Related papers: Ab-initio molecular dynamics simulation of hydroge…
Helium diffusion in metals is the basic requirement of nucleation and growth of bubble, which gives rise to adverse degradation effects on mechanical properties of structural materials in reactors under irradiation. Lattice based Kinetic…
Molecular dynamics (MD) simulations are performed to investigate the thermal and mass accommodation coefficients (TAC and MAC, respectively) for the combination of iron(-oxide) and air. The obtained values of TAC and MAC are then used in a…
The diffusion path and diffusivity of oxygen in crystalline silicon are computed using an empirical interatomic potential which was recently developed for modelling the interactions between oxygen and silicon atoms. The diffusion path is…
We investigate the mechanisms involved in the thermomigration of interstitial hydrogen in metals. Using irreversible thermodynamics, we develop a comprehensive mechanistic model to capture the controlling effects. Crucially, through…
We have developed a machine-learning potential that accurately models the behavior of iron under the conditions of Earth's core. By performing numerous nanosecond scale equilibrium molecular dynamics simulations, the viscosities of liquid…
Atomic diffusion in solids is an important process in various phenomena. However, atomistic simulations of diffusion processes are confronted with the timescale problem: the accessible simulation time is usually far shorter than that of…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
We calculated diffusion timescales for Ca, Mg, Fe in hydrogen atmosphere white dwarfs with temperatures between 5000 and 25000 K. With these timescales we determined accretion rates for a sample of 38 DAZ white dwarfs from the recent…
Isolated hydrogen, deuterium, and muonium in diamond have been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 100 to…
Diffusion of interstitial alloying elements like H, O, C, and N in metals and their continuous relocation and interactions with their microstructures have crucial influences on metals properties. However, besides limitations in experimental…
New interlayer intermolecular potential model was proposed and it represented ``ABAB'' staking of graphite. Hydrogen atom sputtering on graphite surface was investigated using molecular dynamics simulation. In the initial short time period,…
Thermophysical properties of hydrogen, helium, and hydrogen-helium mixtures have been investigated in the warm dense matter regime at electron number densities ranging from $6.02\times10^{29}\sim2.41\times10^{30}$/m$^{3}$ and temperatures…
A theoretical investigation of the microscopic mechanisms provided the transient enhanced diffusion of boron atoms during rapid thermal annealing of silicon substrates doped by high fluence ion implantation was carried out. To compare the…
We use new equations for the interstitial impurity diffusion fluxes under strain to study impurity atom redistribution in the vicinity of dislocations. Two levels of simulation are applied. The first one is evaluation of coefficients that…
The paper presents an analytical theory quantitatively describing the heterogeneous combustion of nonvolatile (metal) particles in the diffusion-limited regime. It is assumed that the particle is suspended in an unconfined, isobaric,…
A key ingredient of hydrodynamical modeling of relativistic heavy ion collisions is thermal initial conditions, an input that is the consequence of a pre-thermal dynamics which is not completely understood yet. In the paper we employ a…
This paper presents an experimental and theoretical study of the distribution of carbon atoms in the octahedral interstitial sites of the face-centered cubic (fcc) phase of the iron-carbon system. The experimental part of the work consists…
Utilizing a simplified quantum model approach, the low-energy inelastic collision processes between yttrium atoms (ions) and hydrogen atoms have been studied. Rate coefficients corresponding to the mutual neutralization, ion-pair formation,…
We give arguments that in the 1+1 dimensional abelian Higgs model the classical approximation can be good for the leading high temperature behavior of real time processes. The Chern-Simons diffusion rate (`sphaleron rate') is studied…
It has been shown by means of impurity diffusion simulation that ion-implanted boron redistribution at the annealing temperatures 800^{\circ}C and lower is governed by the long-range migration of nonequilibrium impurity interstitials…