can be considered as a promising thermoelectric oxide material at high doping and high temperature.

The Effect of Wettability Heterogeneity on Relative Permeability of Two-Phase Flow in Porous Media: A Lattice Boltzmann Study

NASA Astrophysics Data System (ADS)

Zhao, Jianlin; Kang, Qinjun; Yao, Jun; Viswanathan, Hari; Pawar, Rajesh; Zhang, Lei; Sun, Hai

2018-02-01

Relative permeability is a critical parameter characterizing multiphase flow in porous media and it is strongly dependent on the wettability. In many situations, the porous media are nonuniformly wet. To investigate the effect of wettability heterogeneity on relative permeability of two-phase flow in porous media, a multi-relaxation-time color-gradient lattice Boltzmann model is adopted to simulate oil/water two-phase flow in porous media with different oil-wet solid fractions. For the water phase, when the water saturation is high, the relative permeability of water increases with the increase of oil-wet solid fraction under a constant water saturation. However, as the water saturation decreases to an intermediate value (about 0.4-0.7), the relative permeability of water in fractionally wet porous media could be lower than that in purely water-wet porous media, meaning additional flow resistance exists in the fractionally wet porous media. For the oil phase, similar phenomenon is observed. This phenomenon is mainly caused by the wettability-related microscale fluid distribution. According to both our simulation results and theoretical analysis, it is found that the relative permeability of two-phase flow in porous media is strongly related to three parameters: the fluid saturation, the specific interfacial length of fluid, and the fluid tortuosity in the flow direction. The relationship between the relative permeability and these parameters under different capillary numbers is explored in this paper.

The Effect of Wettability Heterogeneity on Relative Permeability of Two-Phase Flow in Porous Media: A Lattice Boltzmann Study

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

Zhao, Jianlin; Kang, Qinjun; Yao, Jun

Relative permeability is a critical parameter characterizing multiphase flow in porous media and it is strongly dependent on the wettability. In many situations, the porous media are nonuniformly wet. In this study, to investigate the effect of wettability heterogeneity on relative permeability of two-phase flow in porous media, a multi-relaxation-time color-gradient lattice Boltzmann model is adopted to simulate oil/water two-phase flow in porous media with different oil-wet solid fractions. For the water phase, when the water saturation is high, the relative permeability of water increases with the increase of oil-wet solid fraction under a constant water saturation. However, as themore » water saturation decreases to an intermediate value (about 0.4–0.7), the relative permeability of water in fractionally wet porous media could be lower than that in purely water-wet porous media, meaning additional flow resistance exists in the fractionally wet porous media. For the oil phase, similar phenomenon is observed. This phenomenon is mainly caused by the wettability-related microscale fluid distribution. According to both our simulation results and theoretical analysis, it is found that the relative permeability of two-phase flow in porous media is strongly related to three parameters: the fluid saturation, the specific interfacial length of fluid, and the fluid tortuosity in the flow direction. Lastly, the relationship between the relative permeability and these parameters under different capillary numbers is explored in this paper.« less

Nanoscale measurements of phosphorous-induced lattice expansion in nanosecond laser annealed germanium

NASA Astrophysics Data System (ADS)

Boninelli, S.; Milazzo, R.; Carles, R.; Houdellier, F.; Duffy, R.; Huet, K.; La Magna, A.; Napolitani, E.; Cristiano, F.

2018-05-01

Laser Thermal Annealing (LTA) at various energy densities was used to recrystallize and activate amorphized germanium doped with phosphorous by ion implantation. The structural modifications induced during the recrystallization and the related dopant diffusion were first investigated. After LTA at low energy densities, the P electrical activation was poor while the dopant distribution was mainly localized in the polycrystalline Ge resulting from the anneal. Conversely, full dopant activation (up to 1 × 1020 cm-3) in a perfectly recrystallized material was observed after annealing at higher energy densities. Measurements of lattice parameters performed on the fully activated structures show that P doping results in a lattice expansion, with a perpendicular lattice strain per atom βPs = +0.7 ± 0.1 Å3. This clearly indicates that, despite the small atomic radius of P compared to Ge, the "electronic contribution" to the lattice parameter modification (due to the increased hydrostatic deformation potential in the conduction band of P doped Ge) is larger than the "size mismatch contribution" associated with the atomic radii. Such behavior, predicted by theory, is observed experimentally for the first time, thanks to the high sensitivity of the measurement techniques used in this work.

Exact results for the star lattice chiral spin liquid

NASA Astrophysics Data System (ADS)

Kells, G.; Mehta, D.; Slingerland, J. K.; Vala, J.

2010-03-01

We examine the star lattice Kitaev model whose ground state is a chiral spin liquid. We fermionize the model such that the fermionic vacua are toric-code states on an effective Kagome lattice. This implies that the Abelian phase of the system is inherited from the fermionic vacua and that time-reversal symmetry is spontaneously broken at the level of the vacuum. In terms of these fermions we derive the Bloch-matrix Hamiltonians for the vortex-free sector and its time-reversed counterpart and illuminate the relationships between the sectors. The phase diagram for the model is shown to be a sphere in the space of coupling parameters around the triangles of the lattices. The Abelian phase lies inside the sphere and the critical boundary between topologically distinct Abelian and non-Abelian phases lies on the surface. Outside the sphere the system is generically gapped except in the planes where the coupling parameters between the vertices on triangles are zero. These cases correspond to bipartite lattice structures and the dispersion relations are similar to that of the original Kitaev honeycomb model. In a further analysis we demonstrate the threefold non-Abelian ground-state degeneracy on a torus by explicit calculation.

Application of the anisotropic phase-field crystal model to investigate the lattice systems of different anisotropic parameters and orientations

NASA Astrophysics Data System (ADS)

Kundin, Julia; Ajmal Choudhary, Muhammad

2017-07-01

In this article, we present the recent advances in the development of the anisotropic phase-field crystal (APFC) model. These advances are important in basic researches for multiferroic and thermoelectric materials with anisotropic crystal lattices and in thin-film applications. We start by providing a general description of the model derived in our previous studies based on the crystal symmetry and the microscopic dynamical density functional theory for anisotropic interactions and show that there exist only two possible degrees of freedom for the anisotropic lattices which are described by two independent parameters. New findings concerning the applications of the APFC model for the estimation of the elastic modules of anisotropic systems including sheared and stretched lattices as well as for the investigation of the heterogeneous thin film growth are described. The simulation results demonstrate the strong dependency of the misfit dislocation formation during the film growth on the anisotropy and reveal the asymmetric behavior in the cases of positive and negative misfits. We also present the development of the amplitude representation for the full APFC model of two orientation variants and show the relationship between the wave vectors and the base angles of the anisotropic lattices.

Lattice parameters and electronic structure of BeMgZnO quaternary solid solutions: Experiment and theory

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

Toporkov, M.; Avrutin, V.; Morkoç, H.

2016-03-07

Be{sub x}Mg{sub y}Zn{sub 1−x−y}O semiconductor solid solutions are attractive for UV optoelectronics and electronic devices owing to their wide bandgap and capability of lattice-matching to ZnO. In this work, a combined experimental and theoretical study of lattice parameters, bandgaps, and underlying electronic properties, such as changes in band edge wavefunctions in Be{sub x}Mg{sub y}Zn{sub 1−x−y}O thin films, is carried out. Theoretical ab initio calculations predicting structural and electronic properties for the whole compositional range of materials are compared with experimental measurements from samples grown by plasma assisted molecular beam epitaxy on (0001) sapphire substrates. The measured a and c latticemore » parameters for the quaternary alloys Be{sub x}Mg{sub y}Zn{sub 1−x} with x = 0−0.19 and y = 0–0.52 are within 1%–2% of those calculated using generalized gradient approximation to the density functional theory. Additionally, composition independent ternary BeZnO and MgZnO bowing parameters were determined for a and c lattice parameters and the bandgap. The electronic properties were calculated using exchange tuned Heyd-Scuseria-Ernzerhof hybrid functional. The measured optical bandgaps of the quaternary alloys are in good agreement with those predicted by the theory. Strong localization of band edge wavefunctions near oxygen atoms for BeMgZnO alloy in comparison to the bulk ZnO is consistent with large Be-related bandgap bowing of BeZnO and BeMgZnO (6.94 eV). The results in aggregate show that precise control over lattice parameters by tuning the quaternary composition would allow strain control in Be{sub x}Mg{sub y}Zn{sub 1−x−y}O/ZnO heterostructures with possibility to achieve both compressive and tensile strain, where the latter supports formation of two-dimensional electron gas at the interface.« less

Near-integrable behaviour in a family of discretized rotations

NASA Astrophysics Data System (ADS)

Reeve-Black, Heather; Vivaldi, Franco

2013-05-01

We consider a one-parameter family of invertible maps of a two-dimensional lattice, obtained by discretizing the space of planar rotations. We let the angle of rotation approach π/2, and show that the limit of vanishing discretization is described by an integrable piecewise-smooth Hamiltonian flow, whereby the plane foliates into families of invariant polygons with an increasing number of sides. Considered as perturbations of the flow, the lattice maps assume a different character, described in terms of strip maps, a variant of those found in outer billiards of polygons. The perturbation introduces phenomena reminiscent of the Kolmogorov-Arnold-Moser scenario: a positive fraction of the unperturbed curves survives. We prove this for symmetric orbits, under a condition that allows us to obtain explicit values for their density, the latter being a rational number typically less than 1. This result allows us to conclude that the infimum of the density of all surviving curves—symmetric or not—is bounded away from zero.

Synthesis of ZnSnO{sub 3} nanostructure by sol gel method

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

Para, Touseef Ahmad; Reshi, Hilal Ahmad; Shelke, Vilas, E-mail: drshelke@gmail.com

2016-05-23

Zinc Stannate (ZST) with composition ZnSnO{sub 3} is known for high electron mobility, optical, piezoelectric and charge storage properties. ZST crystalizes in different lattice structures, which allows a wide range of tunablity. We demonstrate successful synthesis of ZnSnO{sub 3} nanomaterial by sol-gel method. ZnSnO{sub 3} nanomaterials were calcined and sintered at different temperatures. Powder X-ray diffraction confirmed the single phase of the nanomaterial with rhombohedral R-3 space group. The Rietveld refinement of diffraction pattern yielded lattice parameter values a=5.26Å, c=14.09Å. Raman spectroscopy revealed higher activity towards higher wavenumbers. Raman shift around 530cm{sup −1} was found to be highly structure dependent,more » most probably due to anharmonic atomic vibrations in ZnO{sub 6}/SnO{sub 6} octahedra around center of mass. Sharp Peak around 650cm{sup −1} is characteristic of ZnSnO{sub 3} molecule.« less

Adaptive matching of the iota ring linear optics for space charge compensation

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

Romanov, A.; Bruhwiler, D. L.; Cook, N.

Many present and future accelerators must operate with high intensity beams when distortions induced by space charge forces are among major limiting factors. Betatron tune depression of above approximately 0.1 per cell leads to significant distortions of linear optics. Many aspects of machine operation depend on proper relations between lattice functions and phase advances, and can be i proved with proper treatment of space charge effects. We implement an adaptive algorithm for linear lattice re matching with full account of space charge in the linear approximation for the case of Fermilab’s IOTA ring. The method is based on a searchmore » for initial second moments that give closed solution and, at the same predefined set of goals for emittances, beta functions, dispersions and phase advances at and between points of interest. Iterative singular value decomposition based technique is used to search for optimum by varying wide array of model parameters« less

Near transferable phenomenological n-body potentials for noble metals

NASA Astrophysics Data System (ADS)

Pontikis, Vassilis; Baldinozzi, Gianguido; Luneville, Laurence; Simeone, David

2017-09-01

We present a semi-empirical model of cohesion in noble metals with suitable parameters reproducing a selected set of experimental properties of perfect and defective lattices in noble metals. It consists of two short-range, n-body terms accounting respectively for attractive and repulsive interactions, the former deriving from the second moment approximation of the tight-binding scheme and the latter from the gas approximation of the kinetic energy of electrons. The stability of the face centred cubic versus the hexagonal compact stacking is obtained via a long-range, pairwise function of customary use with ionic pseudo-potentials. Lattice dynamics, molecular statics, molecular dynamics and nudged elastic band calculations show that, unlike previous potentials, this cohesion model reproduces and predicts quite accurately thermodynamic properties in noble metals. In particular, computed surface energies, largely underestimated by existing empirical cohesion models, compare favourably with measured values, whereas predicted unstable stacking-fault energy profiles fit almost perfectly ab initio evaluations from the literature. All together the results suggest that this semi-empirical model is nearly transferable.

Near transferable phenomenological n-body potentials for noble metals.

PubMed

Pontikis, Vassilis; Baldinozzi, Gianguido; Luneville, Laurence; Simeone, David

2017-09-06

We present a semi-empirical model of cohesion in noble metals with suitable parameters reproducing a selected set of experimental properties of perfect and defective lattices in noble metals. It consists of two short-range, n-body terms accounting respectively for attractive and repulsive interactions, the former deriving from the second moment approximation of the tight-binding scheme and the latter from the gas approximation of the kinetic energy of electrons. The stability of the face centred cubic versus the hexagonal compact stacking is obtained via a long-range, pairwise function of customary use with ionic pseudo-potentials. Lattice dynamics, molecular statics, molecular dynamics and nudged elastic band calculations show that, unlike previous potentials, this cohesion model reproduces and predicts quite accurately thermodynamic properties in noble metals. In particular, computed surface energies, largely underestimated by existing empirical cohesion models, compare favourably with measured values, whereas predicted unstable stacking-fault energy profiles fit almost perfectly ab initio evaluations from the literature. All together the results suggest that this semi-empirical model is nearly transferable.

Crystal structure refinement of ReSi1.75 with an ordered arrangement of silicon vacancies

NASA Astrophysics Data System (ADS)

Harada, Shunta; Hoshikawa, Hiroaki; Kuwabara, Kosuke; Tanaka, Katsushi; Okunishi, Eiji; Inui, Haruyuki

2011-08-01

The crystal structure and microstructure of ReSi1.75 were investigated by synchrotron X-ray diffraction combined with scanning transmission electron microscopy. ReSi1.75 contains an ordered arrangement of vacancies in Si sites in the underlying tetragonal C11b lattice of the MoSi2-type and the crystal structure is monoclinic with the space group Cm. Atomic positions of Si atoms near vacancies are considerably displaced from the corresponding positions in the parent C11b structure, and they exhibit anomalously large local thermal vibration accompanied by large values of atomic displacement parameter. There are four differently-oriented domains with two of them being related to each other by the 90° rotation about the c-axis of the underlying C11b lattice and the other two being their respective twins. The habit planes for domain boundaries observed experimentally are consistent with those predicted with ferroelastic theory.

Freeze-out conditions in heavy ion collisions from QCD thermodynamics.

PubMed

Bazavov, A; Ding, H-T; Hegde, P; Kaczmarek, O; Karsch, F; Laermann, E; Mukherjee, Swagato; Petreczky, P; Schmidt, C; Smith, D; Soeldner, W; Wagner, M

2012-11-09

We present a determination of freeze-out conditions in heavy ion collisions based on ratios of cumulants of net electric charge fluctuations. These ratios can reliably be calculated in lattice QCD for a wide range of chemical potential values by using a next-to-leading order Taylor series expansion around the limit of vanishing baryon, electric charge and strangeness chemical potentials. From a computation of up to fourth order cumulants and charge correlations we first determine the strangeness and electric charge chemical potentials that characterize freeze-out conditions in a heavy ion collision and confirm that in the temperature range 150 MeV ≤ T ≤ 170 MeV the hadron resonance gas model provides good approximations for these parameters that agree with QCD calculations on the 5%-15% level. We then show that a comparison of lattice QCD results for ratios of up to third order cumulants of electric charge fluctuations with experimental results allows us to extract the freeze-out baryon chemical potential and the freeze-out temperature.

Role of biaxial strain and microscopic ordering for structural and electronic properties of InxGa1 -xN

NASA Astrophysics Data System (ADS)

Cui, Ying; Lee, Sangheon; Freysoldt, Christoph; Neugebauer, Jörg

2015-08-01

The structural and electronic properties of InxGa1 -xN alloys are studied as a function of c -plane biaxial strain and In ordering by density functional theory with the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional. A nonlinear variation of the c lattice parameter with In content is observed in biaxial strain and should be taken into account when deducing In content from interplanar distances. From compressive to tensile strain, the character of the top valence-band state changes, leading to a nonlinear variation of the band gap in InxGa1 -xN . Interestingly, the well-known bowing of the InxGa1 -xN band gap is largely removed for alloys grown strictly coherently on GaN, while the actual values for band gaps at x <0.33 are hardly affected by strain. Ordering plays a minor role for lattice constants but may induce changes of the band gap up to 0.15 eV.

Polyakov loop and the hadron resonance gas model.

PubMed

Megías, E; Arriola, E Ruiz; Salcedo, L L

2012-10-12

The Polyakov loop has been used repeatedly as an order parameter in the deconfinement phase transition in QCD. We argue that, in the confined phase, its expectation value can be represented in terms of hadronic states, similarly to the hadron resonance gas model for the pressure. Specifically, L(T)≈1/2[∑(α)g(α)e(-Δ(α)/T), where g(α) are the degeneracies and Δ(α) are the masses of hadrons with exactly one heavy quark (the mass of the heavy quark itself being subtracted). We show that this approximate sum rule gives a fair description of available lattice data with N(f)=2+1 for temperatures in the range 150 MeV

Automated combinatorial method for fast and robust prediction of lattice thermal conductivity

NASA Astrophysics Data System (ADS)

Plata, Jose J.; Nath, Pinku; Usanmaz, Demet; Toher, Cormac; Fornari, Marco; Buongiorno Nardelli, Marco; Curtarolo, Stefano

The lack of computationally inexpensive and accurate ab-initio based methodologies to predict lattice thermal conductivity, κl, without computing the anharmonic force constants or performing time-consuming ab-initio molecular dynamics, is one of the obstacles preventing the accelerated discovery of new high or low thermal conductivity materials. The Slack equation is the best alternative to other more expensive methodologies but is highly dependent on two variables: the acoustic Debye temperature, θa, and the Grüneisen parameter, γ. Furthermore, different definitions can be used for these two quantities depending on the model or approximation. Here, we present a combinatorial approach based on the quasi-harmonic approximation to elucidate which definitions of both variables produce the best predictions of κl. A set of 42 compounds was used to test accuracy and robustness of all possible combinations. This approach is ideal for obtaining more accurate values than fast screening models based on the Debye model, while being significantly less expensive than methodologies that solve the Boltzmann transport equation.

