Efficient energy basin finding method for atomistic kinetic Monte Carlo models

被引：6

作者：

Dokukin, S. A. ^{[1
]}

Kolesnikov, S. V. ^{[1
]}

Saletsky, A. M. ^{[1
]}

机构：

[1] Lomonosov Moscow State Univ, Fac Phys, Moscow 119991, Russia

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2018年 / 155卷

关键词：

Kinetic Monte Carlo acceleration; Numerical simulation; Modeling; Pt-Cu alloy; TRANSITION-METALS; CU(001) SURFACE; DIFFUSION; GROWTH; SIMULATIONS; ALGORITHMS; CU(111); ISLANDS; CHAINS;

D O I：

10.1016/j.commatsci.2018.08.045

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Presence of energy basins significantly slows down simulations with the kinetic Monte Carlo (kMC) method. Various methods of the kMC acceleration are available nowadays, but all of them require efficient energy basin finding algorithm. We present the algorithm providing significant acceleration of the kMC calculations. Use of the acceleration speeds up calculations and allows to reach experimental timescales in simulations. During the simulation of the Pt/Cu(111) surface alloy formation the acceleration is greater than 5000 times. Results of our simulation qualitatively agree with experiment.

引用

页码：209 / 215

页数：7

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