Data sets of migration barriers for atomistic Kinetic Monte Carlo simulations of Cu self-diffusion via first nearest neighbour atomic jumps

Atomistic rigid lattice Kinetic Monte Carlo (KMC) is an efficient method for simulating nano-objects and surfaces at timescales much longer than those accessible by molecular dynamics. A laborious and non-trivial part of constructing any KMC model is, however, to calculate all migration barriers tha...

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Detalhes bibliográficos
Publicado no:Data Brief
Main Authors: Baibuz, Ekaterina, Vigonski, Simon, Lahtinen, Jyri, Zhao, Junlei, Jansson, Ville, Zadin, Vahur, Djurabekova, Flyura
Formato: Artigo
Idioma:Inglês
Publicado em: Elsevier 2018
Assuntos:
Materials Science
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5988389/
https://ncbi.nlm.nih.gov/pubmed/29876431
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.dib.2018.01.066
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