Structural and magnetic properties of morphotropic phase boundary involved Tb 1-xGd xFe 2 compounds

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

Murtaza, Adil; Yang, Sen; Zhou, Chao

2016-09-01

In the present paper, structural, magnetic and magnetostrictive properties of Tb 1-xGd xFe 2 (0 <= x <= 1.0) were studied. Synchrotron x-ray diffraction (XRD) results show the non-cubic symmetry of Tb 1-xGd xFe 2 at room temperature and composition-induced crystallographic phase transition from rhombohedral phase to tetragonal phase. The Gd concentration dependent lattice parameters, lattice distortion and change of easy magnetic direction were detected by synchrotron XRD. With the Gd concentration increases, Curie temperature Tc increases while room temperature magnetization and magnetostriction coefficient lambda(111) and the anisotropy of TbFe 2 decrease. The decrease in spontaneous magnetostriction coefficient lambda(111) withmore » increasing Gd substitution can be understood on the basis of the single-ion model; the corresponding decrease of magnetostriction for Tb 1-xGd xFe 2, and the large magnetostriction value occurs on the Tb-rich side, are ascribed to decrease of lambda(111)« less

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.

Interaction-induced effects on Bose-Hubbard parameters

NASA Astrophysics Data System (ADS)

Kremer, Mark; Sachdeva, Rashi; Benseny, Albert; Busch, Thomas

2017-12-01

We study the effects of repulsive on-site interactions on the broadening of the localized Wannier functions used for calculating the parameters to describe ultracold atoms in optical lattices. For this, we replace the common single-particle Wannier functions, which do not contain any information about the interactions, by two-particle Wannier functions obtained from an exact solution which takes the interactions into account. We then use these interaction-dependent basis functions to calculate the Bose-Hubbard model parameters, showing that they are substantially different both at low and high lattice depths from the ones calculated using single-particle Wannier functions. Our results suggest that density effects are not negligible for many parameter ranges and need to be taken into account in metrology experiments.

Energy for the interface system of (Nb, Mo)C/γ-Fe

NASA Astrophysics Data System (ADS)

Zhou, Yanyuan; Wang, Zhenqiang; Zhao, Jiaying; Leng, Zhe; Niu, Zhongyi; Guo, Chunhuan; Zhang, Zhengyan; Yang, Zhigang; Yao, Chunfa; Jiang, Fengchun

2017-08-01

The interfacial energies of MC/γ-Fe and formation energies of MC carbides have been investigated using first-principles calculations based on density functional theory (DFT). Results show that the replacement of Nb by Mo in the NbC lattice is unfavorable with respect to the formation energy. However, it reduces the lattice parameter of MC and decreases the σ_{{chemical}} (interfacial chemical energy) of MC/γ-Fe, thus favoring the formation of complex (Nb, Mo)C carbide. The substitution of Nb by Mo at the interface of MC/γ-Fe system promotes the hybridizations of Mo-1NNFe and C-1NNFe (or 2NNFe) (the first or second nearest neighboring Fe atoms), which leads to a decrease in σ_{{chemical}}. The influence of bond energy is estimated using the discrete lattice plane/nearest neighbor broken bond (DLP/NNBB) model. It is found that the reduced σ_{{chemical}} is attributed to the much smaller value of e_{{{{Fe-C}}}} - e_{{{{Mo-C}}}} (the difference between Fe-C and Mo-C interactions) compared to e_{{{{Fe-C}}}} - e_{{{{Nb-C}}}} (the difference between Fe-C and Nb-C interactions). The results obtained from the analysis of the precipitates in Nb- and Nb-Mo-bearing steels are in a good agreement with the calculations.

K →π matrix elements of the chromomagnetic operator on the lattice

NASA Astrophysics Data System (ADS)

Constantinou, M.; Costa, M.; Frezzotti, R.; Lubicz, V.; Martinelli, G.; Meloni, D.; Panagopoulos, H.; Simula, S.; ETM Collaboration

2018-04-01

We present the results of the first lattice QCD calculation of the K →π matrix elements of the chromomagnetic operator OCM=g s ¯ σμ νGμ νd , which appears in the effective Hamiltonian describing Δ S =1 transitions in and beyond the standard model. Having dimension five, the chromomagnetic operator is characterized by a rich pattern of mixing with operators of equal and lower dimensionality. The multiplicative renormalization factor as well as the mixing coefficients with the operators of equal dimension have been computed at one loop in perturbation theory. The power divergent coefficients controlling the mixing with operators of lower dimension have been determined nonperturbatively, by imposing suitable subtraction conditions. The numerical simulations have been carried out using the gauge field configurations produced by the European Twisted Mass Collaboration with Nf=2 +1 +1 dynamical quarks at three values of the lattice spacing. Our result for the B parameter of the chromomagnetic operator at the physical pion and kaon point is BCMOK π=0.273 (69 ) , while in the SU(3) chiral limit we obtain BCMO=0.076 (23 ) . Our findings are significantly smaller than the model-dependent estimate BCMO˜1 - 4 , currently used in phenomenological analyses, and improve the uncertainty on this important phenomenological quantity.

Viscoinertial regime of immersed granular flows

NASA Astrophysics Data System (ADS)

Amarsid, L.; Delenne, J.-Y.; Mutabaruka, P.; Monerie, Y.; Perales, F.; Radjai, F.

2017-07-01

By means of extensive coupled molecular dynamics-lattice Boltzmann simulations, accounting for grain dynamics and subparticle resolution of the fluid phase, we analyze steady inertial granular flows sheared by a viscous fluid. We show that, for a broad range of system parameters (shear rate, confining stress, fluid viscosity, and relative fluid-grain density), the frictional strength and packing fraction can be described by a modified inertial number incorporating the fluid effect. In a dual viscous description, the effective viscosity diverges as the inverse square of the difference between the packing fraction and its jamming value, as observed in experiments. We also find that the fabric and force anisotropies extracted from the contact network are well described by the modified inertial number, thus providing clear evidence for the role of these key structural parameters in dense suspensions.

Spatiotemporal chaos in mixed linear-nonlinear two-dimensional coupled logistic map lattice

NASA Astrophysics Data System (ADS)

Zhang, Ying-Qian; He, Yi; Wang, Xing-Yuan

2018-01-01

We investigate a new spatiotemporal dynamics with mixing degrees of nonlinear chaotic maps for spatial coupling connections based on 2DCML. Here, the coupling methods are including with linear neighborhood coupling and the nonlinear chaotic map coupling of lattices, and the former 2DCML system is only a special case in the proposed system. In this paper the criteria such Kolmogorov-Sinai entropy density and universality, bifurcation diagrams, space-amplitude and snapshot pattern diagrams are provided in order to investigate the chaotic behaviors of the proposed system. Furthermore, we also investigate the parameter ranges of the proposed system which holds those features in comparisons with those of the 2DCML system and the MLNCML system. Theoretical analysis and computer simulation indicate that the proposed system contains features such as the higher percentage of lattices in chaotic behaviors for most of parameters, less periodic windows in bifurcation diagrams and the larger range of parameters for chaotic behaviors, which is more suitable for cryptography.

Anomalous anisotropic compression behavior of superconducting CrAs under high pressure

PubMed Central

Yu, Zhenhai; Wu, Wei; Hu, Qingyang; Zhao, Jinggeng; Li, Chunyu; Yang, Ke; Cheng, Jinguang; Luo, Jianlin; Wang, Lin; Mao, Ho-kwang

2015-01-01

CrAs was observed to possess the bulk superconductivity under high-pressure conditions. To understand the superconducting mechanism and explore the correlation between the structure and superconductivity, the high-pressure structural evolution of CrAs was investigated using the angle-dispersive X-ray diffraction (XRD) method. The structure of CrAs remains stable up to 1.8 GPa, whereas the lattice parameters exhibit anomalous compression behaviors. With increasing pressure, the lattice parameters a and c both demonstrate a nonmonotonic change, and the lattice parameter b undergoes a rapid contraction at ∼0.18−0.35 GPa, which suggests that a pressure-induced isostructural phase transition occurs in CrAs. Above the phase transition pressure, the axial compressibilities of CrAs present remarkable anisotropy. A schematic band model was used to address the anomalous compression behavior of CrAs. The present results shed light on the structural and related electronic responses to high pressure, which play a key role toward understanding the superconductivity of CrAs. PMID:26627230

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.

Mean field study of a propagation-turnover lattice model for the dynamics of histone marking

NASA Astrophysics Data System (ADS)

Yao, Fan; Li, FangTing; Li, TieJun

2017-02-01

We present a mean field study of a propagation-turnover lattice model, which was proposed by Hodges and Crabtree [Proc. Nat. Acad. Sci. 109, 13296 (2012)] for understanding how posttranslational histone marks modulate gene expression in mammalian cells. The kinetics of the lattice model consists of nucleation, propagation and turnover mechanisms, and exhibits second-order phase transition for the histone marking domain. We showed rigorously that the dynamics essentially depends on a non-dimensional parameter κ = k +/ k -, the ratio between the propagation and turnover rates, which has been observed in the simulations. We then studied the lowest order mean field approximation, and observed the phase transition with an analytically obtained critical parameter. The boundary layer analysis was utilized to investigate the structure of the decay profile of the mark density. We also studied the higher order mean field approximation to achieve sharper estimate of the critical transition parameter and more detailed features. The comparison between the simulation and theoretical results shows the validity of our theory.

Quantitative Characterization of the Nanoscale Local Lattice Strain Induced by Sr Dopants in La1.92Sr0.08CuO4

NASA Astrophysics Data System (ADS)

Lin, J. Q.; Liu, X.; Blackburn, E.; Wakimoto, S.; Ding, H.; Islam, Z.; Sinha, S. K.

2018-05-01

The nanometer scale lattice deformation brought about by the dopants in the high temperature superconducting cuprate La2 -xSrx CuO4 (x =0.08 ) was investigated by measuring the associated x-ray diffuse scattering around multiple Bragg peaks. A characteristic diffuse scattering pattern was observed, which can be well described by continuum elastic theory. With the fitted dipole force parameters, the acoustic-type lattice deformation pattern was reconstructed and found to be of similar size to lattice thermal vibration at 7 K. Our results address the long-term concern of dopant introduced local lattice inhomogeneity, and show that the associated nanometer scale lattice deformation is marginal and cannot, alone, be responsible for the patched variation in the spectral gaps observed with scanning tunneling microscopy in the cuprates.

Fermionic Symmetry-Protected Topological Phase in a Two-Dimensional Hubbard Model

DOE PAGES

Chen, Cheng-Chien; Muechler, Lukas; Car, Roberto; ...

2016-08-25

We study the two-dimensional (2D) Hubbard model using exact diagonalization for spin-1/2 fermions on the triangular and honeycomb lattices decorated with a single hexagon per site. In certain parameter ranges, the Hubbard model maps to a quantum compass model on those lattices. On the triangular lattice, the compass model exhibits collinear stripe antiferromagnetism, implying d-density wave charge order in the original Hubbard model. On the honeycomb lattice, the compass model has a unique, quantum disordered ground state that transforms nontrivially under lattice reflection. The ground state of the Hubbard model on the decorated honeycomb lattice is thus a 2D fermionicmore » symmetry-protected topological phase. This state—protected by time-reversal and reflection symmetries—cannot be connected adiabatically to a free-fermion topological phase.« less

Hamiltonian Effective Field Theory Study of the N^{*}(1535) Resonance in Lattice QCD.

PubMed

Liu, Zhan-Wei; Kamleh, Waseem; Leinweber, Derek B; Stokes, Finn M; Thomas, Anthony W; Wu, Jia-Jun

2016-02-26

Drawing on experimental data for baryon resonances, Hamiltonian effective field theory (HEFT) is used to predict the positions of the finite-volume energy levels to be observed in lattice QCD simulations of the lowest-lying J^{P}=1/2^{-} nucleon excitation. In the initial analysis, the phenomenological parameters of the Hamiltonian model are constrained by experiment and the finite-volume eigenstate energies are a prediction of the model. The agreement between HEFT predictions and lattice QCD results obtained on volumes with spatial lengths of 2 and 3 fm is excellent. These lattice results also admit a more conventional analysis where the low-energy coefficients are constrained by lattice QCD results, enabling a determination of resonance properties from lattice QCD itself. Finally, the role and importance of various components of the Hamiltonian model are examined.

Analysis of Advanced Thermoelectric Materials and Their Functional Limits

NASA Technical Reports Server (NTRS)

Kim, Hyun Jung

2015-01-01

The world's demand for energy is increasing dramatically, but the best energy conversion systems operate at approximately 30% efficiency. One way to decrease energy loss is in the recovery of waste heat using thermoelectric (TE) generators. A TE generator is device that generates electricity by exploiting heat flow across a thermal gradient. The efficiency of a TE material for power generation and cooling is determined by the dimensionless Figure of Merit (ZT): ZT = S(exp. 2)sigmaT/?: where S is the Seebeck coefficient, sigma is the electrical conductivity, T is the absolute temperature, and ? is the thermal conductivity. The parameters are not physically independent, but intrinsically coupled since they are a function of the transport properties of electrons. Traditional research on TE materials has focused on synthesizing bulk semiconductor-type materials that have low thermal conductivity and high electrical conductivity affording ZT values of 1. The optimization of the s/? ratio is difficult to achieve using current material formats, as these material constants are complementary. Recent areas of research are focusing on using nanostructural artifacts that introduce specific dislocations and boundary conditions that scatter the phonons. This disrupts the physical link between thermal (phonon) and electrical (electron) transport. The result is that ? is decreased without decreasing s. These material formats give ZT values of up to 2 which represent approximately 18% energy gain from waste heat recovery. The next challenge in developing the next generation of TE materials with superior performance is to tailor the interconnected thermoelectric physical parameters of the material system. In order to approach this problem, the fundamental physics of each parameter S, sigma, and ? need to be physically understood in their context of electron/phonon interaction for the construction of new high ZT thermoelectric devices. Is it possible to overcome the physical limit imposed by of the effect of phonon lattice oscillation and energetic electrons towards thermal conductivity? Is the Seebeck coefficient, based on the difference in voltage over temperature gradient ( deltaV/deltaT), an intrinsic parameter of each material? All these parameters were manipulated using nano-bridge and twin-lattice structural concepts at the NASA Langley Research Center. This talk will review the current trend of TE research to optimize the ZT and discuss about new approaches on increasing ZT within functional limits of each parameter.

Nucleon-nucleon scattering parameters in the limit of SU(3) flavor symmetry

NASA Astrophysics Data System (ADS)

Beane, S. R.; Chang, E.; Cohen, S. D.; Detmold, W.; Junnarkar, P.; Lin, H. W.; Luu, T. C.; Orginos, K.; Parreño, A.; Savage, M. J.; Walker-Loud, A.

2013-08-01

The scattering lengths and effective ranges that describe low-energy nucleon-nucleon scattering are calculated in the limit of SU(3)-flavor symmetry at the physical strange-quark mass with lattice quantum chromodynamics. The calculations are performed with an isotropic clover discretization of the quark action in three volumes with spatial extents of L˜3.4fm, 4.5fm, and 6.7fm, and with a lattice spacing of b˜0.145fm. With determinations of the energies of the two-nucleon systems (both of which contain bound states at these up and down quark masses) at rest and moving in the lattice volume, Lüscher's method is used to determine the low-energy phase shifts in each channel, from which the scattering length and effective range are obtained. The scattering parameters, in the 1S0 channel are found to be mπa(1S0)=9.50-0.69+0.78-0.80+1.10 and mπr(1S0)=4.61-0.31+0.29-0.26+0.24, and in the 3S1 channel are mπa(3S1)=7.45-0.53+0.57-0.49+0.71 and mπr(3S1)=3.71-0.31+0.28-0.35+0.28. These values are consistent with the two-nucleon system exhibiting Wigner's supermultiplet symmetry, which becomes exact in the limit of large Nc. In both spin channels, the phase shifts change sign at higher momentum, near the start of the t-channel cut, indicating that the nuclear interactions have a repulsive core even at the SU(3)-symmetric point.

Ab initio and shell model studies of structural, thermoelastic and vibrational properties of SnO2 under pressure

NASA Astrophysics Data System (ADS)

Casali, R. A.; Lasave, J.; Caravaca, M. A.; Koval, S.; Ponce, C. A.; Migoni, R. L.

2013-04-01

The pressure dependences of the structural, thermoelastic and vibrational properties of SnO2 in its rutile phase are studied, as well as the pressure-induced transition to a CaCl2-type phase. These studies have been performed by means of ab initio (AI) density functional theory calculations using the localized basis code SIESTA. The results are employed to develop a shell model (SM) for application in future studies of nanostructured SnO2. A good agreement of the SM results for the pressure dependences of the above properties with the ones obtained from present and previous AI calculations as well as from experiments is achieved. The transition is characterized by a rotation of the Sn-centered oxygen octahedra around the tetragonal axis through the Sn. This rotation breaks the tetragonal symmetry of the lattice and an orthorhombic distortion appears above the critical pressure Pc. A zone-center phonon of B1g symmetry in the rutile phase involves such rotation and softens on approaching Pc. It becomes an Ag mode which stabilizes with increasing pressure in the CaCl2 phase. This behavior, together with the softening of the shear modulus (C11-C12)/2 related to the orthorhombic distortion, allows a precise determination of a value for Pc. An additional determination is provided by the splitting of the basal plane lattice parameters. Both the AI and the experimentally observed softening of the B1g mode are incomplete, indicating a small discontinuity at the transition. However, all results show continuous changes in volume and lattice parameters, indicating a second-order transition. All these results indicate that there should be sufficient confidence for the future employment of the shell model.

