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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...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Elsevier
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5988389/ https://www.ncbi.nlm.nih.gov/pubmed/29876431 http://dx.doi.org/10.1016/j.dib.2018.01.066 |
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author | Baibuz, Ekaterina Vigonski, Simon Lahtinen, Jyri Zhao, Junlei Jansson, Ville Zadin, Vahur Djurabekova, Flyura |
author_facet | Baibuz, Ekaterina Vigonski, Simon Lahtinen, Jyri Zhao, Junlei Jansson, Ville Zadin, Vahur Djurabekova, Flyura |
author_sort | Baibuz, Ekaterina |
collection | PubMed |
description | 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 that are needed to give the probabilities for any atom jump event to occur in the simulations. We have calculated three data sets of migration barriers for Cu self-diffusion with two different methods. The data sets were specifically calculated for rigid lattice KMC simulations of copper self-diffusion on arbitrarily rough surfaces, but can be used for KMC simulations of bulk diffusion as well. |
format | Online Article Text |
id | pubmed-5988389 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | Elsevier |
record_format | MEDLINE/PubMed |
spelling | pubmed-59883892018-06-06 Data sets of migration barriers for atomistic Kinetic Monte Carlo simulations of Cu self-diffusion via first nearest neighbour atomic jumps Baibuz, Ekaterina Vigonski, Simon Lahtinen, Jyri Zhao, Junlei Jansson, Ville Zadin, Vahur Djurabekova, Flyura Data Brief Materials Science 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 that are needed to give the probabilities for any atom jump event to occur in the simulations. We have calculated three data sets of migration barriers for Cu self-diffusion with two different methods. The data sets were specifically calculated for rigid lattice KMC simulations of copper self-diffusion on arbitrarily rough surfaces, but can be used for KMC simulations of bulk diffusion as well. Elsevier 2018-01-31 /pmc/articles/PMC5988389/ /pubmed/29876431 http://dx.doi.org/10.1016/j.dib.2018.01.066 Text en © 2018 The Authors http://creativecommons.org/licenses/by-nc-nd/4.0/ This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/). |
spellingShingle | Materials Science Baibuz, Ekaterina Vigonski, Simon Lahtinen, Jyri Zhao, Junlei Jansson, Ville Zadin, Vahur Djurabekova, Flyura Data sets of migration barriers for atomistic Kinetic Monte Carlo simulations of Cu self-diffusion via first nearest neighbour atomic jumps |
title | Data sets of migration barriers for atomistic Kinetic Monte Carlo simulations of Cu self-diffusion via first nearest neighbour atomic jumps |
title_full | Data sets of migration barriers for atomistic Kinetic Monte Carlo simulations of Cu self-diffusion via first nearest neighbour atomic jumps |
title_fullStr | Data sets of migration barriers for atomistic Kinetic Monte Carlo simulations of Cu self-diffusion via first nearest neighbour atomic jumps |
title_full_unstemmed | Data sets of migration barriers for atomistic Kinetic Monte Carlo simulations of Cu self-diffusion via first nearest neighbour atomic jumps |
title_short | Data sets of migration barriers for atomistic Kinetic Monte Carlo simulations of Cu self-diffusion via first nearest neighbour atomic jumps |
title_sort | data sets of migration barriers for atomistic kinetic monte carlo simulations of cu self-diffusion via first nearest neighbour atomic jumps |
topic | Materials Science |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5988389/ https://www.ncbi.nlm.nih.gov/pubmed/29876431 http://dx.doi.org/10.1016/j.dib.2018.01.066 |
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