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Relativistic energy density functionals (EDF) have become a standard tool for nuclear structure calculations, providing a complete and accurate, global description of nuclear ground states and collective excitations. Guided by the medium…
Materials undergoing antiferroelectric/ferroelectric (AFE/FE) transitions are studied for possible applications that exploit the large volume, charge and entropy differences between the two states, such as electrocaloric cooling, energy…
The presence of oxygen vacancy, as well as ordering of vacancies plays an important role in determining the electronic, ionic and thermal transport properties of many transition metal oxide materials. Controlling the concentration of oxygen…
The performance of density functional theory (DFT) approximations for predicting materials thermodynamics is typically assessed by comparing calculated and experimentally determined enthalpies of formation from elemental phases, {\Delta}Hf.…
We present the results of a systematic study using the density functional theory (within the local density approximation) of the effects of biaxial strain and composition on the self-diffusion of Si and Ge in SiGe alloys diffusing by a…
We study a distribution of thermal states given by random Hamiltonians with a local structure. We show that the ensemble of thermal states monotonically approaches the unitarily invariant ensemble with decreasing temperature if all…
Atomic-scale calculations indicate that both stress effects and chemical binding contribute to the redistribution of solute in the presence of vacancy clusters in magnesium alloys. As the size of the vacancy cluster increases, chemical…
In this study Mo-Nb-Ta-W refractory high-entropy alloys (R-HEAs) have been studied for their phase stability for a wide temperature range (100 K to 2000 K). The equilibrium thermodynamic phases are determined by the changes in enthalpy and…
The dynamics of quantized vortices in rotating $^3$He-B is investigated in the low density (single-vortex) regime as a function of temperature. An abrupt transition is observed at $0.5 T_{\rm c}$. Above this temperature the number of vortex…
A theoretical model is developed that can accurately analyze the effects of thermal fluctuations in antiferromagnetic (AFM) nano-particles. The approach is based on Fourier series representation of the random effective field with cut-off…
A theory which uses data of the static pair-correlation function is developed to calculate quantities associated with the viscous slowing down of supercooled liquids. We calculate value of the energy fluctuations that determine the number…
Although many processes of nanostructure evolution in solids occur at elevated temperatures, basic data obtained from ground state energetics are used in the modeling of these phenomena. In order to illustrate the effect of phonon and…
Molecular dynamics simulations with separate thermostats for rotational and translational motions were used to study the effects of these degrees of freedom on the structure of water at a fixed density. To describe water molecules, we used…
The problems with an emergent approach to quantum statistical mechanics are discussed and shown to follow from some of the same sources as those of quantum measurement. A wavefunction of an N atom solid is described in the ground and…
The microscopic theory of atomic diffusion kinetics is used for f.c.c. substitutional solid solutions. Within this approach, the short-range order relaxation is due to the atomic migration. Experimental data on the time dependence of…
At high dissipation levels, vortex motion in a superconducting film has been observed to become unstable at a certain critical vortex velocity v*. At substrate temperatures substantially below Tc, the observed behavior can be accounted for…
The microscopic model of atomic diffusion is considered to describe the short-range order relaxation kinetics within the f.c.c.-Ni-Fe Permalloys. The model takes into account both the discrete and anisotropic characters of atomic jumps…
By combination of two independent approaches, nuclear resonant inelastic X-ray scattering and first-principles calculations in the framework of density functional theory, we determine the element-resolved vibrational density of states in…
It is frequently assumed that in the limit of vanishing cooling rate, the glass transition phenomenon becomes a thermodynamic transition at a temperature $T_{K}$. However, with any finite cooling rate, the system falls out of equilibrium at…
We conduct dislocation dynamics (DD) simulations of Fe periodic single crystals under tensile load at several high strain rates and temperatures. The simulations are enabled by the recent development of temperature-dependent dislocation…