C-point and V-point singularity lattice formation and index sign conversion methods

NASA Astrophysics Data System (ADS)

Kumar Pal, Sushanta; Ruchi; Senthilkumaran, P.

2017-06-01

The generic singularities in an ellipse field are C-points namely stars, lemons and monstars in a polarization distribution with C-point indices (-1/2), (+1/2) and (+1/2) respectively. Similar to C-point singularities, there are V-point singularities that occur in a vector field and are characterized by Poincare-Hopf index of integer values. In this paper we show that the superposition of three homogenously polarized beams in different linear states leads to the formation of polarization singularity lattice. Three point sources at the focal plane of the lens are used to create three interfering plane waves. A radial/azimuthal polarization converter (S-wave plate) placed near the focal plane modulates the polarization states of the three beams. The interference pattern is found to host C-points and V-points in a hexagonal lattice. The C-points occur at intensity maxima and V-points occur at intensity minima. Modulating the state of polarization (SOP) of three plane waves from radial to azimuthal does not essentially change the nature of polarization singularity lattice as the Poincare-Hopf index for both radial and azimuthal polarization distributions is (+1). Hence a transformation from a star to a lemon is not trivial, as such a transformation requires not a single SOP change, but a change in whole spatial SOP distribution. Further there is no change in the lattice structure and the C- and V-points appear at locations where they were present earlier. Hence to convert an interlacing star and V-point lattice into an interlacing lemon and V-point lattice, the interferometer requires modification. We show for the first time a method to change the polarity of C-point and V-point indices. This means that lemons can be converted into stars and stars can be converted into lemons. Similarly the positive V-point can be converted to negative V-point and vice versa. The intensity distribution in all these lattices is invariant as the SOPs of the three beams are changed in an orderly fashion. It shows degeneracy as long as the SOPs of the three beams are drawn from polarization distributions that have Poincare-Hopf index of same magnitude. Various topological aspects of these lattices are presented with the help of Stokes field S12, which is constructed using generalized Stokes parameters of a fully polarized light. We envisage that such polarization lattice structure may lead to novel concept of structured polarization illumination methods in super resolution microscopy.

On certain families of rational functions arising in dynamics

NASA Technical Reports Server (NTRS)

Byrnes, C. I.

1979-01-01

It is noted that linear systems, depending on parameters, can occur in diverse situations including families of rational solutions to the Korteweg-de Vries equation or to the finite Toda lattice. The inverse scattering method used by Moser (1975) to obtain canonical coordinates for the finite homogeneous Toda lattice can be used for the synthesis of RC networks. It is concluded that the multivariable RC setting is ideal for the analysis of the periodic Toda lattice.

Non-Abelian vortex lattices

NASA Astrophysics Data System (ADS)

Tallarita, Gianni; Peterson, Adam

2018-04-01

We perform a numerical study of the phase diagram of the model proposed in [M. Shifman, Phys. Rev. D 87, 025025 (2013)., 10.1103/PhysRevD.87.025025], which is a simple model containing non-Abelian vortices. As per the case of Abrikosov vortices, we map out a region of parameter space in which the system prefers the formation of vortices in ordered lattice structures. These are generalizations of Abrikosov vortex lattices with extra orientational moduli in the vortex cores. At sufficiently large lattice spacing the low energy theory is described by a sum of C P (1 ) theories, each located on a vortex site. As the lattice spacing becomes smaller, when the self-interaction of the orientational field becomes relevant, only an overall rotation in internal space survives.

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.

Phase separation and large deviations of lattice active matter

NASA Astrophysics Data System (ADS)

Whitelam, Stephen; Klymko, Katherine; Mandal, Dibyendu

2018-04-01

Off-lattice active Brownian particles form clusters and undergo phase separation even in the absence of attractions or velocity-alignment mechanisms. Arguments that explain this phenomenon appeal only to the ability of particles to move persistently in a direction that fluctuates, but existing lattice models of hard particles that account for this behavior do not exhibit phase separation. Here we present a lattice model of active matter that exhibits motility-induced phase separation in the absence of velocity alignment. Using direct and rare-event sampling of dynamical trajectories, we show that clustering and phase separation are accompanied by pronounced fluctuations of static and dynamic order parameters. This model provides a complement to off-lattice models for the study of motility-induced phase separation.

Validity of Vegard’s rule for Al1-xInxN (0.08  <  x  <  0.28) thin films grown on GaN templates

NASA Astrophysics Data System (ADS)

Magalhães, S.; Franco, N.; Watson, I. M.; Martin, R. W.; O'Donnell, K. P.; Schenk, H. P. D.; Tang, F.; Sadler, T. C.; Kappers, M. J.; Oliver, R. A.; Monteiro, T.; Martin, T. L.; Bagot, P. A. J.; Moody, M. P.; Alves, E.; Lorenz, K.

2017-05-01

In this work, comparative x-ray diffraction (XRD) and Rutherford backscattering spectrometry (RBS) measurements allow a comprehensive characterization of Al1-xInxN thin films grown on GaN. Within the limits of experimental accuracy, and in the compositional range 0.08  <  x  <  0.28, the lattice parameters of the alloys generally obey Vegard’s rule, varying linearly with the InN fraction. Results are also consistent with the small deviation from linear behaviour suggested by Darakchieva et al (2008 Appl. Phys. Lett. 93 261908). However, unintentional incorporation of Ga, revealed by atom probe tomography (APT) at levels below the detection limit for RBS, may also affect the lattice parameters. Furthermore, in certain samples the compositions determined by XRD and RBS differ significantly. This fact, which was interpreted in earlier publications as an indication of a deviation from Vegard’s rule, may rather be ascribed to the influence of defects or impurities on the lattice parameters of the alloy. The wide-ranging set of Al1-xInxN films studied allowed furthermore a detailed investigation of the composition leading to lattice-matching of Al1-xInxN/GaN bilayers.

Bulk modulus and its pressure derivative of YBa2Cu3O7-x

NASA Astrophysics Data System (ADS)

Cankurtaran, M.; Saunders, G. A.; Willis, J. R.; Al-Kheffaji, A.; Almond, D. P.

1989-02-01

Pressure dependences of the ultrasonic wave velocities in polycrystalline YBa2Cu3O7-x are reported. Porosity effects are taken into account using wave-scattering theory in a porous medium. The bulk modulus B0 at atmospheric pressure for the nonporous matrix is 65 GPa, much smaller than B(P) obtained at high pressures from lattice-parameter measurements. This discrepancy accrues from the large value of (∂B/∂P). The comparatively small B0 and large (∂B/∂P) are due to vacant anion sites in this defect perovskite.

Elastic properties of fcc Fe-Mn-X (X = Cr, Co, Ni, Cu) alloys studied by the combinatorial thin film approach and ab initio calculations.

PubMed

Reeh, S; Kasprzak, M; Klusmann, C D; Stalf, F; Music, D; Ekholm, M; Abrikosov, I A; Schneider, J M

2013-06-19

The elastic properties of fcc Fe-Mn-X (X = Cr, Co, Ni, Cu) alloys with additions of up to 8 at.% X were studied by combinatorial thin film growth and characterization and by ab initio calculations using the disordered local moments (DLM) approach. The lattice parameter and Young's modulus values change only marginally with X. The calculations and experiments are in good agreement. We demonstrate that the elastic properties of transition metal alloyed Fe-Mn can be predicted by the DLM model.

Charge-regulation phase transition on surface lattices of titratable sites adjacent to electrolyte solutions: An analog of the Ising antiferromagnet in a magnetic field

PubMed Central

Shore, Joel D.; Thurston, George M.

2018-01-01

We report a charge-patterning phase transition on two-dimensional square lattices of titratable sites, here regarded as protonation sites, placed in a low-dielectric medium just below the planar interface between this medium and a salt solution. We calculate the work-of-charging matrix of the lattice with use of a linear Debye-Hückel model, as input to a grand-canonical partition function for the distribution of occupancy patterns. For a large range of parameter values, this model exhibits an approximate inverse cubic power-law decrease of the voltage produced by an individual charge, as a function of its in-lattice separation from neighboring titratable sites. Thus, the charge coupling voltage biases the local probabilities of proton binding as a function of the occupancy of sites for many neighbors beyond the nearest ones. We find that even in the presence of these longer-range interactions, the site couplings give rise to a phase transition in which the site occupancies exhibit an alternating, checkerboard pattern that is an analog of antiferromagnetic ordering. The overall strength W of this canonical charge coupling voltage, per unit charge, is a function of the Debye length, the charge depth, the Bjerrum length, and the dielectric coefficients of the medium and the solvent. The alternating occupancy transition occurs above a curve of thermodynamic critical points in the (pH-pK,W) plane, the curve representing a charge-regulation analog of variation of the Néel temperature of an Ising antiferromagnet as a function of an applied, uniform magnetic field. The analog of a uniform magnetic field in the antiferromagnet problem is a combination of pH-pK and W, and 1/W is the analog of the temperature in the antiferromagnet problem. We use Monte Carlo simulations to study the occupancy patterns of the titratable sites, including interactions out to the 37th nearest-neighbor category (a distance of 74 lattice constants), first validating simulations through comparison with exact and approximate results for the nearest-neighbor case. We then use the simulations to map the charge-patterning phase boundary in the (pH-pK,W) plane. The physical parameters that determine W provide a framework for identifying and designing real surfaces that could exhibit charge-patterning phase transitions. PMID:26764648

Charge-regulation phase transition on surface lattices of titratable sites adjacent to electrolyte solutions: An analog of the Ising antiferromagnet in a magnetic field.

PubMed

Shore, Joel D; Thurston, George M

2015-12-01

We report a charge-patterning phase transition on two-dimensional square lattices of titratable sites, here regarded as protonation sites, placed in a low-dielectric medium just below the planar interface between this medium and a salt solution. We calculate the work-of-charging matrix of the lattice with use of a linear Debye-Hückel model, as input to a grand-canonical partition function for the distribution of occupancy patterns. For a large range of parameter values, this model exhibits an approximate inverse cubic power-law decrease of the voltage produced by an individual charge, as a function of its in-lattice separation from neighboring titratable sites. Thus, the charge coupling voltage biases the local probabilities of proton binding as a function of the occupancy of sites for many neighbors beyond the nearest ones. We find that even in the presence of these longer-range interactions, the site couplings give rise to a phase transition in which the site occupancies exhibit an alternating, checkerboard pattern that is an analog of antiferromagnetic ordering. The overall strength W of this canonical charge coupling voltage, per unit charge, is a function of the Debye length, the charge depth, the Bjerrum length, and the dielectric coefficients of the medium and the solvent. The alternating occupancy transition occurs above a curve of thermodynamic critical points in the (pH-pK,W) plane, the curve representing a charge-regulation analog of variation of the Néel temperature of an Ising antiferromagnet as a function of an applied, uniform magnetic field. The analog of a uniform magnetic field in the antiferromagnet problem is a combination of pH-pK and W, and 1/W is the analog of the temperature in the antiferromagnet problem. We use Monte Carlo simulations to study the occupancy patterns of the titratable sites, including interactions out to the 37th nearest-neighbor category (a distance of √74 lattice constants), first validating simulations through comparison with exact and approximate results for the nearest-neighbor case. We then use the simulations to map the charge-patterning phase boundary in the (pH-pK,W) plane. The physical parameters that determine W provide a framework for identifying and designing real surfaces that could exhibit charge-patterning phase transitions.

Charge-regulation phase transition on surface lattices of titratable sites adjacent to electrolyte solutions: An analog of the Ising antiferromagnet in a magnetic field

NASA Astrophysics Data System (ADS)

Shore, Joel D.; Thurston, George M.

2015-12-01

We report a charge-patterning phase transition on two-dimensional square lattices of titratable sites, here regarded as protonation sites, placed in a low-dielectric medium just below the planar interface between this medium and a salt solution. We calculate the work-of-charging matrix of the lattice with use of a linear Debye-Hückel model, as input to a grand-canonical partition function for the distribution of occupancy patterns. For a large range of parameter values, this model exhibits an approximate inverse cubic power-law decrease of the voltage produced by an individual charge, as a function of its in-lattice separation from neighboring titratable sites. Thus, the charge coupling voltage biases the local probabilities of proton binding as a function of the occupancy of sites for many neighbors beyond the nearest ones. We find that even in the presence of these longer-range interactions, the site couplings give rise to a phase transition in which the site occupancies exhibit an alternating, checkerboard pattern that is an analog of antiferromagnetic ordering. The overall strength W of this canonical charge coupling voltage, per unit charge, is a function of the Debye length, the charge depth, the Bjerrum length, and the dielectric coefficients of the medium and the solvent. The alternating occupancy transition occurs above a curve of thermodynamic critical points in the (p H-p K ,W ) plane, the curve representing a charge-regulation analog of variation of the Néel temperature of an Ising antiferromagnet as a function of an applied, uniform magnetic field. The analog of a uniform magnetic field in the antiferromagnet problem is a combination of p H-p K and W , and 1 /W is the analog of the temperature in the antiferromagnet problem. We use Monte Carlo simulations to study the occupancy patterns of the titratable sites, including interactions out to the 37th nearest-neighbor category (a distance of √{74 } lattice constants), first validating simulations through comparison with exact and approximate results for the nearest-neighbor case. We then use the simulations to map the charge-patterning phase boundary in the (p H-p K ,W ) plane. The physical parameters that determine W provide a framework for identifying and designing real surfaces that could exhibit charge-patterning phase transitions.

Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations

DOE PAGES

Zhou, Fei; Nielson, Weston; Xia, Yi; ...

2014-10-27

First-principles prediction of lattice thermal conductivity K L of strongly anharmonic crystals is a long-standing challenge in solid state physics. Using recent advances in information science, we propose a systematic and rigorous approach to this problem, compressive sensing lattice dynamics (CSLD). Compressive sensing is used to select the physically important terms in the lattice dynamics model and determine their values in one shot. Non-intuitively, high accuracy is achieved when the model is trained on first-principles forces in quasi-random atomic configurations. The method is demonstrated for Si, NaCl, and Cu 12Sb 4S 13, an earth-abundant thermoelectric with strong phononphonon interactions thatmore » limit the room-temperature K L to values near the amorphous limit.« less

Interdependence of spin structure, anion height and electronic structure of BaFe{sub 2}As{sub 2}

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

Sen, Smritijit, E-mail: smritijit.sen@gmail.com; Ghosh, Haranath, E-mail: hng@rrcat.gov.in; Homi Bhabha National Institute, Anushaktinagar, Mumbai, 400094

2016-05-06

Superconducting as well as other electronic properties of Fe-based superconductors are quite sensitive to the structural parameters specially, on anion height which is intimately related to z{sub As}, the fractional z co-ordinate of As atom. Due to presence of strong magnetic fluctuation in these Fe-based superconductors, optimized structural parameters (lattice parameters a, b, c) including z{sub As} using density functional theory (DFT) under generalized gradient approximation (GGA) does not match experimental values accurately. In this work, we show that the optimized value of z{sub As} is strongly influenced by the spin structures in the orthorhombic phase of BaFe{sub 2}As{sub 2}more » system. We take all possible spin structures for the orthorhombic BaFe{sub 2}As{sub 2} system and then optimize z{sub As}. Using these optimized structures we calculate electronic structures like density of states, band structures etc., for each spin configurations. From these studies we show that the electronic structure, orbital order which is responsible for structural as well as related to nematic transition, are significantly influenced by the spin structures.« less

Progress in lattice gauge theory

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

Creutz, M.

1983-01-01

These lectures first provide an overview of the current status of lattice gauge theory calculations. They then review some technical points on group integration, gauge fixing, and order parameters. Various Monte Carlo algorithms are discussed. Finally, alternatives to the Wilson action are considered in the context of universality for the continuum limit. 41 references.

Dynamics of a quasiparticle in the α-T₃ model: Role of pseudospin polarization and transverse magnetic field on zitterbewegung.

PubMed

Biswas, Tutul; Ghosh, Tarun Kanti

2018-01-09

We consider the $\\alpha$-$T_3$ model which provides a smooth crossover between the honeycomb lattice with pseudospin $1/2$ and the dice lattice with pseudospin $1$ through the variation of a parameter $\\alpha$. We study the dynamics of a wave packet representing a quasiparticle in the $\\alpha$-T$_3$ model with zero and finite transverse magnetic field. For zero field, it is shown that the wave packet undergoes a transient $zitterbewegung$ (ZB). Various features of ZB depending on the initial pseudospin polarization of the wave packet have been revealed. For an intermediate value of the parameter $\\alpha$ i.e. for $0<\\alpha<1$ the resulting ZB consists of two distinct frequencies when the wave packet was located initially in $rim$ site. However, the wave packet exhibits single frequency ZB for $\\alpha=0$ and $\\alpha=1$. It is also unveiled that the frequency of ZB corresponding to $\\alpha=1$ gets exactly half of that corresponding to the $\\alpha=0$ case. On the other hand, when the initial wave packet was in $hub$ site, the ZB consists of only one frequency for all values of $\\alpha$. Using stationary phase approximation we find analytical expression of velocity average which can be used to extract the associated timescale over which the transient nature of ZB persists. On the contrary the wave packet undergoes permanent ZB in presence of a transverse magnetic field. Due to the presence of large number of Landau energy levels the oscillations in ZB appear to be much more complicated. The oscillation pattern depends significantly on the initial pseudospin polarization of the wave packet. Furthermore, it is revealed that the number of the frequency components involved in ZB depends on the parameter $\\alpha$. © 2018 IOP Publishing Ltd.

