相关论文: Structure of Defective Crystals at Finite Temperat…
Within the framework of density functional theory (DFT), the total energy of crystal structures is calculated at zero temperature. Herein, we briefly discuss the DFT-based lattice-dynamics approach for computing crystal free energy, the…
A combination of classical density-functional theory and thermodynamic perturbation theory is applied to a survey of finite-temperature trends in the relative stabilities of one-component crystals and quasicrystals interacting via effective…
Classical density-functional theory is employed to study finite-temperature trends in the relative stabilities of one-component quasicrystals interacting via effective metallic pair potentials derived from pseudopotential theory. Comparing…
We study transient thermal processes in infinite harmonic crystals with complex (polyatomic) lattice. Initially particles have zero displacements and random velocities such that distribution of temperature is spatially uniform. Initial…
We introduce a lattice spin model where frustration is due to multibody interactions rather than quenched disorder in the Hamiltonian. The system has a crystalline ground state and below the melting temperature displays a dynamic behaviour…
Based on classical statistical thermodynamics, we develop a theoretical approach that provides new insight into how macroscopic and microscopic physical properties are bridged via crystal lattice for condensed mat- ters. We find that in…
Understanding the realization of thermal equilibrium through the thermalization process in a many-body system is a fundamental and complex scientific question, bridging thermodynamics and classical dynamics and connecting to a host of…
Point defects in self-assembled crystals, such as vacancies and interstitials, attract each other and form stable clusters. This leads to a phase separation between perfect crystalline structures and defect conglomerates at low…
An effective quasiparticle description of the thermodynamics of deconfined matter, compatible with both finite-temperature lattice data and the perturbative limit, is generalized to finite chemical potential. Within this approach, the…
Energy dissipation by fast crystalline defects takes place mainly through the resonant interaction of their cores with periodic lattice. We show that the resultant effective friction can be reduced to zero by appropriately tuned acoustic…
We consider both equilibrium and kinetic aspects of the phase separation (``thermal faceting") of thermodynamically unstable crystal surfaces into a hill--valley structure. The model we study is an Ising lattice gas for a simple cubic…
We introduce a lattice dynamics package which calculates elastic, thermodynamic and thermal transport properties of crystalline materials from data on their force and potential energy as a function of atomic positions. The data can come…
We investigate theoretically globally nonuniform configurations of quantized-flux vortices in clean superconductors trapped by an external force field that induces a nonuniform vortex density profile. Using an extensive series of numerical…
Knowledge of lattice anharmonicity is essential to elucidate distinctive thermal properties in crystalline solids. Yet, accurate \textit{ab initio} investigations of lattice anharmonicity encounter difficulties owing to the cumbersome…
An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic - or higher…
We propose a new approach to characterizing the depths of optical lattices, in which an atomic gas is given a finite initial momentum, which leads to high amplitude oscillations in the zeroth diffraction order which are robust to…
The thermal and lattice dynamical properties of seven silicon clathrate framework structures are investigated with ab initio density functional methods (frameworks I, II, IV, V, VII, VIII, and H). The negative thermal expansion (NTE)…
We study the dynamics of non interacting thermal atoms embedded in structured optical lattices with non trivial geometry. The lattice would be generated by two counter propagating modes with parabolic cylindrical symmetry and we concentrate…
We construct a mean field theory for the lattice model of a structural glass and solve it using the replica method and one step replica symmetry breaking ansatz; this theory becomes exact in the limit of infinite dimensions. Analyzing…
We numerically study a nondisordered lattice spin system with a first order liquid-crystal transition, as a model for supercooled liquids and glasses. Below the melting temperature the system can be kept in the metastable liquid phase, and…