Related papers: Prediction of defect properties in concentrated so…
We study the contribution of advection by thermal velocity fluctuations to the effective diffusion coefficient in a mixture of two identical fluids. The steady-state diffusive flux in a finite system subject to a concentration gradient is…
We present the first theoretical study of transport properties of Weyl semimetals with point defects. Focusing on a class of time-reversal symmetric Weyl lattice models, we show that dilute lattice vacancies induce a finite density of…
On the basis of local nonequilibrium approach, the one-dimensional model of the solute diffusion during rapid solidification of the binary alloy in the semi-infinite volume is considered. Within the scope of the model it is supposed that…
The measurement of the electronic structure of metal alloys is hampered by the in-applicability of conventional quantum oscillation measurements owing to electron scattering by thermal or alloy disorder. Recent advancements in the study of…
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…
First-principles calculations are combined with a statistical-mechanical model to predict the equilibrium point-defect concentrations in the refractory carbides TaC and HfC as a function of temperature and chemical composition. Several…
We report computational uncertainties in Boltzmann Transport Equation (BTE)-based lattice thermal conductivity prediction of 50 diverse semiconductors from the use of different BTE solvers (ShengBTE, Phono3Py, and in-house code) and…
We have used the indium/copper surface alloy to study the dynamics of surface vacancies on the Cu(001) surface. Individual indium atoms that are embedded within the first layer of the crystal, are used as probes to detect the rapid…
Nonstoichiometric ceria(CeO$_{2-\delta}$) is a candidate reaction medium to facilitate two step water splitting cycles and generate hydrogen. Improving upon its thermodynamic suitability through doping requires an understanding of its…
A simple manner to describe the diffusive relaxation of a colloidal fluid adsorbed in a porous medium is to model the porous medium as a set of spherical particles fixed in space at random positions with prescribed statistical structural…
Mass transport of impurities immersed in a confined quasi-two-dimensional moderately dense granular gas of inelastic hard spheres is studied. The effect of the confinement on granular particles is modeled through a collisional model (the…
We study quantum transport after an inhomogeneous quantum quench in a free fermion lattice system in the presence of a localised defect. Using a new rigorous analytical approach for the calculation of large time and distance asymptotics of…
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…
We employed first-principles calculations to investigate the thermoelectric transport properties of the compound As$_2$Se$_3$. Early experiments and calculations have indicated that these properties are controlled by a kind of native defect…
A procedure is presented to estimate the diffusion coefficient of a uniform patch of argon gas in a uniform background of helium gas. Molecular Dynamics (MD) simulations of the two gases interacting through the Lennard-Jones potential are…
Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…
We measured thermal conductivity, k, thermoelectric power, S, and dc electric conductivity, sigma, of La_{5/8-x}Pr_{x}Ca_{3/8}MnO_{3}, showing an intricate interplay between metallic ferromagnetism (FM) and charge ordering (CO) instability.…
A theoretical approach to describing transport of an entire ensemble of clusters with different sizes as a single species in gas has been developed. The major assumption is an existence of local partial chemical equilibrium between the…
High-entropy alloys (HEAs) composed of multiple principal elements have been shown to offer improved radiation resistance over their elemental or dilute-solution counterparts. Using NiCoFeCrMn HEA as a model, here we introduce carbon and…
High-entropy alloys (HEAs) stand out between multi-component alloys due to their attractive microstructures and mechanical properties. In this investigation, molecular dynamics (MD) simulation and machine learning were used to ascertain the…