Interpretation of ESR results for some semimagnetic semiconductor alloys

NASA Astrophysics Data System (ADS)

Woolley, J. C.; Chehab, S. F.; Donofrio, T.; Manhas, S.; Manoogian, A.; Lamarche, G.

1987-03-01

Previously reported values of the ESR linewidth variation with temperature for the alloys (i) Cd xZn yMn zSe (ii) Cd xZn yMn zTe and (iii) Cd 1- zMn zTe 1- ySe y have been analyzed in terms of the relation, δ H = Γ exp (- T/ T0) + B{1 - exp(- T/ T0)}(1-θ/ T), where the first term is attributed to spatial inhomogeneity effects and the second to paramagnetic behaviour. Values of the parameters, Γ, T0 and B have been determined as a function of composition in each alloy system. The parameter T0, which measures the potential barrier separating two neighbouring ground states of the disordered spin system, is found to satisfy the relation T0 = (α + β f) z, where f = y/( x + y) for (i) and (ii) and f = y for (iii). β is positive for (i) and (ii) and negative for (iii), consistent with previous suggestions of Kremer and Furdyna, and may be correlated with the exchange constants Jsp-d discussed by Hass et al. The parameter Γ, which measures the width of the distribution of the local field seen by manganese ions in the lattice, is found to satisfy the relation Γ = Dz2(1 - z), where D appears to be characteristic of the crystal structure. The parameter B which measures the linewidth δ H at high temperatures due to paramagnetic effects is found to vary as B = B0 + γ z and the values of the coefficient γ appear to be related to the exchange parameters of the materials.

Deterministic composite nanophotonic lattices in large area for broadband applications

NASA Astrophysics Data System (ADS)

Xavier, Jolly; Probst, Jürgen; Becker, Christiane

2016-12-01

Exotic manipulation of the flow of photons in nanoengineered materials with an aperiodic distribution of nanostructures plays a key role in efficiency-enhanced broadband photonic and plasmonic technologies for spectrally tailorable integrated biosensing, nanostructured thin film solarcells, white light emitting diodes, novel plasmonic ensembles etc. Through a generic deterministic nanotechnological route here we show subwavelength-scale silicon (Si) nanostructures on nanoimprinted glass substrate in large area (4 cm2) with advanced functional features of aperiodic composite nanophotonic lattices. These nanophotonic aperiodic lattices have easily tailorable supercell tiles with well-defined and discrete lattice basis elements and they show rich Fourier spectra. The presented nanophotonic lattices are designed functionally akin to two-dimensional aperiodic composite lattices with unconventional flexibility- comprising periodic photonic crystals and/or in-plane photonic quasicrystals as pattern design subsystems. The fabricated composite lattice-structured Si nanostructures are comparatively analyzed with a range of nanophotonic structures with conventional lattice geometries of periodic, disordered random as well as in-plane quasicrystalline photonic lattices with comparable lattice parameters. As a proof of concept of compatibility with advanced bottom-up liquid phase crystallized (LPC) Si thin film fabrication, the experimental structural analysis is further extended to double-side-textured deterministic aperiodic lattice-structured 10 μm thick large area LPC Si film on nanoimprinted substrates.

Deterministic composite nanophotonic lattices in large area for broadband applications

PubMed Central

Xavier, Jolly; Probst, Jürgen; Becker, Christiane

2016-01-01

Exotic manipulation of the flow of photons in nanoengineered materials with an aperiodic distribution of nanostructures plays a key role in efficiency-enhanced broadband photonic and plasmonic technologies for spectrally tailorable integrated biosensing, nanostructured thin film solarcells, white light emitting diodes, novel plasmonic ensembles etc. Through a generic deterministic nanotechnological route here we show subwavelength-scale silicon (Si) nanostructures on nanoimprinted glass substrate in large area (4 cm2) with advanced functional features of aperiodic composite nanophotonic lattices. These nanophotonic aperiodic lattices have easily tailorable supercell tiles with well-defined and discrete lattice basis elements and they show rich Fourier spectra. The presented nanophotonic lattices are designed functionally akin to two-dimensional aperiodic composite lattices with unconventional flexibility- comprising periodic photonic crystals and/or in-plane photonic quasicrystals as pattern design subsystems. The fabricated composite lattice-structured Si nanostructures are comparatively analyzed with a range of nanophotonic structures with conventional lattice geometries of periodic, disordered random as well as in-plane quasicrystalline photonic lattices with comparable lattice parameters. As a proof of concept of compatibility with advanced bottom-up liquid phase crystallized (LPC) Si thin film fabrication, the experimental structural analysis is further extended to double-side-textured deterministic aperiodic lattice-structured 10 μm thick large area LPC Si film on nanoimprinted substrates. PMID:27941869

Understanding cooperative behavior in structurally disordered populations

NASA Astrophysics Data System (ADS)

Xu, C.; Zhang, W.; Du, P.; Choi, C. W.; Hui, P. M.

2016-06-01

The effects of an inhomogeneous competing environment on the extent of cooperation are studied within the context of a site-diluted evolutionary snowdrift game on a square lattice, with the occupied sites representing the players, both numerically and analytically. The frequency of cooperation ℱ C generally shows a non-monotonic dependence on the fraction of occupied sites ρ, for different values of the payoff parameter r. Slightly diluting a lattice leads to a lower cooperation for small and high values of r. For a range of r, however, dilution leads to an enhanced cooperation. An analytic treatment is developed for ℱC I + ℱC II, with ℱC I emphasizing the importance of the small clusters of players especially for ℱC II from the other players is shown to be inadequate. A local configuration approximation (LCA) that treats the local competing configurations as the variables and amounts to include spatial correlation up to the neighborhood of a player's neighbors is developed. Results of ℱ C ( ρ) and the number of different local configurations from LCA are in good agreement with simulation results. A transparent physical picture of the dynamics stemming from LCA is also presented. The theoretical approach provides a framework that can be readily applied to competing agent-based models in structurally ordered and disordered populations.

K→(ππ)(I=2) decay amplitude from lattice QCD.

PubMed

Blum, T; Boyle, P A; Christ, N H; Garron, N; Goode, E; Izubuchi, T; Jung, C; Kelly, C; Lehner, C; Lightman, M; Liu, Q; Lytle, A T; Mawhinney, R D; Sachrajda, C T; Soni, A; Sturm, C

2012-04-06

We report on the first realistic ab initio calculation of a hadronic weak decay, that of the amplitude A(2) for a kaon to decay into two π mesons with isospin 2. We find ReA(2)=(1.436±0.063(stat)±0.258(syst))10(-8) GeV in good agreement with the experimental result and for the hitherto unknown imaginary part we find ImA(2)=-(6.83±0.51(stat)±1.30(syst))10(-13) GeV. Moreover combining our result for ImA(2) with experimental values of ReA(2), ReA(0), and ε'/ε, we obtain the following value for the unknown ratio ImA(0)/ReA(0) within the standard model: ImA(0)/ReA(0)=-1.63(19)(stat)(20(syst)×10(-4). One consequence of these results is that the contribution from ImA(2) to the direct CP violation parameter ε' (the so-called Electroweak Penguin contribution) is Re(ε'/ε)(EWP)=-(6.52±0.49(stat)±1.24(syst))×10(-4). We explain why this calculation of A(2) represents a major milestone for lattice QCD and discuss the exciting prospects for a full quantitative understanding of CP violation in kaon decays. © 2012 American Physical Society

Leading isospin-breaking corrections to pion, kaon, and charmed-meson masses with twisted-mass fermions

NASA Astrophysics Data System (ADS)

Giusti, D.; Lubicz, V.; Tarantino, C.; Martinelli, G.; Sanfilippo, F.; Simula, S.; Tantalo, N.; RM123 Collaboration

2017-06-01

We present a lattice computation of the isospin-breaking corrections to pseudoscalar meson masses using the gauge configurations produced by the European Twisted Mass Collaboration with Nf=2 +1 +1 dynamical quarks at three values of the lattice spacing (a ≃0.062 , 0.082, and 0.089 fm) with pion masses in the range Mπ≃210 - 450 MeV . The strange and charm quark masses are tuned at their physical values. We adopt the RM123 method based on the combined expansion of the path integral in powers of the d - and u -quark mass difference (m^d-m^u) and of the electromagnetic coupling αe m. Within the quenched QED approximation, which neglects the effects of the sea-quark charges, and after the extrapolations to the physical pion mass and to the continuum and infinite volume limits, we provide results for the pion, kaon, and (for the first time) charmed-meson mass splittings, for the prescription-dependent parameters ɛπ0, ɛγ(M S ¯ ,2 GeV ) , ɛK0(M S ¯ ,2 GeV ) , related to the violations of the Dashen's theorem, and for the light quark mass difference (m^ d-m^ u)(M S ¯ ,2 GeV ) .

K → ( π π ) I = 2 Decay Amplitude from Lattice QCD

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

Blum, T.; Boyle, P. A.; Christ, N. H.

2012-04-04

We report on the first realistic ab initio calculation of a hadronic weak decay, that of the amplitude A 2 for a kaon to decay into two π mesons with isospin 2. We find ReA 2=(1.436±0.063 stat±0.258 syst)10 -8 GeV in good agreement with the experimental result and for the hitherto unknown imaginary part we find ImA 2=-(6.83±0.51 stat±1.30 syst)10 -13 GeV. Moreover combining our result for ImA 2 with experimental values of ReA 2, ReA0, and ϵ'/ϵ, we obtain the following value for the unknown ratio ImA 0/ReA 0 within the standard model: ImA 0/ReA 0=-1.63(19) stat(20) syst×10 -4.more » One consequence of these results is that the contribution from ImA 2 to the direct CP violation parameter ϵ' (the so-called Electroweak Penguin contribution) is Re(ϵ'/ϵ)EWP=-(6.52±0.49 stat±1.24 syst)×10 -4. We explain why this calculation of A 2 represents a major milestone for lattice QCD and discuss the exciting prospects for a full quantitative understanding of CP violation in kaon decays.« less

Ab initio study of phonon dispersion and thermodynamic properties of pure and doped pyrites

NASA Astrophysics Data System (ADS)

Musari, Abolore A.; Joubert, Daniel P.; Olowofela, Joseph A.; Akinwale, Adio T.; Adebayo, Gboyega A.

2017-12-01

Pyrites (FeS2) are solid minerals that are found abundantly in Nigeria and are easy to prepare in laboratories. In this work, FeS2 is studied extensively in its pure state as well as when iron is substitutionally doped with zinc and calcium at concentrations of 0, 0.25, 0.5, 0.75 and 1. Using density functional theory, the eectronic, dynamic and thermodynamic properties were calculated. The results revealed that the lattice parameters and bulk modulus increases with increasing concentration and the obtained values are in agreement with available experimental and theoretical values. Though pyrite, when doped with zinc, obeys Vegard's law, doping with calcium revealed pronounced deviation from this law. The calculated band structures showed that FeS2 has an indirect band gap whose size decreases after introducing zinc while doping with calcium increases the band gap. The phonon dispersion of the end members FeS2 and ZnS2 indicate that the systems are dynamically stable while CaS2 is dynamically unstate. Also, the thermodynamic properties of the pure and doped pyrites were calculated and the ranges of temperature at which the lattice and electronic degrees of freedom contribute to the specific heat capacity are presented.

Electron spin relaxation governed by Raman processes both for Cu2+ ions and carbonate radicals in KHCO3 crystals: EPR and electron spin echo studies

NASA Astrophysics Data System (ADS)

Hoffmann, Stanislaw K.; Goslar, Janina; Lijewski, Stefan

2012-08-01

EPR studies of Cu2+ and two free radicals formed by γ-radiation were performed for KHCO3 single crystal at room temperature. From the rotational EPR results we concluded that Cu2+ is chelated by two carbonate molecules in a square planar configuration with spin-Hamiltonian parameters g|| = 2.2349 and A|| = 18.2 mT. Free radicals were identified as neutral HOCOrad with unpaired electron localized on the carbon atom and a radical anion CO3·- with unpaired electron localized on two oxygen atoms. The hyperfine splitting of the EPR lines by an interaction with a single hydrogen atom of HOCOrad was observed with isotropic coupling constants ao = 0.31 mT. Two differently oriented radical sites were identified in the crystal unit cell. Electron spin-lattice relaxation measured by electron spin echo methods shows that both Cu2+ and free radicals relax via two-phonon Raman processes with almost the same relaxation rate. The temperature dependence of the relaxation rate 1/T1 is well described with the effective Debye temperature ΘD = 175 K obtained from a fit to the Debye-type phonon spectrum. We calculated a more realistic Debye temperature value from available elastic constant values of the crystal as ΘD = 246 K. This ΘD-value and the Debye phonon spectrum approximation give a much worse fit to the experimental results. Possible contributions from a local mode or an optical mode are considered and it is suggested that the real phonon spectrum should be used for the relaxation data interpretation. It is unusual that free radicals in KHCO3 relax similarly to the well localized Cu2+ ions, which suggests a small destruction of the host crystal lattice by the ionizing irradiation allowing well coupling between radical and lattice dynamics.

Compositional Effects on Nickel-Base Superalloy Single Crystal Microstructures

NASA Technical Reports Server (NTRS)

MacKay, Rebecca A.; Gabb, Timothy P.; Garg,Anita; Rogers, Richard B.; Nathal, Michael V.

2012-01-01

Fourteen nickel-base superalloy single crystals containing 0 to 5 wt% chromium (Cr), 0 to 11 wt% cobalt (Co), 6 to 12 wt% molybdenum (Mo), 0 to 4 wt% rhenium (Re), and fixed amounts of aluminum (Al) and tantalum (Ta) were examined to determine the effect of bulk composition on basic microstructural parameters, including gamma' solvus, gamma' volume fraction, volume fraction of topologically close-packed (TCP) phases, phase chemistries, and gamma - gamma'. lattice mismatch. Regression models were developed to describe the influence of bulk alloy composition on the microstructural parameters and were compared to predictions by a commercially available software tool that used computational thermodynamics. Co produced the largest change in gamma' solvus over the wide compositional range used in this study, and Mo produced the largest effect on the gamma lattice parameter and the gamma - gamma' lattice mismatch over its compositional range, although Re had a very potent influence on all microstructural parameters investigated. Changing the Cr, Co, Mo, and Re contents in the bulk alloy had a significant impact on their concentrations in the gamma matrix and, to a smaller extent, in the gamma' phase. The gamma phase chemistries exhibited strong temperature dependencies that were influenced by the gamma and gamma' volume fractions. A computational thermodynamic modeling tool significantly underpredicted gamma' solvus temperatures and grossly overpredicted the amount of TCP phase at 982 C. Furthermore, the predictions by the software tool for the gamma - gamma' lattice mismatch were typically of the wrong sign and magnitude, but predictions could be improved if TCP formation was suspended within the software program. However, the statistical regression models provided excellent estimations of the microstructural parameters based on bulk alloy composition, thereby demonstrating their usefulness.

Theory of multicolor lattice gas - A cellular automaton Poisson solver

NASA Technical Reports Server (NTRS)

Chen, H.; Matthaeus, W. H.; Klein, L. W.

1990-01-01

The present class of models for cellular automata involving a quiescent hydrodynamic lattice gas with multiple-valued passive labels termed 'colors', the lattice collisions change individual particle colors while preserving net color. The rigorous proofs of the multicolor lattice gases' essential features are rendered more tractable by an equivalent subparticle representation in which the color is represented by underlying two-state 'spins'. Schemes for the introduction of Dirichlet and Neumann boundary conditions are described, and two illustrative numerical test cases are used to verify the theory. The lattice gas model is equivalent to a Poisson equation solution.

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.

Effects of ultraviolet radiation on lattice imperfections in pyrolytic boron nitride.

NASA Technical Reports Server (NTRS)

Buckley, J. D.; Cooley, J. A.

1971-01-01

Pyrolitic boron nitride was exposed to 310 equivalent sun hours of ultraviolet radiation in a space environment simulator with the objective to evaluate its applicability as a pigment for a thermal control coating and to identify radiation damage using X-ray diffraction techniques. Lattice parameter comparisons show a definite increase in lattice imperfections in the crystal structure resulting from the ultraviolet irradiation. This sensitivity to radiation damage makes pyrolitic boron nitride unsuitable as a pigment for thermal control coating.

Nonequilibrium lattice-driven dynamics of stripes in nickelates using time-resolved x-ray scattering

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

Lee, W. S.; Kung, Y. F.; Moritz, B.

We investigate the lattice coupling to the spin and charge orders in the striped nickelate, La 1.75 Sr 0.25 NiO 4 , using time-resolved resonant x-ray scattering. Lattice-driven dynamics of both spin and charge orders are observed when the pump photon energy is tuned to that of an E u bond- stretching phonon. We present a likely scenario for the behavior of the spin and charge order parameters and its implications using a Ginzburg-Landau theory.

Effects of Microstructural Parameters on Creep of Nickel-Base Superalloy Single Crystals

NASA Technical Reports Server (NTRS)

MacKay, Rebecca A.; Gabb, Timothy P.; Nathal, Michael V.

2013-01-01

Microstructure-sensitive creep models have been developed for Ni-base superalloy single crystals. Creep rupture testing was conducted on fourteen single crystal alloys at two applied stress levels at each of two temperatures, 982 and 1093 C. The variation in creep lives among the different alloys could be explained with regression models containing relatively few microstructural parameters. At 982 C, gamma-gamma prime lattice mismatch, gamma prime volume fraction, and initial gamma prime size were statistically significant in explaining the creep rupture lives. At 1093 C, only lattice mismatch and gamma prime volume fraction were significant. These models could explain from 84 to 94 percent of the variation in creep lives, depending on test condition. Longer creep lives were associated with alloys having more negative lattice mismatch, lower gamma prime volume fractions, and finer gamma prime sizes. The gamma-gamma prime lattice mismatch exhibited the strongest influence of all the microstructural parameters at both temperatures. Although a majority of the alloys in this study were stable with respect to topologically close packed (TCP) phases, it appeared that up to approximately 2 vol% TCP phase did not affect the 1093 C creep lives under applied stresses that produced lives of approximately 200 to 300 h. In contrast, TCP phase contents of approximately 2 vol% were detrimental at lower applied stresses where creep lives were longer. A regression model was also developed for the as-heat treated initial gamma prime size; this model showed that gamma prime solvus temperature, gamma-gamma prime lattice mismatch, and bulk Re content were all statistically significant.

