Related papers: Point defect evolution under irradiation: finite s…
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 a fusion or advanced fission reactor, high energy neutrons induce the formation of extended defect clusters in structural component materials, degrading their properties over time. Such damage can be partially recovered via a thermal…
A simple, discrete, parametric model is proposed to describe conditional (correlated) deposition of particles on a surface and formation of a connecting (percolating) cluster. The surface changes spontaneously its properties (phase…
We present time-dependent models of the accretion disks created during compact object mergers, focusing on the energy available from accretion at late times and the composition of the disk and its outflows. We calculate the dynamics near…
Based on the parameters from published ab-inito theoretical and experimental studies, and combining Molecular Dynamics (MD) and kinetic Monte Carlo (KMC) simulations, a framework of multi-scale modeling is developed to investigate the…
We consider the dynamics of pattern formation in a system of point defects under sustained irradiation within the framework of the rate theory. In our study we generalize the standard approach taking into account a production of defects by…
Voids develop in crystalline materials under energetic particle irradiation, as in nuclear reactors. Understanding the underlying mechanisms of void nucleation and growth is of utmost importance as it leads to dimensional instability of the…
Pairwise collisions between terrestrial embryos are the dominant means of accretion during the last stage of planet formation. Hence, their realistic treatment in N-body studies is critical to accurately model the formation of terrestrial…
A cluster dynamics (CD) model has been developed to investigate the nucleation and growth of point defect clusters, i.e., interstitial prismatic loops and nanoscale and sub-nanoscale voids, in ThO2 during irradiation by energetic particles.…
In this comprehensive and detailed study, vacancy-mediated self-diffusion of A- and B-elements in 'triple-defect' B2-ordered ASB(1-S) binaries is simulated by means of a kinetic Monte Carlo (KMC) algorithm involving atomic jumps to…
We study the topological configurations and dynamics of individual point defect vacancies and interstitials in a two-dimensional colloidal crystal. Our Brownian dynamics simulations show that the diffusion mechanism for vacancy defects…
An atomistically informed mean field cluster dynamics model has been presented to investigate the nucleation and growth of defect loops in irradiated {\alpha}-U. TEM analysis of neutron irradiated {\alpha}-U shows the evolution of SIA and…
We study how the two-point density correlation properties of a point particle distribution are modified when each particle is divided, by a stochastic process, into an equal number of identical "daughter" particles. We consider generically…
Object kinetic Monte Carlo simulations were performed to study the impact of varying dose rate and grain size up to a dose of 1.0 dpa in pure, polycrystalline tungsten, subjected to a neutron irradiation having a PKA spectrum corresponding…
We show that real model sets with real internal spaces are determined, up to translation and changes of density zero by their two- and three-point correlations. We also show that there exist pairs of real (even one dimensional) aperiodic…
The presence of defects in solids formed by active particles breaks their discrete translational symmetry. As a consequence, many of their properties become space-dependent and different from those characterizing perfectly ordered…
The properties of template-directed nucleation are studied close to the transition where full nucleation control is lost and additional nucleation occurs beyond the pre-patterned regions. First, kinetic Monte Carlo simulations are performed…
We introduce and explore "paired" cosmological simulations. A pair consists of an A and B simulation with initial conditions related by the inversion $\delta_A(x, t_{initial})=-\delta_B(x,t_{initial})$ (underdensities substituted for…
We have used tight-binding molecular-dynamics simulations to investigate the role of point defects (vacancies and interstitials) on structural relaxation in amorphous silicon. Our calculations give unambiguous evidence that point defects…
We present a study of diffusion of small tagged particles in a solvent, using mode coupling theory (MCT) analysis and computer simulations. The study is carried out for various interaction potentials. For the first time, using MCT, it is…