Related papers: Predicting phase transition pressure in solids:a s…
This article discusses the pressure-induced structural phase transition and related phonon, electronic and optical properties of hexagonal {\epsilon}-GaSe using first-principles calculations. The study focuses on optimizing geometric and…
The noble elements constitute the simplest group of atoms. At low temperatures or high pressures they freeze into the face-centered cubic (fcc) crystal structure (except helium). We perform molecular dynamics using the recently proposed…
The pressure-induced structural phase transition from diamond to beta-tin in silicon is an excellent test for theoretical total energy methods. The transition pressure provides a sensitive measure of small relative energy changes between…
We extend the density-functional theory for superconductors (SCDFT) to take account of the dynamical structure of the screened Coulomb interaction. We construct an exchange-correlation kernel in the SCDFT gap equation on the basis of the…
An isospin and spin dependent form of the equation of state for nuclear matter is presented. This form is used for the description of nucleon interaction in a new dynamic model. Preliminary calculations show that the new approach makes…
It is a long-time pursuit of computations with \emph{ab initio} precision of thermal contributions to phase behaviors of condensed matters under extreme conditions. In this work, the pressure induced structural phase transitions of…
An extension of the relativistic density functional approach to the equation of state for strongly interacting matter is suggested which generalizes a recently developed modified excluded-volume mechanism to the case of temperature and…
We discuss recent research on the phase transitions in cerium under pressure, including new experiments on the gamma-alpha transition, which indicate that it is a hidden structural phase transition.
It has been revealed by mean-field theories and computer simulations that the nature of the collapse transition of a polymer is influenced by its bending stiffness $\epsilon_{\rm b}$. In two dimensions, a recent analytical work demonstrated…
Mean force kinetic theory is used to evaluate the electrical conductivity, thermal conductivity, electrothermal coefficient, thermoelectric coefficient, and shear viscosity of a two-component (ion-electron) plasma. Results are compared with…
Quantum transitions are described semiclassically as motions of systems along (complex) trajectories. We consider the cases when the semiclassical trajectories are unstable and find that durations of the corresponding transitions are large.…
We theoretically investigate the kinetics of the folding transition of a single semiflexible polymer. In the folding transition, the growth rate decrease with an increase in the number of monomers in a collapsed domain, suggesting that the…
We analyse a one-dimensional model of hard particles, within ensembles of trajectories that are conditioned (or biased) to atypical values of the time-averaged dynamical activity. We analyse two phenomena that are associated with these…
Condensed ionic systems are described in the framework of a combined approach that takes into account both long-range and short-range interactions. Short-range interaction is expressed in terms of mean potentials and long-range interaction…
The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK…
In this article, we provide an account of analytical results related to the Tsallis thermodynamics that have been the subject matter of a lot of studies in the field of high-energy collisions. After reviewing the results for the classical…
The process referred to as "semi-convection" in astrophysics and "double-diffusive convection in the diffusive regime" in Earth and planetary sciences, occurs in stellar and planetary interiors in regions which are stable according to the…
We formulate an approximate thermodynamic theory of the phase transition in driven lattice gases with attractive nearest-neighbor interactions. We construct the van der Waals equation of state for a driven system where a nonequilibrium…
In the first paper of this series (Paper I) we computed time dependent simulations of multifluid shocks with chemistry and a transverse magnetic field frozen in the ions, using an adaptive moving grid. In this paper, we present new…
First-principles density-functional method is used to study the recently high-pressure synthesized compound PtC. It is confirmed by our calculations that the platinum carbide has a zinc-blende ground-state phase at zero pressure and the…