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.

Lattice Boltzmann simulation of antiplane shear loading of a stationary crack

NASA Astrophysics Data System (ADS)

Schlüter, Alexander; Kuhn, Charlotte; Müller, Ralf

2018-01-01

In this work, the lattice Boltzmann method is applied to study the dynamic behaviour of linear elastic solids under antiplane shear deformation. In this case, the governing set of partial differential equations reduces to a scalar wave equation for the out of plane displacement in a two dimensional domain. The lattice Boltzmann approach developed by Guangwu (J Comput Phys 161(1):61-69, 2000) in 2006 is used to solve the problem numerically. Some aspects of the scheme are highlighted, including the treatment of the boundary conditions. Subsequently, the performance of the lattice Boltzmann scheme is tested for a stationary crack problem for which an analytic solution exists. The treatment of cracks is new compared to the examples that are discussed in Guangwu's work. Furthermore, the lattice Boltzmann simulations are compared to finite element computations. Finally, the influence of the lattice Boltzmann relaxation parameter on the stability of the scheme is illustrated.

Z/sub n/ Baxter model: symmetries and the Belavin parametrization

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

Richey, M.P.; Tracy, C.A.

1986-02-01

The Z/sub n/ Baxter model is an exactly solvable lattice model in the special case of the Belavin parametrization. For this parametrization the authors calculate the partition function in an antiferromagnetic region and the order parameter in a ferromagnetic region. They find that the order parameter is expressible in terms of a modular function of level n which for n=2 is the Onsager-Yang-Baxter result. In addition they determine the symmetry group of the finite lattice partition function for the general Z/sub n/ Baxter model.

Baryon-baryon interactions and spin-flavor symmetry from lattice quantum chromodynamics

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

Wagman, Michael L.; Winter, Frank; Chang, Emmanuel

Lattice quantum chromodynamics is used to constrain the interactions of two octet baryons at the SU(3) flavor-symmetric point, with quark masses that are heavier than those in nature (equal to that of the physical strange quark mass and corresponding to a pion mass ofmore » $$\\approx 806~\\tt{MeV}$$). Specifically, the S-wave scattering phase shifts of two-baryon systems at low energies are obtained with the application of L\\"uscher's formalism, mapping the energy eigenvalues of two interacting baryons in a finite volume to the two-particle scattering amplitudes below the relevant inelastic thresholds. The values of the leading-order low-energy scattering parameters in the irreducible representations of SU(3) are consistent with an approximate SU(6) spin-flavor symmetry in the nuclear and hypernuclear forces that is predicted in the large-$$N_c$$ limit of QCD. The two distinct SU(6)-invariant interactions between two baryons are constrained at this value of the quark masses, and their values indicate an approximate accidental SU(16) symmetry. The SU(3) irreducible representations containing the $$NN~({^1}S_0)$$, $$NN~({^3}S_1)$$ and $$\\frac{1}{\\sqrt{2}}(\\Xi^0n+\\Xi^-p)~({^3}S_1)$$ channels unambiguously exhibit a single bound state, while the irreducible representation containing the $$\\Sigma^+ p~({^3}S_1)$$ channel exhibits a state that is consistent with either a bound state or a scattering state close to threshold. These results are in agreement with the previous conclusions of the NPLQCD collaboration regarding the existence of two-nucleon bound states at this value of the quark masses.« less

Baryon-baryon interactions and spin-flavor symmetry from lattice quantum chromodynamics

DOE PAGES

Wagman, Michael L.; Winter, Frank; Chang, Emmanuel; ...

2017-12-28

Lattice quantum chromodynamics is used to constrain the interactions of two octet baryons at the SU(3) flavor-symmetric point, with quark masses that are heavier than those in nature (equal to that of the physical strange quark mass and corresponding to a pion mass ofmore » $$\\approx 806~\\tt{MeV}$$). Specifically, the S-wave scattering phase shifts of two-baryon systems at low energies are obtained with the application of L\\"uscher's formalism, mapping the energy eigenvalues of two interacting baryons in a finite volume to the two-particle scattering amplitudes below the relevant inelastic thresholds. The values of the leading-order low-energy scattering parameters in the irreducible representations of SU(3) are consistent with an approximate SU(6) spin-flavor symmetry in the nuclear and hypernuclear forces that is predicted in the large-$$N_c$$ limit of QCD. The two distinct SU(6)-invariant interactions between two baryons are constrained at this value of the quark masses, and their values indicate an approximate accidental SU(16) symmetry. The SU(3) irreducible representations containing the $$NN~({^1}S_0)$$, $$NN~({^3}S_1)$$ and $$\\frac{1}{\\sqrt{2}}(\\Xi^0n+\\Xi^-p)~({^3}S_1)$$ channels unambiguously exhibit a single bound state, while the irreducible representation containing the $$\\Sigma^+ p~({^3}S_1)$$ channel exhibits a state that is consistent with either a bound state or a scattering state close to threshold. These results are in agreement with the previous conclusions of the NPLQCD collaboration regarding the existence of two-nucleon bound states at this value of the quark masses.« less

Depreciation of public goods in spatial public goods games

NASA Astrophysics Data System (ADS)

Shi, Dong-Mei; Zhuang, Yong; Li, Yu-Jian; Wang, Bing-Hong

2011-10-01

In real situations, the value of public goods will be reduced or even lost because of external factors or for intrinsic reasons. In this work, we investigate the evolution of cooperation by considering the effect of depreciation of public goods in spatial public goods games on a square lattice. It is assumed that each individual gains full advantage if the number of the cooperators nc within a group centered on that individual equals or exceeds the critical mass (CM). Otherwise, there is depreciation of the public goods, which is realized by rescaling the multiplication factor r to (nc/CM)r. It is shown that the emergence of cooperation is remarkably promoted for CM > 1 even at small values of r, and a global cooperative level is achieved at an intermediate value of CM = 4 at a small r. We further study the effect of depreciation of public goods on different topologies of a regular lattice, and find that the system always reaches global cooperation at a moderate value of CM = G - 1 regardless of whether or not there exist overlapping triangle structures on the regular lattice, where G is the group size of the associated regular lattice.

Dark soliton dynamics and interactions in continuous-wave-induced lattices.

PubMed

Tsopelas, Ilias; Kominis, Yannis; Hizanidis, Kyriakos

2007-10-01

The dynamics of dark spatial soliton beams and their interaction under the presence of a continuous wave (CW), which dynamically induces a photonic lattice, are investigated. It is shown that appropriate selection of the characteristic parameters of the CW result in controllable steering of a single soliton as well as controllable interaction between two solitons. Depending on the CW parameters, the soliton angle of propagation can be changed drastically, while two-soliton interaction can be either enhanced or reduced, suggesting a reconfigurable soliton control mechanism. Our analytical approach, based on the variational perturbation method, provides a dynamical system for the dark soliton evolution parameters. Analytical results are shown in good agreement with direct numerical simulations.

Nanoparticle Superlattice Engineering with DNA

NASA Astrophysics Data System (ADS)

Macfarlane, Robert J.; Lee, Byeongdu; Jones, Matthew R.; Harris, Nadine; Schatz, George C.; Mirkin, Chad A.

2011-10-01

A current limitation in nanoparticle superlattice engineering is that the identities of the particles being assembled often determine the structures that can be synthesized. Therefore, specific crystallographic symmetries or lattice parameters can only be achieved using specific nanoparticles as building blocks (and vice versa). We present six design rules that can be used to deliberately prepare nine distinct colloidal crystal structures, with control over lattice parameters on the 25- to 150-nanometer length scale. These design rules outline a strategy to independently adjust each of the relevant crystallographic parameters, including particle size (5 to 60 nanometers), periodicity, and interparticle distance. As such, this work represents an advance in synthesizing tailorable macroscale architectures comprising nanoscale materials in a predictable fashion.

Anisotropy and multiband superconductivity in Sr 2 RuO 4 determined by small-angle neutron scattering studies of the vortex lattice [Anisotropy and multiband superconductivity in Sr 2 RuO 4

DOE PAGES

Kuhn, S. J.; Morgenlander, W.; Louden, E. R.; ...

2017-11-14

Despite numerous studies the exact nature of the order parameter in superconducting Sr 2RuO 4 remains unresolved. We have extended previous small-angle neutron scattering studies of the vortex lattice in this material to a wider field range, higher temperatures, and with the field applied close to both the <100> and <110> basal plane directions. Measurements at high field were made possible by the use of both spin polarization and analysis to improve the signal-to-noise ratio. Rotating the field towards the basal plane causes a distortion of the square vortex lattice observed for H // <001> and also a symmetry changemore » to a distorted triangular symmetry for fields close to <100>.The vortex lattice distortion allows us to determine the intrinsic superconducting anisotropy between the c axis and the Ru-O basal plane, yielding a value of ~60 at low temperature and low to intermediate fields. This greatly exceeds the upper critical field anisotropy of ~20 at low temperature, reminiscent of Pauli limiting. Indirect evidence for Pauli paramagnetic effects on the unpaired quasiparticles in the vortex cores are observed, but a direct detection lies below the measurement sensitivity. The superconducting anisotropy is found to be independent of temperature but increases for fields > 1 T, indicating multiband superconductvity in Sr 2RuO 4. Lastly, the temperature dependence of the scattered intensity provides further support for gap nodes or deep minima in the superconducting gap.« less

Anisotropy and multiband superconductivity in Sr 2 RuO 4 determined by small-angle neutron scattering studies of the vortex lattice [Anisotropy and multiband superconductivity in Sr 2 RuO 4

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

Kuhn, S. J.; Morgenlander, W.; Louden, E. R.

Despite numerous studies the exact nature of the order parameter in superconducting Sr 2RuO 4 remains unresolved. We have extended previous small-angle neutron scattering studies of the vortex lattice in this material to a wider field range, higher temperatures, and with the field applied close to both the <100> and <110> basal plane directions. Measurements at high field were made possible by the use of both spin polarization and analysis to improve the signal-to-noise ratio. Rotating the field towards the basal plane causes a distortion of the square vortex lattice observed for H // <001> and also a symmetry changemore » to a distorted triangular symmetry for fields close to <100>.The vortex lattice distortion allows us to determine the intrinsic superconducting anisotropy between the c axis and the Ru-O basal plane, yielding a value of ~60 at low temperature and low to intermediate fields. This greatly exceeds the upper critical field anisotropy of ~20 at low temperature, reminiscent of Pauli limiting. Indirect evidence for Pauli paramagnetic effects on the unpaired quasiparticles in the vortex cores are observed, but a direct detection lies below the measurement sensitivity. The superconducting anisotropy is found to be independent of temperature but increases for fields > 1 T, indicating multiband superconductvity in Sr 2RuO 4. Lastly, the temperature dependence of the scattered intensity provides further support for gap nodes or deep minima in the superconducting gap.« less

Synergistic Strategy to Enhance the Thermoelectric Properties of CoSbS1-xSex Compounds via Solid Solution.

PubMed

Yao, Wei; Yang, Dingfeng; Yan, Yanci; Peng, Kunling; Zhan, Heng; Liu, Anping; Lu, Xu; Wang, Guoyu; Zhou, Xiaoyuan

2017-03-29

High thermal conductivity of CoSbS-based limited its own prospect application in thermoelectric energy conversion. Solid solution is an effective approach to optimize the performance of thermoelectric materials with high lattice thermal conductivity because of the enhanced phonons scattering from disorder atoms. In this paper, we have synthesized and measured the thermoelectric properties of solid solution CoSbS 1-x Se x (x = 0, 0.05, 0.10, 0.15, 0.20, 0.30) series samples. The collaborative optimization (enhancing the power factors and reducing the thermal conductivities) to add zT values were realized via substitution of S atoms with the isoelectronic Se atoms in the matrix. Meanwhile, the lowest room temperature lattice thermal conductivity in CoSbS-based materials is obtained (4.72 W m -1 K -1 ) at present. Benefiting from the results of synergistic strategy, a zT of 0.35 was achieved at 923 K for sample CoSbS 0.85 Se 0.15 , a 59% improvement as compared with that of the pristine CoSbS. Band calculation demonstrated that CoSbS 0.85 Se 0.15 present a similar band dispersion with CoSbS. The mechanism of point defect scattering for reducing the lattice thermal conductivity at room temperature, was also analyzed by the Callaway model. The contributions to decrease the room temperature lattice thermal conductivity from the mass and the strain fluctuation in the crystal are comparable. These results can also be extended to other high-efficiency thermoelectric materials with stiff bond and smaller Gruneisen parameters.

Thermal, dielectric studies on pure and amino acid ( L-glutamic acid, L-histidine, L-valine) doped KDP single crystals

NASA Astrophysics Data System (ADS)

Kumaresan, P.; Moorthy Babu, S.; Anbarasan, P. M.

2008-05-01

Amino acids ( L-glutamic acid, L-histidine, L-valine) doped potassium dihydrogen phospate crystals are grown by solution growth technique. Slow cooling as well as slow evaporation methods were employed to grow these crystals. The concentration of dopants in the mother solution was varied from 0.1 mol% to 10 mol%. The solubility data for all dopants concentration were determined. There is variation in pH value and hence, there is habit modification of the grown crystals were characterized with UV-VIS, FT-IR studies, SHG trace elements and dielectric studies reveal slight distortion of lattice parameter for the heavily doped KDP crystals. UV-Visible spectra confirm the improvement in the transparency of these crystals on doping metal ions. FT-IR spectra reveal strong absorption band between 1400 and 1600 cm -1 for metal ion doped crystals. TGA-DTA studies reveal good thermal stability. The dopants increase the hardness value of the material and it also depends on the concentration of the dopants. Amino acids doping improved the NLO properties. The detailed results on the spectral parameters, habit modifications and constant values will be presented.

Development and characterization of Mn2+-doped MgO nanoparticles by solution combustion synthesis

NASA Astrophysics Data System (ADS)

Basha, Md. Hussain; Gopal, N. O.; Rao, J. L.; Nagabhushana, H.; Nagabhushana, B. M.; Chakradhar, R. P. S.

2015-06-01

Mn doped MgO Nanoparticles have been prepared by Solution Combustion Synthesis. The synthesized sample is characterized by X-ray diffraction (XRD), Scanning Electron Microscopy (SEM) and Electron Paramagnetic Resonance (EPR). The prepared MgO:Mn (1 mol%) nano crystals appear to be of simple cubic crystalline phase with lattice parameters a = 4.218(2) Å and cell volume = 74.98 (7) Å3. SEM micrograph of powders show highly porous, many agglomerates with irregular morphology, large voids, cracks and pores. EPR spectrum of the sample at room temperature exhibit an isotropic sextet hyperfine pattern, centered at g=1.99, characteristic if Mn2+ ions with S=I=5/2.The observed g value and the hyperfine value reveal the ionic bonding between Mn2+ and its surroundings.

A lattice model for influenza spreading.

PubMed

Liccardo, Antonella; Fierro, Annalisa

2013-01-01

We construct a stochastic SIR model for influenza spreading on a D-dimensional lattice, which represents the dynamic contact network of individuals. An age distributed population is placed on the lattice and moves on it. The displacement from a site to a nearest neighbor empty site, allows individuals to change the number and identities of their contacts. The dynamics on the lattice is governed by an attractive interaction between individuals belonging to the same age-class. The parameters, which regulate the pattern dynamics, are fixed fitting the data on the age-dependent daily contact numbers, furnished by the Polymod survey. A simple SIR transmission model with a nearest neighbors interaction and some very basic adaptive mobility restrictions complete the model. The model is validated against the age-distributed Italian epidemiological data for the influenza A(H1N1) during the [Formula: see text] season, with sensible predictions for the epidemiological parameters. For an appropriate topology of the lattice, we find that, whenever the accordance between the contact patterns of the model and the Polymod data is satisfactory, there is a good agreement between the numerical and the experimental epidemiological data. This result shows how rich is the information encoded in the average contact patterns of individuals, with respect to the analysis of the epidemic spreading of an infectious disease.

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.

Location of the adsorption transition for lattice polymers

NASA Astrophysics Data System (ADS)

Madras, Neal

2017-02-01

We consider various lattice models of polymers: lattice trees, lattice animals, and self-avoiding walks. The polymer interacts with a surface (hyperplane), receiving an energy reward of β for each site in the surface. It is known that there is an adsorption transition at a critical value of β. We present a new proof of the result of Hammersley et al (1982 J. Phys. A: Math. Gen. 15 539-71) that the transition occurs at a strictly positive value of β when the surface is impenetrable, i.e. when the polymer is restricted to a half-space. In contrast, for a penetrable surface, it is an open problem to prove that the transition occurs at β =0 . We reduce this problem to proving that the fraction of N-site polymers whose span is less than N/{{log}2}N is not too small.

The Symmetry and Packing Fraction of the Body Centered Tetragonal Structure

ERIC Educational Resources Information Center

Dunlap, Richard A.

2012-01-01

It is shown that for different ratios of lattice parameters, "c/a," the body centered tetragonal structure may be view as body centered tetragonal, body centered cubic, face centered cubic or hexagonal. This illustrates that the apparent symmetry of a lattice depends on the choice of the conventional unit cell.

