Data sets of migration barriers for atomistic Kinetic Monte Carlo simulations of Fe self-diffusion

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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Bibliografiska uppgifter
I publikationen:Data Brief
Huvudupphovsmän: Baibuz, Ekaterina, Vigonski, Simon, Lahtinen, Jyri, Zhao, Junlei, Jansson, Ville, Zadin, Vahur, Djurabekova, Flyura
Materialtyp: Artigo
Språk:Inglês
Publicerad: Elsevier 2018
Ämnen:
Materials Science
Länkar:https://ncbi.nlm.nih.gov/pmc/articles/PMC5997586/
https://ncbi.nlm.nih.gov/pubmed/29900356
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.dib.2018.04.060
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