期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 146, 期 -, 页码 287-302出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2017.12.054
关键词
Copper; Iron; Kinetic Monte Carlo; Surface diffusion; Rigid lattice; Migration barriers; Atomic jumps
资金
- CERN under the K-contract [KE2488/BE/CLIC]
- CERN K-contract
- doctoral program MATRENA of the University of Helsinki
- Academy of Finland [285382, 269696]
- MEPhI Academic Excellence Project - Russia [02.a03.21.0005]
- Estonian Research Council [PUT 57, PUT 1372]
Atomistic rigid lattice Kinetic Monte Carlo is an efficient method for simulating nano-objects and surfaces at timescales much longer than those accessible by molecular dynamics. A laborious part of constructing any Kinetic Monte Carlo model is, however, to calculate all migration barriers that are needed to give the probabilities for any atom jump event to occur in the simulations. One of the common methods of barrier calculations is Nudged Elastic Band. The number of barriers needed to fully describe simulated systems is typically between hundreds of thousands and millions. Calculations of such a large number of barriers of various processes is far from trivial. In this paper, we will discuss the challenges arising during barriers calculations on a surface and present a systematic and reliable tethering force approach to construct a rigid lattice barrier parameterization of face-centred and body-centred cubic metal lattices. We have produced several different barrier sets for Cu and for Fe that can be used for KMC simulations of processes on arbitrarily rough surfaces. The sets are published as Data in Brief articles and available for the use. (C) 2018 The Authors. Published by Elsevier B.V.
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