相关论文: Vacancy clustering and diffusion in silicon: Kinet…

We present results of kinetic lattice Monte Carlo (KLMC) simulations of substitutional arsenic diffusion in silicon mediated by lattice vacancies. Large systems are considered, with 1000 dopant atoms and long range \textit{ab initio}…

In this work, the effect of fluctuations in a disordered square lattice on diffusion of a test particle is studied using kinetic Monte Carlo simulations. Diffusion is relevant to a wide variety of problems, both within physics and outside…

The Kinetic Monte Carlo (KMC) method has become an important tool for examination of phenomena like surface diffusion and thin film growth because of its ability to carry out simulations for time scales that are relevant to experiments. But…

Nobel metals that are deposited on a polymer surface exhibit surface diffusion and diffusion into the bulk. At the same time the metal atoms tend to form clusters because their cohesive energy is about two orders of magnitude higher than…

The stability properties of vacancy clusters in hexagonal close-packed Zr, cavities and dislocation loops, are investigated at the atomic scale, with a modeling approach based on density functional theory and empirical potentials.…

The mobility of vacancies in alloys may limit dislocation climb. Using a combined density functional theory and kinetic Monte Carlo approach we investigate vacancy diffusion in Ni-Re, Ni-W, and Ni-Ta binary alloys up to 10 at.% solute…

Binary mixtures of hard-spheres with different diameters and square-well attraction between different particles are studied by theory and Monte Carlo simulations. In our mesoscopic theory, local fluctuations of the volume fraction of the…

We study dynamical properties of the one- and two-dimensional Falicov-Kimball model using lattice Monte Carlo simulations. In particular, we calculate the spreading of charge correlations in the equilibrium model and after an interaction…

We expand on a recent study of a lattice model of interacting particles [Phys. Rev. Lett. 111, 110601 (2013)]. The adsorption isotherm and equilibrium fluctuations in particle number are discussed as a function of the interaction. Their…

Prediction of solute clustering kinetics in aged multicomponent alloys requires a quantitative understanding of complex vacancy-cluster interactions across multiple scales. Here, we develop an integrated computational framework combining…

Molecular dynamics simulation is used to study vacancy cluster formation in $\beta$- and $\alpha$-$Si_3N_4$ with varying vacancy contents (0 - 25.6 at%). Vacancies are randomly created in supercells, which were subsequently heat-treated for…

Vacancy diffusion and clustering processes in body-centered-cubic (bcc) Fe are studied using the kinetic activation-relaxation technique (k-ART), an off-lattice kinetic Monte Carlo method with on-the-fly catalog building capabilities. For…

Using a method Raman of spectroscopy and considering a non-uniformity of allocation of vacancies in a monocrystal, it is shown that lines with the small intensity (caused by presence of vacancies) have a major intensity in the sample of a…

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…

A microscopic model of adsorption in cluster forming systems with competing interaction is considered. The adsorption process is described by the master equation and modelled by a kinetic Monte Carlo method. The evolution of the particle…

Using molecular dynamics simulations we investigate the finite-size dependence of the dynamical properties of a diatomic supercooled liquid. The simplicity of the molecule permits us to access the microsecond time scale. We find that the…

Diffusion in the crowded environments of the biological membranes or materials interfaces often involves intermittent binding to surface proteins or defects. To account for this situation we study a 2-dimensional lattice gas in a field of…

Using kinetic Monte Carlo simulations and a bond-counting ansatz, thermal stability and diffusion of an adatom island on a crystal surface are studied. At low temperatures, the diffusion constant $D$ is found to decrease for a wide range of…

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…

Back-diffusion is the phenomenon by which random walkers revisit binding sites on a lattice. This phenomenon must occur on interstellar dust particles, slowing down dust-grain reactions, but it is not accounted for by standard rate-equation…