Related papers: First principles evaluation of phase stability in …
The thermodynamic stabilities of various phases of the nitrides of the platinum metal elements are systematically studied using density functional theory. It is shown that for the nitrides of Rh, Pd, Ir and Pt two new crystal structures, in…
First-order phase transitions are commonly associated with a discontinuous behavior of some of the thermodynamic variables and the presence of a latent heat. In the present study it is shown that this is not necessarily the case. Using…
SnxSey crystalline compounds consisting of Sn and Se atoms of varying composition are systematically investigated at pressures from 0 to 100 GPa using the first-principles evolutionary crystal structure search method based on density…
Herein, we compare the thermal vibrations of atoms in select ternary carbides with the formula Mn+1AXn ("MAX phases," M = Ti, Cr; A = Al, Si, Ge; X = C, N) as determined from first principles phonon calculations to those obtained from…
It is quite intriguing to investigate the transition from a topological insulator (TI) phase to topological crystalline insulator (TCI) phase in a material as the latter has an advantage over the former in controlled device applications.…
The phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several…
In the substitutionally disordered narrow-gap semiconductor Pb_{1-x}Ge_xTe, a finite-temperature cubic-rhombohedral transition appears above a critical concentration $x \approx 0.005$. As a first step towards a first-principles…
Thermodynamics of a spin-1 Bose gas with ferromagnetic interactions are investigated via the mean-field theory. It is apparently shown in the specific heat curve that the system undergoes two phase transitions, the ferromagnetic transition…
We present experimental evidence for a first-order freezing/melting phase transition in a nonequilibrium system -- an oscillated two-dimensional isobaric granular fluid. The steady-state transition occurs between a gas and a crystal and is…
Both SnS and SnSe have been experimentally and theoretically confirmed as topological crystalline insulators in native rocksalt structure. Here, phononic structure, thermodynamical properties and temperature dependent electron-phonon…
An exactly solvable model describing the low density limit of the spin-1 bosons in a one-dimensional optical lattice is proposed. The exact Bethe ansatz solution shows that the low energy physics of this system is described by a quantum…
We explore the topological behavior of the binary Zintl phase of the alkaline earth metals based compounds Sr$_2$Pb and Sr$_2$Sn using both standard and hybrid density functional theory. It is found that Sr$_2$Pb lies on the verge of a…
First-principles alloy theory is used to establish the $\gamma$-surface of Fe-Cr-Ni alloys as function of chemical composition and temperature. The theoretical stacking fault energy (SFE) versus chemistry and temperature trends agree well…
First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…
The transformation between the metallic ($\beta$) and semi-conducting ($\alpha$) allotropes of tin is still not well understood. The phase transition temperature stated in the literature, 286.2 K, seems to be inconsistent with recent…
In alloy solidification, the transport processes of heat and solute result in morphological instability of the interface, forming different patterns of solidification structure and determining the mechanical properties of components. As the…
Thermodynamic properties of a system of interacting boson particles and antiparticles at finite temperatures are studied within the framework of the thermodynamically consistent Skyrme-like mean-field model. The mean field contains both…
The Fe-Si-O ternary system, central to modeling the interiors of terrestrial planets, remains poorly constrained at Terapascal (TPa) pressures characteristic of super-Earth mantles. Using a combination of crystal-structure prediction and ab…
A combination of theoretical calculation and the experimental synthesis to explore the new ternary compound is demonstrated in the Sr-Pt-Bi system. Since Pt-Bi is considered as a new critical charge-transfer pair for superconductivity, it…
In this paper we consider a one-dimensional one-phase Stefan problem corresponding to the solidification process of a semi-infinite material with a convective boundary condition at the fixed face. The exact solution of this problem,…