Related papers: Finite-temperature surface elasticity of crystalli…
In the framework of nuclear energy density functional (EDF) methods, many nuclear phenomena can be related to the deformation of intrinsic states. Their accurate modeling relies on the correct description of the change of nuclear binding…
In this paper we describe a new model for solidification with heat flux using the phase field crystal (PFC) framework. The equations are thermodynamically consistent, in the sense that the time rate of change of the entropy density is…
The influence of temperature on interfacial fluid slip, as measured by molecular-dynamics simulations of a Couette flow comprising a Lennard-Jones fluid and rigid crystalline walls, is examined as a function of the fluid-solid interaction…
The behavior of finite temperature planar electrodynamics is investigated. We calculate the static as well as dynamic characteristic functions using real time formalism. The temperature and density dependence of dielectric and permeability…
We calculate the free energies of unstable stacking fault (USF) configurations on the glide and shuffle slip planes in silicon as a function of temperature, using the recently developed Environment Dependent Interatomic Potential (EDIP). We…
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…
The paper concerns the dependence of thermomechanical properties of three-dimensional solid nanoclusters on the cluster size as well as on its shape. Investigations are restricted to the class of so-called homogeneous thermodynamic…
Detailed semi-empirical interaction potential calculations are performed to determine the potential energy surface experienced by the molecules CO, HCN, H2O and H2CO, when adsorbed on the basal plane (0001) of graphite at low temperature.…
Elastic constants are among the most fundamental and important properties of solid materials, which is why they are routinely characterized in both experiments and simulations. While conceptually simple, the treatment of elastic constants…
The significance of wettability between solid and liquid substances in different fields encourages scientists to develop accurate models to estimate the resultant apparent contact angles. Surface free energy (SFE), which is principally…
The recent empirical correlation for the surface tension is further investigated for universality. C5-C8 liquid hydrocarbons, for which accurate surface tension data over the complete liquid range are available, are used. Functional reduced…
We investigate the formation of polycrystalline structures in a class of particle systems. The atomistic energy is modeled as a sum of particle energies that favor atoms being locally isometric to a reference lattice. The discrete frame…
We study in random-phase approximation the newly discovered supersolid phase of ${}^4$He and present in detail its finite temperature properties. ${}^4$He is described within a hard-core quantum lattice gas model, with nearest and…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
In stellar environments nuclei appear at finite temperatures, becoming extremely hot in core-collapse supernovae and neutron star mergers. However, due to theoretical and computational complexity, most model calculations of nuclear…
The thermodynamical model of viscoelastic deformable solids at finite strains with Kelvin-Voigt rheology with a higher-order viscosity (using the concept of multipolar materials) is formulated in a fully Eulerian way in rates. Assumptions…
Are quasicrystals stable or metastable? Density functional theory (DFT) is often used to evaluate thermodynamic stability, but quasicrystals are long-range aperiodic and their energies cannot be calculated using conventional ab initio…
The behavior of various thermodynamic functions in the dependence of degree of energy band occupation and temperature in the one-band tight binding approximation for the crystal was studied. The Fermi energy, density of states, degeneracy…
Freezing of simple liquid metals and the relative stabilities of competing crystalline solids are investigated using thermodynamic perturbation theory, the interactions between ions being modeled by effective pair potentials derived from…
We investigate bulk thermodynamic and microscopic structural properties of amorphous solids in the framework of the phase-field crystal (PFC) model. These are metastable states with a non-uniform density distribution having no long-range…