Related papers: Tuned Vacancy Diffusion by Mn via Anomalous Friede…
The Nabarro-Herring (N-H) diffusional creep theory postulates the vacancy-mediated transport of atoms under a stress gradient as the creep mechanism under low-stress and high-temperature conditions. In multicomponent alloys, we premise that…
Diffusion of native defects such as vacancies and their interactions with impurities are fundamental in semiconductor crystal growth, device processing, and long-term aging of equilibration and transient diffusion of vacancies are rarely…
Kinetic Monte Carlo models parameterized by first principles calculations are widely used to simulate atomic diffusion. However, accurately predicting the activation energies for diffusion in substitutional alloys remains challenging due to…
Motivated by frequently reported deviations from stoichiometry in cubic transition metal nitride (TMNx) thin films, the effect of N-vacancy concentration on the elastic properties of cubic TiNx, ZrNx, VNx, NbNx, and MoNx (0.72<x<1.00) is…
We report on the formation of the high-energy empty-state resonance in the electronic spectrum of the iron adatom on the Pt(111) surface. By using the combination of the first-principles methods and the finite-temperature exact…
When immersed in a see of cold electrons, local impurities give rise to density modulations known as Friedel oscillations. In spite of the generality of this phenomenon, the exact shape of these modulations is usually computed only for…
One of issues arising in materials science is a behavior of non-equilibrium point defects in the atomic lattice, which defines the rates of chemical reactions and relaxation processes as well as affects the physical properties of solids. It…
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…
Manipulating oxygen vacancies in strongly correlated rare-earth nickelate perovskites (RNiO$_3$) enables the tuning of their elusive metal-insulator transition (MIT), providing a better handle for control over their electronic properties.…
Like in any other semiconductor, point defects in transition-metal dichalcogenides (TMDs) are expected to strongly impact their electronic and optical properties. However, identifying defects in these layered two-dimensional materials has…
High-entropy alloys (HEAs) are attracting attention due to their exceptional properties, such as enhanced mechanical toughness, superconducting robustness, and thermoelectric performance. Numerous HEAs have been developed for diverse…
We have applied the many-body ab-initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure, and the energetics of the oxygen vacancy, zinc interstitial and hydrogen impurities in ZnO. We show that DMC is…
Refractory high-entropy alloys (RHEAs) have emerged as promising candidates for extreme high-temperature applications, for example, in next-generation turbines and nuclear reactors. In such applications, atomic diffusion critically governs…
Charge transfer in concentrated alloys governs their structural stability and functional response, and can be strongly perturbed by lattice defects. In high-entropy alloys, the interaction between edge dislocations and volume misfit plays a…
A combination of high-resolution x-ray diffraction and a new technique of x-ray standing wave uorescence at grazing incidence is employed to study the structure of (Ga,Mn)As diluted magnetic semiconductor and its changes during post-growth…
We consider the time dependent dispersion properties of overdamped tracer particles diffusing in a one dimensional periodic potential under the influence of an additional constant tilting force $F$. The system is studied in the region where…
We study Mn substitution for Ti in BaTiO3 with and without compensating oxygen vacancies using density functional theory (DFT) in combination with dynamical mean field theory (DMFT). We find strong charge and spin fluctuations. Without…
Application of fractional calculus to the description of anomalous diffusion and relaxation processes in complex media provided one of the most impressive impulses to the development of statistical physics during the last decade. In…
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…
Diffusion is a fundamental physical phenomenon with critical applications in fields such as metallurgy, cell biology, and population dynamics. While standard diffusion is well-understood, anomalous diffusion often requires complex non-local…