Lattice dynamics of lithium oxide

Li₂O finds several important technological applications, as it is used in solid-state batteries, can be used as a blanket breeding material in nuclear fusion reactors, etc. Li₂O exhibits a fast ion phase, characterized by a thermally induced dynamic disorder in the anionic sub-lattice of Li⁺, at elevated temperatures around 1200 K. We have carried out lattice-dynamical calculations of Li₂O using a shell model in the quasi-harmonic approximation. The calculated phonon frequencies are in excellent agreement with the reported inelastic neutron scattering data. Thermal expansion, specific heat, elastic constants and equation of state have also been calculated which are in good agreement with the available experimental data.     

Lattice dynamics of beryllium

Phonon frequencies in beryllium along the principal symmetry directions have been determined by means of the slow neutron inelastic scattering technique. The data are analysed in terms of a six-neighbour force constant model and the force constants are evaluated. It is concluded that strong tensor forces are present in beryllium and the importance of this finding to basic theories of lattice dynamics is pointed out.     

Lattice dynamics and phase transition of NiTi alloy

We have performed detailed first-principles calculations to investigate the structural and lattice dynamical properties of NiTi alloy. The calculated static structures consist well with the experimental data and other theoretical results. With quasi harmonic approximation, the phase boundary between B19′ and BCO phases can be described as a five order polynomial $T=100?89.28P+296.75P^2?717.94P^3+734.62P^4?274.25P^5$. The change of vibrational entropy is $0.07k_B$/atom at the transition temperature 100 K under zero pressure.     

Role of nonpair forces in the lattice dynamics of h.c.p. metals

Summary An analysis of the role of the nonpair forces in the lattice dynamics of s.p. bonded h.c.p. metalsviz. Mg and Zn has been presented. The total energy has been extended up to third order in the electron-ion pseudopotential. The dynamical matrix contains the terms arising from central pairwise interactions between the ions as well as contributions due to sums of nonpair three-body forces. Such forces, arising from the inclusion of third-order terms, are of short-range nature and possess the character of tensor forces. It is concluded that the nonpair three-body interaction is necessary for explaining the lattice dynamics of h.c.p. metals. The theoretical dispersion curves are compared with the experimental data. Good agreement is found between the computed and experimental results along the symmetry directions.

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Riassunto Si è presentata un’analisi del ruolo delle forze non appaiate nella dinamica reticolare di metalli h.c.p. limitati da s.p. rispetto a Mg e Zn. L’energia totale è stata estesa fino al terz’ordine nel potenziale elettrone-ione. La matrice dinamica contiene termini che originano da interazioni del tipo a coppie tra ioni cosiccome contributi dovuti a somme di forze a tre corpi non accoppiati. Tali forze, che derivano dall’inclusione di termini di terz’ordine, sono del tipo a corto raggio e possiedono le caratteristiche di forze tensoriali. Si conclude che l’interazione a tre corpi non appaiata è necessaria per spiegare la dinamica reticolare di metalli h.c.p. Le curve teoriche di dispersione sono confrontate coi dati sperimentali. Si è trovato un buon accordo tra i risultati teorici e sperimentali lungo le direzioni di simmetria.

     

Lattice dynamics of cubic PbTiO3 by inelastic neutron scattering

High-temperature dispersion relations of the phonon modes in a cubic PbTiO₃ single crystal have been investigated along the [ξ 0 0] and [ξ ξ 0] directions by inelastic neutron scattering. Above T _c, the phonon dispersions are only temperature-dependent close to the Brillouin zone centre where the mode softening comes through. The measurements indicate large cubic anisotropy of the elastic tensor and relatively low anisotropy of the soft mode dispersion. The differences from an earlier inelastic neutron scattering study are discussed.     

Angular forces in the lattice dynamics of b.c.c. metals

The lattice dynamics of the b.c.c. lattice has been investigated using the central and the angular forces which are in general rotationally invariant. It has been observed that the four force constants are related to three elastic constants only. Dispersion curves for sodium were calculated and were found to be in excellent agreement with experiment.     

Hydrogen storage: Lattice dynamics of orthorhombic NaMgH3

In this work, we investigate the structural, dynamic and thermodynamic properties of NaMgH₃, devoted for hydrogen storage. Density functional theory using pseudopotential methods and generalized gradient approximation has been used. A good agreement between the calculated structural parameters and the experimental data was found. A linear-response approach for the density functional theory is used in order to derive the Born effective charge tensors, the dielectric permittivity tensors, the phonon frequencies at the center of the Brillouin zone, the phonon-dispersion curves and the corresponding density of states for NaMgH₃ material. The obtained phonon frequencies at the zone center (Γ point) for the Raman-active and infrared-active modes are analyzed. Thermodynamic functions using the phonon density of states are also calculated.     

A model for the lattice dynamics of b.c.c. transition metals

Recent ideas proposed by Fielek for the lattice dynamics of f.c.c. noble and transition metals have been extended to b.c.c. transition metals. Phonon dispersion curves, calculated on the basis of this model, for chromium are in fairly good agreement with experimental ones and are far better than those reported so far.     