Lattice QCD and the unitarity triangle

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

Andreas S Kronfeld

2001-12-03

Theoretical and computational advances in lattice calculations are reviewed, with focus on examples relevant to the unitarity triangle of the CKM matrix. Recent progress in semi-leptonic form factors for B {yields} {pi}/v and B {yields} D*lv, as well as the parameter {zeta} in B{sup 0}-{bar B}{sup 0} mixing, are highlighted.

Elemental and lattice-parameter mapping of binary oxide superlattices of (LaNiO 3 ) 4 /(LaMnO 3 ) 2 at atomic resolution

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

Kwon, Ji-Hwan; Lu, Ping; Hoffman, Jason

2016-12-19

We construct the elemental distribution and lattice strain maps from the measured atomic column positions in a (LaNiO3)(4)/(LaMnO3)(2) superlattice over a large field of view. The correlation between the distribution of B-cations and the lattice parameter in the form of Vegard's law is validated using atomic resolution energy dispersive x-ray spectroscopy (EDS). The maps show negligible Mn intermixing in the LaNiO3 layer, while Ni intermixing in the LaMnO3 layer improves away from the substrate interface to 9.5 atomic% from the 8th period onwards, indicating that the superlattice interfacial sharpness is established as the distance from the substrate increases. The mapsmore » allow an observation of the compositional defects of the B-sites, which is not possible by Z-contrast alone. Thus, this study demonstrates a promising approach for atomic scale correlative study of lattice strain and composition, and a method for the calibration of atomic resolution EDS maps.« less

Spectroscopic properties of Cr3+ ions at the defect sites in cubic fluoroperovskite crystals

NASA Astrophysics Data System (ADS)

Wan-Lun, Yu; Xin-Min, Zhang; La-Xun, Yang; Bao-Qing, Zen

1994-09-01

The spin-Hamiltonian (SH) parameters for the 4A2(F) state of 3d3/3d7 ions for tetragonal and trigonal symmetries are studied as a function of the crystal-field (CF) parameters based on simultaneous diagonalization of the electrostatic, CF, and the spin-orbit-coupling Hamiltonians. The results obtained are compared to those in earlier works. The CF and SH parameters of Cr3+ ions at the A and M vacancies and at codoped Li+ sites in the cubic fluoroperovskites AMF3 are investigated by taking into account the contributions of the defects and the defect-induced lattice distortion. Suitable models are proposed for the lattice distortion, and the distortion parameters are obtained by adjusting them to fit to the observed data for the SH parameters and the energy of the first excited state.

Fatigue design of a mechanically biocompatible lattice for a proof-of-concept femoral stem.

PubMed

Arabnejad Khanoki, Sajad; Pasini, Damiano

2013-06-01

A methodology is proposed to design a spatially periodic microarchitectured material for a two-dimensional femoral implant under walking gait conditions. The material is composed of a graded lattice with controlled property distribution that minimizes concurrently bone resorption and interface failure. The periodic microstructure of the material is designed for fatigue fracture caused by cyclic loadings on the hip joint as a result of walking. The bulk material of the lattice is Ti6AL4V and its microstructure is assumed free of defects. The Soderberg diagram is used for the fatigue design under multiaxial loadings. Two cell topologies, square and Kagome, are chosen to obtain optimized property gradients for a two-dimensional implant. Asymptotic homogenization (AH) theory is used to address the multiscale mechanics of the implant as well as to capture the stress and strain distribution at both the macro and the microscale. The microstress distribution found with AH is also compared with that obtained from a detailed finite element analysis. For the maximum value of the von Mises stress, we observe a deviation of 18.6% in unit cells close to the implant boundary, where the AH assumption of spatial periodicity of the fluctuating fields ceases to hold. In the second part of the paper, the metrics of bone resorption and interface shear stress are used to benchmark the graded cellular implant with existing prostheses made of fully dense titanium implant. The results show that the amount of initial postoperative bone loss for square and Kagome lattice implants decreases, respectively, by 53.8% and 58%. In addition, the maximum shear interface failure at the distal end is significantly reduced by about 79%. A set of proof-of-concepts of planar implants have been fabricated via Electron Beam Melting (EBM) to demonstrate the manufacturability of Ti6AL4V into graded lattices with alternative cell size. Optical microscopy has been used to measure the morphological parameters of the cellular microstructure, including cell wall thickness and pore size, and compared them with the nominal values. No sign of fracture or incomplete cell walls was observed, an assessment that shows the satisfactory metallurgical bond of cell walls and the structural integrity of the implants. Copyright © 2013 Elsevier Ltd. All rights reserved.

Tuning the magnetic properties of LaCoO3 thin films by epitaxial strain

NASA Astrophysics Data System (ADS)

Fuchs, D.; Arac, E.; Pinta, C.; Schuppler, S.; Schneider, R.; v. Löhneysen, H.

2008-01-01

Ferromagnetic order can be induced in LaCoO3 (LCO) thin films by epitaxial strain. Here, we show that the magnetic properties can be “tuned” by epitaxial strain imposed on LCO thin films by the epitaxial growth on various substrate materials, i.e., (001) oriented SrLaAlO4 , LaAlO3 , SrLaGaO4 , (LaAlO3)0.3(Sr2AlTaO6)0.7 , and SrTiO3 . The lattice mismatch at room temperature of the in-plane lattice parameters between the substrate, as , and bulk LCO, ab , ranges from -1.31% to +2.63% . Single-phase, ⟨001⟩ oriented LCO thin films were grown by pulsed laser deposition on all these substrates. Due to the difference of the thermal-expansion coefficients between LCO and the substrates, the films experience an additional tensile strain of about +0.3% during the cooling process after the deposition at Ts=650°C . The film lattice parameters display an elastic behavior, i.e., an increase of the in-plane film lattice parameter with increasing as . From the ratio between the out-of-plane and in-plane strain, we obtain a Poisson ratio of ν≈1/3 . All films show a ferromagnetic transition as determined from magnetization measurements. The magnetization increases strongly with increasing tensile strain, whereas the transition temperature TC after a rapid initial rise appears to saturate at TC≈85K above a=3.86Å . The effective magnetic moment μeff in the paramagnetic state increases almost linearly as a function of the mean lattice parameter ⟨a⟩ , indicating an enhanced population of higher spin states, i.e., intermediate- or high-spin states. The experimental results are discussed in terms of a decrease of the octahedral-site rotation with increasing tensile strain.

Scaling tunable network model to reproduce the density-driven superlinear relation

NASA Astrophysics Data System (ADS)

Gao, Liang; Shan, Xiaoya; Qin, Yuhao; Yu, Senbin; Xu, Lida; Gao, Zi-You

2018-03-01

Previous works have shown the universality of allometric scaling under total and density values at the city level, but our understanding of the size effects of regions on the universality of allometric scaling remains inadequate. Here, we revisit the scaling relations between the gross domestic production (GDP) and the population based on the total and density values and first reveal that the allometric scaling under density values for different regions is universal. The scaling exponent β under the density value is in the range of (1.0, 2.0], which unexpectedly exceeds the range observed by Pan et al. [Nat. Commun. 4, 1961 (2013)]. For the wider range, we propose a network model based on a 2D lattice space with the spatial correlation factor α as a parameter. Numerical experiments prove that the generated scaling exponent β in our model is fully tunable by the spatial correlation factor α. Our model will furnish a general platform for extensive urban and regional studies.

A description of phases with induced hybridisation at finite temperatures

NASA Astrophysics Data System (ADS)

Golosov, D. I.

2018-05-01

In an extended Falicov-Kimball model, an excitonic insulator phase can be stabilised at zero temperature. With increasing temperature, the excitonic order parameter (interaction-induced hybridisation on-site, characterised by the absolute value and phase) eventually becomes disordered, which involves fluctuations of both its phase and (at higher T) its absolute value. In order to build an adequate mean field description, it is important to clarify the nature of degrees of freedom associated with the phase and absolute value of the induced hybridisation, and the corresponding phase space volume. We show that a possible description is provided by the SU(4) parametrisation on-site. In principle, this allows to describe both the lower-temperature regime where phase fluctuations destroy the long-range order, and the higher temperature crossover corresponding to a decrease of absolute value of the hybridisation relative to the fluctuations level. This picture is also expected to be relevant in other contexts, including the Kondo lattice model.

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.

Electrostatic swelling of bicontinuous cubic lipid phases.

PubMed

Tyler, Arwen I I; Barriga, Hanna M G; Parsons, Edward S; McCarthy, Nicola L C; Ces, Oscar; Law, Robert V; Seddon, John M; Brooks, Nicholas J

2015-04-28

Lipid bicontinuous cubic phases have attracted enormous interest as bio-compatible scaffolds for use in a wide range of applications including membrane protein crystallisation, drug delivery and biosensing. One of the major bottlenecks that has hindered exploitation of these structures is an inability to create targeted highly swollen bicontinuous cubic structures with large and tunable pore sizes. In contrast, cubic structures found in vivo have periodicities approaching the micron scale. We have been able to engineer and control highly swollen bicontinuous cubic phases of spacegroup Im3m containing only lipids by (a) increasing the bilayer stiffness by adding cholesterol and (b) inducing electrostatic repulsion across the water channels by addition of anionic lipids to monoolein. By controlling the composition of the ternary mixtures we have been able to achieve lattice parameters up to 470 Å, which is 5 times that observed in pure monoolein and nearly twice the size of any lipidic cubic phase reported previously. These lattice parameters significantly exceed the predicted maximum swelling for bicontinuous cubic lipid structures, which suggest that thermal fluctuations should destroy such phases for lattice parameters larger than 300 Å.

A density-functional study on the electronic and vibrational properties of layered antimony telluride.

PubMed

Stoffel, Ralf P; Deringer, Volker L; Simon, Ronnie E; Hermann, Raphaël P; Dronskowski, Richard

2015-03-04

We present a comprehensive survey of electronic and lattice-dynamical properties of crystalline antimony telluride (Sb2Te3). In a first step, the electronic structure and chemical bonding have been investigated, followed by calculations of the atomic force constants, phonon dispersion relationships and densities of states. Then, (macroscopic) physical properties of Sb2Te3 have been computed, namely, the atomic thermal displacement parameters, the Grüneisen parameter γ, the volume expansion of the lattice, and finally the bulk modulus B. We compare theoretical results from three popular and economic density-functional theory (DFT) approaches: the local density approximation (LDA), the generalized gradient approximation (GGA), and a posteriori dispersion corrections to the latter. Despite its simplicity, the LDA shows excellent performance for all properties investigated-including the Grüneisen parameter, which only the LDA is able to recover with confidence. In the absence of computationally more demanding hybrid DFT methods, the LDA seems to be a good choice for further lattice dynamical studies of Sb2Te3 and related layered telluride materials.

Lattice parameter functions of (AmyU1-y)O2-x based on XRD and XANES measurements

NASA Astrophysics Data System (ADS)

Nishi, Tsuyoshi; Nakada, Masami; Hirata, Masaru

2017-12-01

The lattice parameters of (Am0.50U0.50)O2.0, (Am0.37U0.63)O2.0, and (Am0.50U0.50)O2-x were determined by powder X-ray diffraction with Cu Kα radiation. In addition, the lattice parameter functions of (AmyU1-y)O2-x (0.00

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

NASA Astrophysics Data System (ADS)

Lumsden, Mark Douglas

1999-11-01

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

Multi-relaxation-time lattice Boltzmann modeling of the acoustic field generated by focused transducer

NASA Astrophysics Data System (ADS)

Shan, Feng; Guo, Xiasheng; Tu, Juan; Cheng, Jianchun; Zhang, Dong

The high-intensity focused ultrasound (HIFU) has become an attractive therapeutic tool for the noninvasive tumor treatment. The ultrasonic transducer is the key component in HIFU treatment to generate the HIFU energy. The dimension of focal region generated by the transducer is closely relevant to the safety of HIFU treatment. Therefore, it is essential to numerically investigate the focal region of the transducer. Although the conventional acoustic wave equations have been used successfully to describe the acoustic field, there still exist some inherent drawbacks. In this work, we presented an axisymmetric isothermal multi-relaxation-time lattice Boltzmann method (MRT-LBM) model with the Bouzidi-Firdaouss-Lallemand (BFL) boundary condition in cylindrical coordinate system. With this model, some preliminary simulations were firstly conducted to determine a reasonable value of the relaxation parameter. Then, the validity of the model was examined by comparing the results obtained with the LBM results with the Khokhlov-Zabolotskaya-Kuznetsov (KZK) equation and the Spheroidal beam equation (SBE) for the focused transducers with different aperture angles, respectively. In addition, the influences of the aperture angle on the focal region were investigated. The proposed model in this work will provide significant references for the parameter optimization of the focused transducer for applications in the HIFU treatment or other fields, and provide new insights into the conventional acoustic numerical simulations.

Lattice parameters and relative stability of α″ phase in binary titanium alloys from first-principles calculations

NASA Astrophysics Data System (ADS)

Li, Chun-Xia; Luo, Hu-Bin; Hu, Qing-Miao; Yang, Rui; Yin, Fu-Xing; Umezawa, Osamu; Vitos, Levente

2013-04-01

The crystallographic structure and stability of the α″ phase relative to the α and β phases in Ti-x M (M=Ta, Nb, V, Mo) alloys are investigated by using the first-principles exact muffin-tin orbital method in combination with the coherent potential approximation. We show that, with increasing concentration of the alloying elements, the structure of the orthorhombic-α″ phase evolutes from the hcp-α to the bcc-β phase, i.e., the lattice parameters b/a and c/a as well as the basal shuffle y decreases from those corresponding to the α phase to those of the β phase. The compositional α/α″ and α″/β phase boundaries are determined by comparing the total energies of the phases. The predicted α/α″ phase boundaries are about 10.2, 10.5, 11.5, 4.5 at% for Ti-V, Ti-Nb, Ti-Ta, and Ti-Mo, respectively, in reasonable agreement with experiments. The α″/β phase boundaries are higher than the experimental values, possibly due to the absence of temperature effect in the first-principles calculations. Analyzing the electronic density of states, we propose that the stability of the α″ phase is controlled by the compromise between the strength of the covalent and metallic bonds.

Strain localization in thin films of Bi(Fe,Mn)O 3 due to the formation of stepped Mn 4+-rich antiphase boundaries

DOE PAGES

MacLaren, I.; Sala, B.; Andersson, S. M. L.; ...

2015-10-17

Here, the atomic structure and chemistry of thin films of Bi(Fe,Mn)O 3 (BFMO) films with a target composition of Bi 2FeMnO 6 on SrTiO 3 are studied using scanning transmission electron microscopy imaging and electron energy loss spectroscopy. It is shown that Mn4+-rich antiphase boundaries are locally nucleated right at the film substrate and then form stepped structures that are approximately pyramidal in three dimensions. These have the effect of confining the material below the pyramids in a highly strained state with an out-of-plane lattice parameter close to 4.1 Å. Outside the area enclosed by the antiphase boundaries, the out-of-planemore » lattice parameter is much closer to bulk values for BFMO. This suggests that to improve the crystallographic perfection of the films whilst retaining the strain state through as much of the film as possible, ways need to be found to prevent nucleation of the antiphase boundaries. Since the antiphase boundaries seem to form from the interaction of Mn with the Ti in the substrate, one route to perform this would be to grow a thin buffer layer of pure BiFeO 3 on the SrTiO 3 substrate to minimise any Mn-Ti interactions.« less

An Open Source Simulation Model for Soil and Sediment Bioturbation

PubMed Central

Schiffers, Katja; Teal, Lorna Rachel; Travis, Justin Mark John; Solan, Martin

2011-01-01

Bioturbation is one of the most widespread forms of ecological engineering and has significant implications for the structure and functioning of ecosystems, yet our understanding of the processes involved in biotic mixing remains incomplete. One reason is that, despite their value and utility, most mathematical models currently applied to bioturbation data tend to neglect aspects of the natural complexity of bioturbation in favour of mathematical simplicity. At the same time, the abstract nature of these approaches limits the application of such models to a limited range of users. Here, we contend that a movement towards process-based modelling can improve both the representation of the mechanistic basis of bioturbation and the intuitiveness of modelling approaches. In support of this initiative, we present an open source modelling framework that explicitly simulates particle displacement and a worked example to facilitate application and further development. The framework combines the advantages of rule-based lattice models with the application of parameterisable probability density functions to generate mixing on the lattice. Model parameters can be fitted by experimental data and describe particle displacement at the spatial and temporal scales at which bioturbation data is routinely collected. By using the same model structure across species, but generating species-specific parameters, a generic understanding of species-specific bioturbation behaviour can be achieved. An application to a case study and comparison with a commonly used model attest the predictive power of the approach. PMID:22162997

An open source simulation model for soil and sediment bioturbation.

PubMed

Schiffers, Katja; Teal, Lorna Rachel; Travis, Justin Mark John; Solan, Martin

2011-01-01

Bioturbation is one of the most widespread forms of ecological engineering and has significant implications for the structure and functioning of ecosystems, yet our understanding of the processes involved in biotic mixing remains incomplete. One reason is that, despite their value and utility, most mathematical models currently applied to bioturbation data tend to neglect aspects of the natural complexity of bioturbation in favour of mathematical simplicity. At the same time, the abstract nature of these approaches limits the application of such models to a limited range of users. Here, we contend that a movement towards process-based modelling can improve both the representation of the mechanistic basis of bioturbation and the intuitiveness of modelling approaches. In support of this initiative, we present an open source modelling framework that explicitly simulates particle displacement and a worked example to facilitate application and further development. The framework combines the advantages of rule-based lattice models with the application of parameterisable probability density functions to generate mixing on the lattice. Model parameters can be fitted by experimental data and describe particle displacement at the spatial and temporal scales at which bioturbation data is routinely collected. By using the same model structure across species, but generating species-specific parameters, a generic understanding of species-specific bioturbation behaviour can be achieved. An application to a case study and comparison with a commonly used model attest the predictive power of the approach.

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.

