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Defect concentrations in semiconductors are strongly influenced by thermal history during growth and cooldown, yet most defect calculations assume either instantaneous quenching from high temperature or that full-equilibrium is maintained -…
The relative stability of SiC polytypes, changing with temperature, has been considered a paradox for about thirty years, due to discrepancies between theory and experiments. Based on ab-initio calculations including van der Waals…
The very good performance of modern density functional theory for molecular geometries and harmonic vibrational frequencies has been well established. We investigate the performance of density functional theory (DFT) for quartic force…
We develop a finite temperature perturbation theory (beyond the mean field) for a Bose-condensed gas and calculate temperature-dependent damping rates and energy shifts for Bogolyubov excitations of any energy. The theory is generalized for…
Vacancy mechanism plays a dominant role in the atomic migration when a close-packed disordered alloy undergoes ordering transition. However, the calculation of thermal vacancy formation energies (VFEs) of random solid solutions is usually…
We study the applicability of the finite temperature effective potential in the equation of motion of a homogeneous "misaligned" scalar condensate $\varphi$, and find important caveats that severely restrict its domain of validity: i:) the…
We report a study of the temperature and stress dependence of the friction associated with a relative motion of two masses of solid $^4$He in contact. The situation where "two masses" coupled only by friction exists emerges spontaneously…
We report results on electronic transport properties of liquid Fe-S alloys at conditions of planetary cores, computed by first-principle techniques in the Kubo-Greenwood formalism. We describe a combined effect of resistivity saturation due…
A parallel pseudospectral code for the direct numerical simulation (DNS) of isotropic turbulence has been developed. The code has been extensively benchmarked using established results from literature. The code has been used to conduct a…
The Equation of State of Quantum Chromodynamics with $N_f=3$ flavours is determined non-perturbatively with a precision of about $0.5\%-1.0\%$ in the range of temperatures between 3 GeV and 165 GeV. The computation is carried out by…
The uniform electron gas at finite temperature is of high current interest for warm dense matter research. The complicated interplay of quantum degeneracy and Coulomb coupling effects is fully contained in the pair distribution function or,…
We report the effects of lattice dynamics on thermodynamic stability of binary $R_{1-x}$Fe$_x$ $(0<x<1)$ compounds ($R$: rare-earth elements, Y, Ce, Nd, Sm, and Dy) at finite temperature predicted by first-principles calculation based on…
This paper shows how to shrink extremum estimators towards inequality constraints motivated by economic theory. We propose an Inequality Constrained Shrinkage Estimator (ICSE) which takes the form of a weighted average between the…
The transverse field Ising chain (TFIC) model is ideally suited for testing the fundamental ideas of quantum phase transitions, because its well-known $T=0$ ground state can be extrapolated to finite temperatures. Nonetheless, the lack of…
We simulate dynamic mechanical analysis experiments for the Kob-Andersen binary Lennard-Jones system. For this, the SLLOD algorithm with time-dependent strain rates is applied to give a sinusoidally varying strain at different densities and…
For several decades, experimental and computational studies have been used to investigate the potential functional role of knots in protein structures. A property that has attracted considerable attention is thermal stability, i.e., the…
With increasing installation of wind and solar generation, conventional synchronous generators in power systems are gradually displaced resulting in a significant reduction in system inertia. Maintaining system frequency within acceptable…
We present a surface stacking fault (SSF) energy approach to predicting defect nucleation from the surfaces of surface-dominated nanostructure such as FCC metal nanowires. The approach leads to a criteria that predicts the initial yield…
For electronic systems with multi-reference (MR) character, Kohn-Sham density functional theory (KS-DFT) with the conventional exchange-correlation (xc) energy functionals can lead to incorrect spin densities and related properties. For…
Although Boltzmann's definition of entropy, and, hence, the existence of negative temperatures, are widely accepted, we will show scenarios which apparently at a first glance are inconsistent with our normal notion of thermodynamics. This…