Lattice dynamics of molybdenum and tungsten

Summary The lattice dynamics of molybdenum and tungsten has been re-examined within the framework of the transition metal model potential by incorporating the local-field correction to the dynamical matrix for phonon dispersion relation. It is observed that the local-field correction can be represented by an attractive short-range potential which tends to cancel or ?screen? the Born-Mayer repulsion. The numerical calculations for molybdenum and tungsten show that the local-field correction plays a significant role and leads to a better agreement between the theoretically computed phonon dispersion curves and the experimental data.     

Competing species dynamics: Qualitative advantage versus geography

A simple cellular automata model for a two-group war over the same “territory” is presented. It is shown that a qualitative advantage is not enough for a minority to win. A spatial organization as well a definite degree of aggressiveness are instrumental to overcome a less fitted majority. The model applies to a large spectrum of competing groups: smoker-non smoker war, epidemic spreading, opinion formation, competition for industrial standards and species evolution. In the last case, it provides a new explanation for punctuated equilibria. Received: 21 April 1998 / Revised and Accepted: 22 April 1998     

Lattice dynamics of cubic SrZrO3

Using density functional perturbation theory, the optical dielectric constant, Born effective charges and phonon dispersion curves of cubic SrZrO₃ have been calculated. The obtained dispersion curves show a soft phonon branch spreading from R to M points of the cubic Brillouin zone. An analysis based on the symmetry relationships indicates that the experimentally observed low-symmetry phases of SrZrO₃ can be considered as results of the soft mode condensation at R and M points.     

On the equivalence of angular force for lattice dynamics of b.c.c. metals

All angular force models developed for the study of lattice dynamics of b.c.c. metals are bound to give identical results. The recent model of Rani and Gupta is not an exception from this rule.     

Computer simulation study of a two-dimensional dipolar lattice

Summary The present work reports Monte Carlo calculations on a classical square lattice, consisting of purely dipolar plane rotators with identical dipole moments. Dipolar interactions are known not be essential for nematic ordering, but they can play a significant role in some specific cases; along the lines of the lattice model approximation already used in simulation work on liquid crystals, our system can be considered as an extreme case of nematogenic potential model. The system possesses an antiferroelectric ground state and, at higher temperature, it undergoes a transition to an orientationally disordered phase; comparison with the mean-field treatment of the transition is also reported. The structural properties were investigated by calculating orientational correlation functions, and found to exhibit some qualitative differences with respect to other potential models previously investigated for nematics. Simulation results indicate a close qualitative similarity with a three-dimensional analogue investigated in our previous work.

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Riassunto Il presente lavoro riporta calcoli Monte Carlo per un reticolo classico quadrato, costituito da rotatori piani puramente dipolari, con identici momenti. è noto che le interazioni dipolari non sono essenziali per l'ordinamento nematico, ma esse possono avere un ruolo significativo in alcuni casi specifici; lungo le linee dell'approssimazione a modello reticolare già applicata in lavori di simulazione per cristalli liquidi, il nostro sistema può pertanto venire considerato come un caso estremo di modello di potenziale nematogenico. Il sistema possiede stato fondamentale antiferroelettrico ed, a temperatura piú elevata, transisce ad una fase orientazionalmente disordinata; si riportano per confronto i risultati della trattazione a campo medio per tale transizione. Le proprietà strutturali furono investigate calcolando funzioni di correlazione orientazionale, e si è trovato che esse mostrano qualche differenza qualitativa rispetto ad altri modelli di potenziale previamente studiati per nematici. I risultati di simulazione indicano una stretta somiglianza qualitativa con un analogo tridimensionale investigato in nostri precedenti lavori.

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Резюме В этой работе предлагаются вычисления по методу Монте-Карло для классической квадратичной решетки, состоящей нз чнсто дипольных плоских ротаторов с тождественными дипольными моментами. Известно, что дипольные взаимодействия не являются существенными для нематического упорядочения, но они могут играть существенную роль в некоторых специфических случаях: в частности, в приближении модельной решетки, уже использованном при моделировании на жидких кристаллах, наша система может рассматриваться как предельный случай модели немтическочо потенциала. Рассмотренная система обладает антиферромагнитным основным состоянием и при высоких температурах она претерпевает переход в ориентационно разупорядоченную фазу; также проводится сравнение с рассмотрением этого перехода с помощью среднего поля. Исследуются структурные свойства, вычисляя ориентационные корреляционные функции. Обнаружено существование некоторых качественных различий по сравнению с моделями потенциалов, ранее использованных для нематиков. Результаты моделирования обнаруживают качественное подобие с трехмерным аналогом, исследованным в нашей предыдущей работе.

     

Computer simulation study of a simple cubic dipolar lattice

Summary The present work reports Monte Carlo calculations on a classical simple cubic lattice, consisting of point dipoles with identical dipole moments. Dipolar interactions are known not to be essential for nematic ordering, but they can play a significant role in some specific cases; along the lines of the lattice model approximation already used in simulation work on liquid crystals, our system can thus be considered as an extreme case of nematogenic potential model. The system possesses an antiferroelectric ground state and, at higher temperature, it undergoes a transition to an orientationally disordered phase; comparison with mean-field and spherical-model treatments of the transition is also reported. The structural properties were investigated by calculating orientational correlation functions and found to exhibit some qualitative differences with respect to other potential models previously investigated for nematics.