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

Simulations to study the static polarization limit for RHIC lattice

NASA Astrophysics Data System (ADS)

Duan, Zhe; Qin, Qing

2016-01-01

A study of spin dynamics based on simulations with the Polymorphic Tracking Code (PTC) is reported, exploring the dependence of the static polarization limit on various beam parameters and lattice settings for a practical RHIC lattice. It is shown that the behavior of the static polarization limit is dominantly affected by the vertical motion, while the effect of beam-beam interaction is small. In addition, the “nonresonant beam polarization” observed and studied in the lattice-independent model is also observed in this lattice-dependent model. Therefore, this simulation study gives insights of polarization evolution at fixed beam energies, that are not available in simple spin tracking. Supported by the U.S. Department of Energy (DE-AC02-98CH10886), Hundred-Talent Program (Chinese Academy of Sciences), and National Natural Science Foundation of China (11105164)

Thermoluminescence and lattice defects in LiF

NASA Technical Reports Server (NTRS)

Stoebe, T. G.; Watanabe, S.

1975-01-01

The principal effect of thermal and optical treatments in an ionic solid is to alter the lattice defect equilibrium, including the concentration and arrangement of ion vacancies, impurities, impurity-vacancy associates, and assorted electrons and holes which may be associated with such defects. This paper examines the relationship between these defects and thermoluminescence in the case of lithium fluoride at and above room temperature. The discussion focuses on lattice defect equilibrium, thermoluminescent trapping centers, the relationship between recombination and luminescence, the supralinearity and sensitization of the dosimetry grade of LiF and activation energy parameters.

Nonequilibrium lattice-driven dynamics of stripes in nickelates using time-resolved x-ray scattering

DOE PAGES

Lee, W. S.; Kung, Y. F.; Moritz, B.; ...

2017-03-13

Here, we investigate the lattice coupling to the spin and charge orders in the striped nickelate, La 1.75 Sr 0.25 NiO 4, using time-resolved resonant x-ray scattering. Lattice-driven dynamics of both spin and charge orders are observed when the pump photon energy is tuned to that of an E u bond- stretching phonon. We present a likely scenario for the behavior of the spin and charge order parameters and its implications using a Ginzburg-Landau theory.

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.

Nonperturbative renormalization of quark bilinear operators and B{sub K} using domain wall fermions

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

Aoki, Y.; Dawson, C.; Brookhaven National Laboratory, Upton, New York 11973

2008-09-01

We present a calculation of the renormalization coefficients of the quark bilinear operators and the K-K mixing parameter B{sub K}. The coefficients relating the bare lattice operators to those in the RI/MOM scheme are computed nonperturbatively and then matched perturbatively to the MS scheme. The coefficients are calculated on the RBC/UKQCD 2+1 flavor dynamical lattice configurations. Specifically we use a 16{sup 3}x32 lattice volume, the Iwasaki gauge action at {beta}=2.13 and domain wall fermions with L{sub s}=16.

Nonequilibrium lattice-driven dynamics of stripes in nickelates using time-resolved x-ray scattering

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

Lee, W. S.; Kung, Y. F.; Moritz, B.

Here, we investigate the lattice coupling to the spin and charge orders in the striped nickelate, La 1.75 Sr 0.25 NiO 4, using time-resolved resonant x-ray scattering. Lattice-driven dynamics of both spin and charge orders are observed when the pump photon energy is tuned to that of an E u bond- stretching phonon. We present a likely scenario for the behavior of the spin and charge order parameters and its implications using a Ginzburg-Landau theory.

Spatially variant periodic structures in electromagnetics.

PubMed

Rumpf, Raymond C; Pazos, Javier J; Digaum, Jennefir L; Kuebler, Stephen M

2015-08-28

Spatial transforms are a popular technique for designing periodic structures that are macroscopically inhomogeneous. The structures are often required to be anisotropic, provide a magnetic response, and to have extreme values for the constitutive parameters in Maxwell's equations. Metamaterials and photonic crystals are capable of providing these, although sometimes only approximately. The problem still remains about how to generate the geometry of the final lattice when it is functionally graded, or spatially varied. This paper describes a simple numerical technique to spatially vary any periodic structure while minimizing deformations to the unit cells that would weaken or destroy the electromagnetic properties. New developments in this algorithm are disclosed that increase efficiency, improve the quality of the lattices and provide the ability to design aplanatic metasurfaces. The ability to spatially vary a lattice in this manner enables new design paradigms that are not possible using spatial transforms, three of which are discussed here. First, spatially variant self-collimating photonic crystals are shown to flow unguided waves around very tight bends using ordinary materials with low refractive index. Second, multi-mode waveguides in spatially variant band gap materials are shown to guide waves around bends without mixing power between the modes. Third, spatially variant anisotropic materials are shown to sculpt the near-field around electric components. This can be used to improve electromagnetic compatibility between components in close proximity. © 2015 The Author(s) Published by the Royal Society. All rights reserved.

Magnetism and phase transitions in LaCoO3

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

Belanger, David P; Durand, Alice M; Booth, C

2013-01-01

Neutron scattering and magnetometry measurements have been used to study phase transitions in LaCoO3 (LCO). For H 100 Oe, evidence for a ferromagnetic (FM) transition is observed at Tc 87 K. For 1 kOe H 60 kOe, no transition is apparent. For all H, Curie Weiss analysis shows predominantly antiferromagnetic (AFM) interactions for T > Tc, but the lack of long-range AFM order indicates magnetic frustration. We argue that the weak ferromagnetism in bulk LCO is induced by lattice strain, as is the case with thin films and nanoparticles. The lattice strain is present at the bulk surfaces and atmore » the interfaces between the LCO and a trace cobalt oxide phase. The ferromagnetic ordering in the LCO bulk is strongly affected by the Co O Co angle ( ), in agreement with recent band calculations which predict that ferromagnetic long-range order can only take place above a critical value, C. Consistent with recent thin film estimations, we find C D 162:8. For > C, we observe power-law behavior in the structural parameters. decreases with T until the critical temperature, To 37 K; below To the rate of change becomes very small. For T < To, FM order appears to be confined to regions close to the surfaces, likely due to the lattice strain keeping the local Co O Co angle above C.« less

Spatially variant periodic structures in electromagnetics

PubMed Central

Rumpf, Raymond C.; Pazos, Javier J.; Digaum, Jennefir L.; Kuebler, Stephen M.

2015-01-01

Spatial transforms are a popular technique for designing periodic structures that are macroscopically inhomogeneous. The structures are often required to be anisotropic, provide a magnetic response, and to have extreme values for the constitutive parameters in Maxwell's equations. Metamaterials and photonic crystals are capable of providing these, although sometimes only approximately. The problem still remains about how to generate the geometry of the final lattice when it is functionally graded, or spatially varied. This paper describes a simple numerical technique to spatially vary any periodic structure while minimizing deformations to the unit cells that would weaken or destroy the electromagnetic properties. New developments in this algorithm are disclosed that increase efficiency, improve the quality of the lattices and provide the ability to design aplanatic metasurfaces. The ability to spatially vary a lattice in this manner enables new design paradigms that are not possible using spatial transforms, three of which are discussed here. First, spatially variant self-collimating photonic crystals are shown to flow unguided waves around very tight bends using ordinary materials with low refractive index. Second, multi-mode waveguides in spatially variant band gap materials are shown to guide waves around bends without mixing power between the modes. Third, spatially variant anisotropic materials are shown to sculpt the near-field around electric components. This can be used to improve electromagnetic compatibility between components in close proximity. PMID:26217058

Preparation and characterization of strontium-fluorapatite nanopowders by sol-gel method

NASA Astrophysics Data System (ADS)

Kamaei, Maryam; Fathi, Mohammad Hossein

2018-01-01

Biomaterials based on calcium orthophosphate are especially attractive for use in medicine, for bone and teeth implants due to their biological properties, such as biocompatibility and bioactivity. Among them, hydroxyapatite (HAP; Ca10(PO4)6(OH)2) is used particularly because of its similarities to the inorganic component of bone. Hydroxyapatite has been widely used for biomedical applications. Despite desirable properties such as bioactivity, biocompatibility, solubility and adsorption, synthetic HA is limited in application due to poor thermostability and poor mechanical properties. Properties of HA can be tailored over a wide range by incorporating different ions into HA lattice. Use of the sol-gel technique is technically simple, cost effective and beneficial for fabrication biomaterials. This research aimed to prepare and characterize Sr-doped FA nanopowders (Sr-FA). Sr-FA with different Sr contents was prepared by sol-gel method. The designated degree of substitution of Ca by Sr in the mixture was determined by the x value in the general formula of (Ca10-x Srx(PO4)6F2), where x=0,0.5,1. X-ray diffraction (XRD) and Fourier transform infrared spectroscopy (FTIR) techniques were utilized to characterize the obtained nano powders. Results showed that Sr ions entered into the fluorapatite lattice and occupied Ca sites. The incorporation of Sr ions into the fluorapatite resulted in the increase of the lattice parameters.

Growth, characterization and estimation of lattice strain and size in CdS nanoparticles: X-ray peak profile analysis

NASA Astrophysics Data System (ADS)

Solanki, Rekha Garg; Rajaram, Poolla; Bajpai, P. K.

2018-05-01

This work is based on the growth, characterization and estimation of lattice strain and crystallite size in CdS nanoparticles by X-ray peak profile analysis. The CdS nanoparticles were synthesized by a non-aqueous solvothermal method and were characterized by powder X-ray diffraction (XRD), transmission electron microscopy (TEM), Raman and UV-visible spectroscopy. XRD confirms that the CdS nanoparticles have the hexagonal structure. The Williamson-Hall (W-H) method was used to study the X-ray peak profile analysis. The strain-size plot (SSP) was used to study the individual contributions of crystallite size and lattice strain from the X-rays peaks. The physical parameters such as strain, stress and energy density values were calculated using various models namely, isotropic strain model, anisotropic strain model and uniform deformation energy density model. The particle size was estimated from the TEM images to be in the range of 20-40 nm. The Raman spectrum shows the characteristic optical 1LO and 2LO vibrational modes of CdS. UV-visible absorption studies show that the band gap of the CdS nanoparticles is 2.48 eV. The results show that the crystallite size estimated from Scherrer's formula, W-H plots, SSP and the particle size calculated by TEM images are approximately similar.

Two-Nucleon Systems in a Finite Volume

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

Briceno, Raul

2014-11-01

I present the formalism and methodology for determining the nucleon-nucleon scattering parameters from the finite volume spectra obtained from lattice quantum chromodynamics calculations. Using the recently derived energy quantization conditions and the experimentally determined scattering parameters, the bound state spectra for finite volume systems with overlap with the 3S1-3D3 channel are predicted for a range of volumes. It is shown that the extractions of the infinite-volume deuteron binding energy and the low-energy scattering parameters, including the S-D mixing angle, are possible from Lattice QCD calculations of two-nucleon systems with boosts of |P| <= 2pi sqrt{3}/L in volumes with spatial extentsmore » L satisfying fm <~ L <~ 14 fm.« less

Lateral migration of a microdroplet under optical forces in a uniform flow

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

Cho, Hyunjun; Chang, Cheong Bong; Jung, Jin Ho

2014-12-15

The behavior of a microdroplet in a uniform flow and subjected to a vertical optical force applied by a loosely focused Gaussian laser beam was studied numerically. The lattice Boltzmann method was applied to obtain the two-phase flow field, and the dynamic ray tracing method was adopted to calculate the optical force. The optical forces acting on the spherical droplets agreed well with the analytical values. The numerically predicted droplet migration distances agreed well with the experimentally obtained values. Simulations of the various flow and optical parameters showed that the droplet migration distance nondimensionalized by the droplet radius is proportionalmore » to the S number (z{sub d}/r{sub p} = 0.377S), which is the ratio of the optical force to the viscous drag. The effect of the surface tension was also examined. These results indicated that the surface tension influenced the droplet migration distance to a lesser degree than the flow and optical parameters. The results of the present work hold for the refractive indices of the mean fluid and the droplet being 1.33 and 1.59, respectively.« less

Lattice dynamical and dielectric properties of L-amino acids

NASA Astrophysics Data System (ADS)

Tulip, P. R.; Clark, S. J.

2006-08-01

We present the results of ab initio calculations of the lattice dynamical and dielectric properties of the L-amino acids L-alanine, L-leucine, and L-isoleucine. Normal-mode frequencies and dielectric permittivity tensors are obtained using density-functional perturbation theory implemented within the plane-wave pseudopotential approximation. IR spectra are calculated and are used to analyze the effects of intermolecular interactions and zwitterionization upon the lattice dynamics. It is found that vibronic modes associated with the carboxy and amino functional groups undergo modification from their free-molecule values due to the presence of hydrogen bonds. The role of macroscopic electric fields set up by zone-center normal modes in the lattice dynamics is investigated by analysis of the Born effective charge. Calculated permittivity tensors are found to be greater than would be obtained by a naive use of the isolated molecular values, indicating the role of intermolecular interactions in increasing molecular polarizability.

Estimate of the hadronic vacuum polarization disconnected contribution to the anomalous magnetic moment of the muon from lattice QCD

NASA Astrophysics Data System (ADS)

Chakraborty, Bipasha; Davies, C. T. H.; Koponen, J.; Lepage, G. P.; Peardon, M. J.; Ryan, S. M.

2016-04-01

The quark-line disconnected diagram is a potentially important ingredient in lattice QCD calculations of the hadronic vacuum polarization contribution to the anomalous magnetic moment of the muon. It is also a notoriously difficult one to evaluate. Here, for the first time, we give an estimate of this contribution based on lattice QCD results that have a statistically significant signal, albeit at one value of the lattice spacing and an unphysically heavy value of the u /d quark mass. We use HPQCD's method of determining the anomalous magnetic moment by reconstructing the Adler function from time moments of the current-current correlator at zero spatial momentum. Our results lead to a total (including u , d and s quarks) quark-line disconnected contribution to aμ of -0.15 % of the u /d hadronic vacuum polarization contribution with an uncertainty which is 1% of that contribution.

Stochastic locality and master-field simulations of very large lattices

NASA Astrophysics Data System (ADS)

Lüscher, Martin

2018-03-01

In lattice QCD and other field theories with a mass gap, the field variables in distant regions of a physically large lattice are only weakly correlated. Accurate stochastic estimates of the expectation values of local observables may therefore be obtained from a single representative field. Such master-field simulations potentially allow very large lattices to be simulated, but require various conceptual and technical issues to be addressed. In this talk, an introduction to the subject is provided and some encouraging results of master-field simulations of the SU(3) gauge theory are reported.

Realization of Rectangular Artificial Spin Ice and Direct Observation of High Energy Topology.

PubMed

Ribeiro, I R B; Nascimento, F S; Ferreira, S O; Moura-Melo, W A; Costa, C A R; Borme, J; Freitas, P P; Wysin, G M; de Araujo, C I L; Pereira, A R

2017-10-25

In this work, we have constructed and experimentally investigated frustrated arrays of dipoles forming two-dimensional artificial spin ices with different lattice parameters (rectangular arrays with horizontal and vertical lattice spacings denoted by a and b respectively). Arrays with three different aspect ratios γ = a/b = [Formula: see text], [Formula: see text] and [Formula: see text] are studied. Theoretical calculations of low-energy demagnetized configurations for these same parameters are also presented. Experimental data for demagnetized samples confirm most of the theoretical results. However, the highest energy topology (doubly-charged monopoles) does not emerge in our theoretical model, while they are seen in experiments for large enough γ. Our results also insinuate that the string tension connecting two magnetic monopoles in a pair vanishes in rectangular lattices with a critical ratio γ = γ c  = [Formula: see text], supporting previous theoretical predictions.

Spin foam models for quantum gravity from lattice path integrals

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

Bonzom, Valentin

2009-09-15

Spin foam models for quantum gravity are derived from lattice path integrals. The setting involves variables from both lattice BF theory and Regge calculus. The action consists in a Regge action, which depends on areas, dihedral angles and includes the Immirzi parameter. In addition, a measure is inserted to ensure a consistent gluing of simplices, so that the amplitude is dominated by configurations that satisfy the parallel transport relations. We explicitly compute the path integral as a sum over spin foams for a generic measure. The Freidel-Krasnov and Engle-Pereira-Rovelli models correspond to a special choice of gluing. In this case,more » the equations of motion describe genuine geometries, where the constraints of area-angle Regge calculus are satisfied. Furthermore, the Immirzi parameter drops out of the on-shell action, and stationarity with respect to area variations requires spacetime geometry to be flat.« 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.

Controlling of dielectrical properties of hydroxyapatite by ethylenediamine tetraacetic acid (EDTA) for bone healing applications

NASA Astrophysics Data System (ADS)

Kaygili, Omer; Ates, Tankut; Keser, Serhat; Al-Ghamdi, Ahmed A.; Yakuphanoglu, Fahrettin

2014-08-01

The hydroxyapatite (HAp) samples in the presence of various amounts of ethylenediamine tetraacetic acid (EDTA) were prepared by sol-gel method. The effects of EDTA on the crystallinity, phase structure, chemical, micro-structural and dielectric properties of HAp samples were investigated. With the addition of EDTA, the average crystallite size of the HAp samples is gradually decreased from 30 to 22 nm and the crystallinity is in the range of 65-71%. The values of the lattice parameters (a and c) and volume of the unit cell are decreased by stages with the addition of EDTA. The dielectric parameters such as relative permittivity, dielectric loss and relaxation time are affected by the adding of EDTA. The alternating current conductivity of the as-synthesized hydroxyapatites increases with the increasing frequency and obeys the universal power law behavior. The HAp samples exhibit a non-Debye relaxation mechanism. The obtained results that the dielectrical parameters of the HAp sample can be controlled by EDTA.

