相关论文: Self-learning kinetic Monte Carlo Simulations of S…

The reliability of kinetic Monte Carlo (KMC) simulations depends on accurate transition rates. The self-learning KMC method (Trushin et al 2005 Phys. Rev. B 72 115401) combines the accuracy of rates calculated from a realistic potential…

We present a novel way of performing kinetic Monte Carlo simulations which does not require an {\it a priori} list of diffusion processes and their associated energetics and reaction rates. Rather, at any time during the simulation,…

We studied self-diffusion of small 2D Ni islands (consisting of up to 10 atoms) on Ni (111) surface using a self-learning kinetic Monte Carlo (SLKMC-II) method with an improved pattern-recognition scheme that allows inclusion of both fcc…

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…

While the self-learning kinetic Monte Carlo (SLKMC) method enables the calculation of transition rates from a realistic potential, implementations of it were usually limited to one specific surface orientation. An example is the fcc (111)…

We report on early stages of submonolayer Ag island coarsening on Ag(111) surface at room temperature ($300$ K) carried out using realistic kinetic Monte Carlo (KMC) simulations. We find that during early stages, coarsening proceeds as a…

Diffusion of small two dimensional Cu islands (containing up to 10 atoms) on Cu(111) has been studied using the newly developed self-learning Kinetic Monte Carlo SLKMC method. It is based on a database of diffusion processes and their…

The diffusion of two dimensional adatom islands (up to 100 atoms) on Cu(111) has been studied, using the self-learning Kinetic Monte Carlo (SLKMC) method [1]. A variety of multiple- and single-atom processes are revealed in the simulations,…

In our earlier study of Ag island coarsening on Ag(111) surface using kinetic Monte Carlo (KMC) simulations we found that during early stages coarsening proceeds as a sequence of selected island sizes resulting in peaks and valleys in the…

We report developments of the kinetic Monte Carlo (KMC) method with improved accuracy and increased versatility for the description of atomic diffusivity on metal surfaces. The on-lattice constraint built into our recently proposed…

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…

Simulation studies are undertaken for the system Ag/Au(100) by means of grand canonical Monte Carlo applied to a large lattice system. The interactions are calculated using the embedded atom model. The formation of adsorbed Ag phases of low…

If a stochastic system during some periods of its evolution can be divided into non-interacting parts, the kinetics of each part can be simulated independently. We show that this can be used in the development of efficient Monte Carlo…

A growth model and parameters obtained in our previous experimental (scanning tunneling microscopy, KMC) and theoretical (kinetic Monte Carlo simulations, KMC) studies of Ag/Si(111)-(7x7) heteroepitaxy were used to optimise growth…

Vacancy-mediated diffusion of an Al atom in pure Mg matrix is studied using the atomistic, on-lattice self-learning kinetic Monte Carlo (SLKMC) method. Activation barriers for vacancy-Mg and vacancy-Al atom exchange processes are calculated…

Scanning tunneling microscopy combined with molecular dynamics simulations reveal a dislocation-mediated island diffusion mechanism for Cu on Ag(111), a highly mismatched system. Cluster motion is tracked with atomic precision at multiple…

We present Monte Carlo simulations for the size and temperature dependence of the diffusion coefficient of adatom islands on the Cu(100) surface. We show that the scaling exponent for the size dependence is not a constant but a decreasing…

While it is known that alloy components can segregate to grain boundaries (GBs), and that the atomic mobility in GBs greatly exceeds the atomic mobility in the lattice, little is known about the effect of GB segregation on GB diffusion.…

Using density-functional theory with the local-density approximation and the generalized gradient approximation we compute the energy barriers for surface diffusion for Ag on Pt(111), Ag on one monolayer of Ag on Pt(111), and Ag on Ag(111).…

We present here a summary of some recent techniques used for atomistic studies of thin film growth and morphological evolution. Specific attention is given to a new kinetic Monte Carlo technique in which the usage of unique labeling schemes…