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Riassunto Il presente lavoro riporta calcoli Monte Carlo per un reticolo classico cubico semplice, costituito da dipoli puntiformi con identico momento dipolare. è noto che le interazioni dipolari non sono essenziali per l’ordinamento nematico, ma esse possono avere un ruolo significantivo in alcuni casi specifici; lungo le linee dell’approssimazione a modello reticolare già applicata in lavori di simulazione per cristalli liquidi, il nostro sistema può pertanto essere considerato come un caso estremo di modello di potenziale nematogenico. Il sistema possiede stato fondamentale antiferroelectrico ed, a temperature piú elevata, transisce ad una fase orientazionalmente disordinata; sono riportati per confronto i risultati delle trattazioni a campo medio, ed a modello sferico per tale transizione. Le proprietà strutturali furono investigate calcolando funzioni di correlazione orientazionale, e si è trovato che esse mostrano qualche differenza qualitativa rispetto ad altri modelli di potenziale previamente studiati per nematici.

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Резюме В работе предлагается моделирование по методу Монте-Карло классической простой кубической решетки, образованной точечными диполями с тождественными дипольными моментами. Известно, что дипольные взаимодействия не являются существенными для нематическояо упорядочения, но они игроют существенную роль в некоторых специфических случаях. Рассматриваемая система обладает антиферроэлектрическим основным состоянием и, при высокой темлературе, претерпевает переход в ориентационно упорядоченную фазу. Проводится сравнение с приближ=yeнием среднего поля и рассмотрением в рамках сферической модели этого перехода. Псследуутся структурные свойства, посредством вычисления ориентационных корреляционных функций. Обнаружены нектторые ксчественные различия по сравнению с другими потенциалыми моделями, ранее рассмотренными для описания нематики.

     

Ionic diffusion on a lattice: Effects of the order-disorder transition on the dynamics of non-equilibrium systems

We examine the behaviour of the concentration profiles of particles with repulsive interactions diffusing on a host lattice. At low temperature, the diffusion process is strongly influenced by the presence of ordered domains. We use mean field equations and Monte-Carlo simulations to describe the various effects which influence the kinetic behaviour. An effective diffusion coefficient is determined analytically and is compared with the simulations. Finite gradient effects on the ordered domains and on the diffusion are discussed. The kinetics studied is relevant for superionic conductors, for intercalation and also for the diffusion of particles adsorbed on a substrate. Received: 26 June 1997 / Revised: 18 September 1997 / Accepted: 10 November 1997     

Suppression of superconductivity in high-T c cuprates due to nonmagnetic impurities: Implications for the order parameter symmetry

We show explicitly that the broad histogram single-spin-flip random walk dynamics does not give correct microcanonical average even in one dimension. The dynamics violates the detailed balance condition by an amount proportional to the inverse system size. As a result, in distribution different configurations with the same energy can have different probabilities. We propose a modified dynamics which ensures detailed balance and the histogram obtained from this dynamics is exactly flat. The broad histogram equation relating the average number of potential moves to density of states is generally valid. Received 2 October 1998 and Received in final form 13 October 1998     

Lattice dynamics,thermodynamic and elastic properties of CdGeAs2

Summary An extended Keating’s model with two-bond-stretching and one-angle-bending force constants within the rigid-ion approximation is applied to the investigation of the lattice dynamics of CdGeAs₂. Five model parameters of the theory are determined by a least-square fitting to the infrared reflectivity measurements. The phonon spectrum along two high-symmetry directions and the one-phonon density of states are calculated. The theoretical values of the elastic constants, the constant-volume specific heat and the Debye temperature show a reasonable agreement with the experimental data reported by other authors.     

Lattice quantum chromodynamics equation of state: A better differential method

We propose a better differential method for the computation of the equation of state of QCD from lattice simulations. In contrast to the earlier differential method, our technique yields positive pressure for all temperatures including the temperatures in the transition region. Employing it on temporal lattices of 8, 10 and 12 sites and by extrapolating to zero lattice spacing we obtained the pressure, energy density, entropy density, specific heat and speed of sound in quenched QCD for 0.9 ≤ T/T _c ≤ 3. At high temperatures comparisons of our results are made with those from the dimensional reduction approach and also with those from a conformal symmetric theory.      

Configuration space for random walk dynamics

Applied to statistical physics models, the random cost algorithm enforces a Random Walk (RW) in energy (or possibly other thermodynamic quantities). The dynamics of this procedure is distinct from fixed weight updates. The probability for a configuration to be sampled depends on a number of unusual quantities, which are explained in this paper. This has been overlooked in recent literature, where the method is advertised for the calculation of canonical expectation values. We illustrate these points for the 2d Ising model. In addition, we prove a previously conjectured equation which relates microcanonical expectation values to the spectral density. Received: 13 May 1998 / Received in final form and Accepted: 26 May 1998