Surface effect on compensation and critical behaviors of a ferrimagnetic mixed-spin (1, 3/2) Ising system with two alternating layers

NASA Astrophysics Data System (ADS)

Wang, Wei; Lv, Dan; Liu, Ying; Yang, Yi; Gao, Zhong-yue; Zhao, Xue-ru

2017-12-01

A Monte Carlo simulation has been used to study the magnetic properties and the critical behaviors of a ferrimagnetic mixed spin-1 and spin-3/2 Ising system with two alternating layers on a honeycomb lattice. Particular emphasis is given to the effects of the surface exchange coupling R1 = J1S/J1, R2 = J2S/J1, R3 = J3S/J1, the surface single-ion anisotropy DS/J1 and the layer thickness L on the magnetizations, phase diagrams and hysteresis loops of the system. Some characteristic phenomena have been found, depending on the competition among the surface parameters R1, R2, R3 and DS. In particular, we have also found that, for appropriate values of surface parameters, there exist three critical surface parameters R1C, R3C and DSC/J1, where the phase transition temperature Tc is independent of the layer thickness L.

Atomistic Modeling of RuAl and (RuNi) Al Alloys

NASA Technical Reports Server (NTRS)

Gargano, Pablo; Mosca, Hugo; Bozzolo, Guillermo; Noebe, Ronald D.; Gray, Hugh R. (Technical Monitor)

2002-01-01

Atomistic modeling of RuAl and RuAlNi alloys, using the BFS (Bozzolo-Ferrante-Smith) method for alloys is performed. The lattice parameter and energy of formation of B2 RuAl as a function of stoichiometry and the lattice parameter of (Ru(sub 50-x)Ni(sub x)Al(sub 50)) alloys as a function of Ni concentration are computed. BFS based Monte Carlo simulations indicate that compositions close to Ru25Ni25Al50 are single phase with no obvious evidence of a miscibility gap and separation of the individual B2 phases.

Ion beam deposition of in situ superconducting Y-Ba-Cu-O films

NASA Astrophysics Data System (ADS)

Klein, J. D.; Yen, A.; Clauson, S. L.

1990-01-01

Oriented superconducting YBa2Cu3O7 thin films were deposited on yttria-stabilized zirconia substrates by ion beam sputtering of a nonstoichiometric oxide target. The films exhibited zero-resistance critical temperatures as high as 80.5 K without post-deposition anneals. Both the deposition rate and the c lattice parameter data displayed two distinct regimes of dependence on the beam power of the ion source. Low-power sputtering yielded films with large c dimensions and low Tc's. Higher power sputtering produced a continuous decrease in the c lattice parameter and an increase in critical temperatures.

Neutron powder diffraction studies as a function of temperature of structure II hydrate formed from propane

USGS Publications Warehouse

Rawn, C.J.; Rondinone, A.J.; Chakoumakos, B.C.; Circone, S.; Stern, L.A.; Kirby, S.H.; Ishii, Y.

2003-01-01

Neutron powder diffraction data confirm that hydrate samples synthesized with propane crystallize as structure type II hydrate. The structure has been modeled using rigid-body constraints to describe C3H8 molecules located in the eight larger polyhedral cavities of a deuterated host lattice. Data were collected at 12, 40, 100, 130, 160, 190, 220, and 250 K and used to calculate the thermal expansivity from the temperature dependence of the lattice parameters. The data collected allowed for full structural refinement of atomic coordinates and the atomic-displacement parameters.

Cyclic Strain Amplitude and Heat Treatment Effects on the High Damping Behavior of INCRAMUTE Alloy under Random Vibration Loading in the 50-1000 Hz Frequency Range

DTIC Science & Technology

1986-09-01

for each mode and heat treament condition are plotted versus the average peak strain, £_) ea ^. in Figures 4.10, 4.11, and 4.12. For Mode 1 resonance...specimen reversed its relative position to the other heat treament conditions (i.e., it showed the lowest damping levels in Modes 2 and 3). However, as...LATTICE PARAMETERS FOR EACH HEAT TREATMENT CONDITION OF INCRAMUTE Heat Treament Lattice Parameter (Angstrons) AQ 3.7484 1 Hour Age 3.737864 2 Hour Age

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

Jena, Puru; Kandalam, Anil K.; Christian, Theresa M.

Gallium phosphide bismide (GaP1-xBix) epilayers with bismuth fractions from 0.9% to 3.2%, as calculated from lattice parameter measurements, were studied with Rutherford backscattering spectrometry (RBS) to directly measure bismuth incorporation. The total bismuth fractions found by RBS were higher than expected from the lattice parameter calculations. Furthermore, in one analyzed sample grown by molecular beam epitaxy at 300 degrees C, 55% of incorporated bismuth was found to occupy interstitial sites. We discuss implications of this high interstitial incorporation fraction and its possible relationship to x-ray diffraction and photoluminescence measurements of GaP0.99Bi0.01.

Elliptic Painlevé equations from next-nearest-neighbor translations on the E_8^{(1)} lattice

NASA Astrophysics Data System (ADS)

Joshi, Nalini; Nakazono, Nobutaka

2017-07-01

The well known elliptic discrete Painlevé equation of Sakai is constructed by a standard translation on the E_8(1) lattice, given by nearest neighbor vectors. In this paper, we give a new elliptic discrete Painlevé equation obtained by translations along next-nearest-neighbor vectors. This equation is a generic (8-parameter) version of a 2-parameter elliptic difference equation found by reduction from Adler’s partial difference equation, the so-called Q4 equation. We also provide a projective reduction of the well known equation of Sakai.

Rheed Investigation of Pd/Al Bimetallic System on KCl(001) Substrate

NASA Astrophysics Data System (ADS)

Masek, K.; Moroz, V.; Matolín, V.

Pd/Al alloys have very interesting properties from the point of view of their possible application in heterogeneous catalysis. Preparation of small heteroepitaxial Pd/Al alloy particles opens a new way in studies of the influence of Pd/Al crystallographic structure on the alloy catalytic properties. Pd/Al alloy particles were grown by the molecular beam epitaxy method. Their crystallographical structure was controlled by reflection high energy electron diffraction (RHEED). It was found that Pd deposited on epitaxial 3D Al particles grown on KCl is intermixing with Al. This process is accompanied by the variation of lattice parameter from the Al value to the Pd one.

A Novel Color Image Encryption Algorithm Based on Quantum Chaos Sequence

NASA Astrophysics Data System (ADS)

Liu, Hui; Jin, Cong

2017-03-01

In this paper, a novel algorithm of image encryption based on quantum chaotic is proposed. The keystreams are generated by the two-dimensional logistic map as initial conditions and parameters. And then general Arnold scrambling algorithm with keys is exploited to permute the pixels of color components. In diffusion process, a novel encryption algorithm, folding algorithm, is proposed to modify the value of diffused pixels. In order to get the high randomness and complexity, the two-dimensional logistic map and quantum chaotic map are coupled with nearest-neighboring coupled-map lattices. Theoretical analyses and computer simulations confirm that the proposed algorithm has high level of security.

Corruption dynamics model

NASA Astrophysics Data System (ADS)

Malafeyev, O. A.; Nemnyugin, S. A.; Rylow, D.; Kolpak, E. P.; Awasthi, Achal

2017-07-01

The corruption dynamics is analyzed by means of the lattice model which is similar to the three-dimensional Ising model. Agents placed at nodes of the corrupt network periodically choose to perfom or not to perform the act of corruption at gain or loss while making decisions based on the process history. The gain value and its dynamics are defined by means of the Markov stochastic process modelling with parameters established in accordance with the influence of external and individual factors on the agent's gain. The model is formulated algorithmically and is studied by means of the computer simulation. Numerical results are obtained which demonstrate asymptotic behaviour of the corruption network under various conditions.

Finite size effects in the thermodynamics of a free neutral scalar field

NASA Astrophysics Data System (ADS)

Parvan, A. S.

2018-04-01

The exact analytical lattice results for the partition function of the free neutral scalar field in one spatial dimension in both the configuration and the momentum space were obtained in the framework of the path integral method. The symmetric square matrices of the bilinear forms on the vector space of fields in both configuration space and momentum space were found explicitly. The exact lattice results for the partition function were generalized to the three-dimensional spatial momentum space and the main thermodynamic quantities were derived both on the lattice and in the continuum limit. The thermodynamic properties and the finite volume corrections to the thermodynamic quantities of the free real scalar field were studied. We found that on the finite lattice the exact lattice results for the free massive neutral scalar field agree with the continuum limit only in the region of small values of temperature and volume. However, at these temperatures and volumes the continuum physical quantities for both massive and massless scalar field deviate essentially from their thermodynamic limit values and recover them only at high temperatures or/and large volumes in the thermodynamic limit.

The effect of doping on global lattice properties of magnetite Fe{sub 3-x}Me{sub x}O{sub 4} (Me=Zn, Ti and Al)

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

Kakol, Z.; Owoc, D.; Przewoznik, J.

2012-08-15

X-ray powder diffraction was measured in Fe{sub 3-x}Me{sub x}O{sub 4} (Me=Zn, Ti, Al; x<0.065), in T range 70-300 K to see the effect of different doping on global lattice properties. The experimental results have shown that some lattice properties (e.g., the cell volume) are dopand specific. This can be attributed to the difference in preferential sites occupation by dopants. As confirmed by EXAFS, Zn enters tetrahedral, while Ti octahedral lattice sites, differently affecting crucial octahedral iron positions in the spinel lattice. However, despite this fact, it was found that T dependence of both monoclinic angle and lattice parameters is universalmore » for studied samples above and below the Verwey transition temperature T{sub V}. So, not the iron atoms in octahedral positions individually, but interactions between them are responsible for the Verwey transition character change with doping. - Graphical abstract: A low temperature magnetite cell volume vs. dopants content. Apparently, Zn, Ti and Al atoms have different effect on the global lattice properties at individual temperatures. However, the Verwey transition reacts to dopants in a similar manner, despite the different way the octahedral iron positions are affected. Highlights: Black-Right-Pointing-Pointer We measure powder diffraction and EXAFS on Fe{sub 3-x}Me{sub x}O{sub 4}, Me=Zn, Ti, Al (x<0.065), in T range 70-300 K. Black-Right-Pointing-Pointer XRD: atom-type independent changes of lattice parameters with T. Black-Right-Pointing-Pointer EXAFS: Zn replaces Fe on tetrahedral positions, Ti on octahedral positions. Black-Right-Pointing-Pointer Thus, some secondary interactions between ordering orbitals, not the primary one driving the Verwey transition, control the transition order.« less

Ising lattices with +/-J second-nearest-neighbor interactions

NASA Astrophysics Data System (ADS)

Ramírez-Pastor, A. J.; Nieto, F.; Vogel, E. E.

1997-06-01

Second-nearest-neighbor interactions are added to the usual nearest-neighbor Ising Hamiltonian for square lattices in different ways. The starting point is a square lattice where half the nearest-neighbor interactions are ferromagnetic and the other half of the bonds are antiferromagnetic. Then, second-nearest-neighbor interactions can also be assigned randomly or in a variety of causal manners determined by the nearest-neighbor interactions. In the present paper we consider three causal and three random ways of assigning second-nearest-neighbor exchange interactions. Several ground-state properties are then calculated for each of these lattices:energy per bond ɛg, site correlation parameter pg, maximal magnetization μg, and fraction of unfrustrated bonds hg. A set of 500 samples is considered for each size N (number of spins) and array (way of distributing the N spins). The properties of the original lattices with only nearest-neighbor interactions are already known, which allows realizing the effect of the additional interactions. We also include cubic lattices to discuss the distinction between coordination number and dimensionality. Comparison with results for triangular and honeycomb lattices is done at specific points.

$$B^0_{(s)}$$-mixing matrix elements from lattice QCD for the Standard Model and beyond

DOE PAGES

Bazavov, A.; Bernard, C.; Bouchard, C. M.; ...

2016-06-28

We calculate—for the first time in three-flavor lattice QCD—the hadronic matrix elements of all five local operators that contribute to neutral B 0- and B s-meson mixing in and beyond the Standard Model. We present a complete error budget for each matrix element and also provide the full set of correlations among the matrix elements. We also present the corresponding bag parameters and their correlations, as well as specific combinations of the mixing matrix elements that enter the expression for the neutral B-meson width difference. We obtain the most precise determination to date of the SU(3)-breaking ratio ξ=1.206(18)(6), where themore » second error stems from the omission of charm-sea quarks, while the first encompasses all other uncertainties. The threefold reduction in total uncertainty, relative to the 2013 Flavor Lattice Averaging Group results, tightens the constraint from B mixing on the Cabibbo-Kobayashi-Maskawa (CKM) unitarity triangle. Our calculation employs gauge-field ensembles generated by the MILC Collaboration with four lattice spacings and pion masses close to the physical value. We use the asqtad-improved staggered action for the light-valence quarks and the Fermilab method for the bottom quark. We use heavy-light meson chiral perturbation theory modified to include lattice-spacing effects to extrapolate the five matrix elements to the physical point. We combine our results with experimental measurements of the neutral B-meson oscillation frequencies to determine the CKM matrix elements |V td| = 8.00(34)(8)×10 -3, |V ts| = 39.0(1.2)(0.4)×10 -3, and |V td/V ts| = 0.2052(31)(10), which differ from CKM-unitarity expectations by about 2σ. In addition, these results and others from flavor-changing-neutral currents point towards an emerging tension between weak processes that are mediated at the loop and tree levels.« less

Bidirectional negative differential thermal resistance phenomenon and its physical mechanism in the Frenkel-Kontorova lattices

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

Jianqiang, Zhang; Linru, Nie, E-mail: lrnie@163.com; Chongyang, Chen

2016-07-15

Thermal conduction of the Frenkel-Kontorova (FK) lattices with interfacial coupling is investigated numerically. The results indicate that: (i) For appropriate lattice periods, as the system is symmetric, a bidirectional negative differential thermal resistance (NDTR) phenomenon will appear. If the system is asymmetric, the bidirectional NDTR is gradually converted into an unidirectional NDTR. (ii) The bidirectional NDTR phenomenon effect also depends on the period of the FK lattice as the other parameters remains unchanged. With the increment of the lattice period, the bidirectional NDTR will gradually disappear. (iii) From a stochastic dynamics point of view, thermal transport properties of the systemmore » are determined by the competition between the two types of thermal conduction: one comes from the collusion between atoms, the other is due to the elastic coupling between atoms. For the smaller lattice periods, the former type of thermal conduction occupies the dominating position and the NDTR effect will appear.« less

Nano-spatial parameters from 3D to 2D lattice dimensionality by organic variant in [ZnCl4]- [R]+ hybrid materials: Structure, architecture-lattice dimensionality, microscopy, optical Eg and PL correlations

NASA Astrophysics Data System (ADS)

Kumar, Ajit; Verma, Sanjay K.; Alvi, P. A.; Jasrotia, Dinesh

2016-04-01

The nanospatial morphological features of [ZnCl]- [C5H4NCH3]+ hybrid derivative depicts 28 nm granular size and 3D spreader shape packing pattern as analyzed by FESEM and single crystal XRD structural studies. The organic moiety connect the inorganic components through N-H+…Cl- hydrogen bond to form a hybrid composite, the replacement of organic derivatives from 2-methylpyridine to 2-Amino-5-choloropyridine results the increase in granular size from 28nm to 60nm and unit cell packing pattern from 3D-2D lattice dimensionality along ac plane. The change in optical energy direct band gap value from 3.01eV for [ZnCl]- [C5H4NCH3]+ (HM1) to 3.42eV for [ZnCl]- [C5H5ClN2]+ (HM2) indicates the role of organic moiety in optical properties of hybrid materials. The photoluminescence emission spectra is observed in the wavelength range of 370 to 600 nm with maximum peak intensity of 9.66a.u. at 438 nm for (HM1) and 370 to 600 nm with max peak intensity of 9.91 a.u. at 442 nm for (HM2), indicating that the emission spectra lies in visible range. PL excitation spectra depicts the maximum excitation intensity [9.8] at 245.5 nm for (HM1) and its value of 9.9 a.u. at 294 nm, specify the excitation spectra lies in UV range. Photoluminescence excitation spectra is observed in the wavelength range of 280 to 350 nm with maximum peak intensity of 9.4 a.u. at 285.5 nm and 9.9 a.u. at 294 and 297 nm, indicating excitation in the UV spectrum. Single crystal growth process and detailed physiochemical characterization such as XRD, FESEM image analysis photoluminescence property reveals the structure stability with non-covalent interactions, lattice dimensionality (3D-2D) correlations interweaving into the design of inorganic-organic hybrid materials.

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.

Determination of a Two-Phase Structure of Nanocrystals: GaN and SiC

NASA Technical Reports Server (NTRS)

Palosz, W.; Grzanka, E.; Gierlotka, S.; Stelmakh, S.; Pielaszek, R.; Lojkowski, W.; Bismayer, U.; Neuefeind, J.; Weber, H.-P.; Janik, J. F.;

Superparamagnetic behavior of heat treated Mg{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4} ferrite nanoparticles studied by Mössbauer spectroscopy

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

Srinivas, Ch., E-mail: srinivas.chintoju75@gmail.com; Prasad, S. A. V.; Singh, S. B.

2016-05-23

Nanoparticles of Mg{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4} ferrite have been synthesized by co-precipitation method. XRD and Mössbauer spectroscopic results of Mg{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4} annealed at 200 °C, 500 °C and 800 °C are reported. It was observed that the crystallite size increases and the lattice parameter decreases with increase in annealing temperature. The observed decrease in lattice strain supports the increase in crystallite size. The Mössbauer spectra of the samples annealed at 200 °C and 500 °C exhibits superparamagnetic doublets whereas the Mössbauer spectrum of the sample annealed at 800 °C exhibits paramagnetic doublet along with weak sextetmore » of hyperfine interaction. The values of isomer shift resemble the presence of high spin iron ions. The studied ferrite nanoparticles are suitable for biomedical applications. The results are incorporated employing core-shell model and cation redistribution.« less