Cargando…

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...

Descripción completa

Detalles Bibliográficos
Autores principales: Baibuz, Ekaterina, Vigonski, Simon, Lahtinen, Jyri, Zhao, Junlei, Jansson, Ville, Zadin, Vahur, Djurabekova, Flyura
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2018
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
_version_ 1783329272694308864
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
work_keys_str_mv AT baibuzekaterina datasetsofmigrationbarriersforatomistickineticmontecarlosimulationsofcuselfdiffusionviafirstnearestneighbouratomicjumps
AT vigonskisimon datasetsofmigrationbarriersforatomistickineticmontecarlosimulationsofcuselfdiffusionviafirstnearestneighbouratomicjumps
AT lahtinenjyri datasetsofmigrationbarriersforatomistickineticmontecarlosimulationsofcuselfdiffusionviafirstnearestneighbouratomicjumps
AT zhaojunlei datasetsofmigrationbarriersforatomistickineticmontecarlosimulationsofcuselfdiffusionviafirstnearestneighbouratomicjumps
AT janssonville datasetsofmigrationbarriersforatomistickineticmontecarlosimulationsofcuselfdiffusionviafirstnearestneighbouratomicjumps
AT zadinvahur datasetsofmigrationbarriersforatomistickineticmontecarlosimulationsofcuselfdiffusionviafirstnearestneighbouratomicjumps
AT djurabekovaflyura datasetsofmigrationbarriersforatomistickineticmontecarlosimulationsofcuselfdiffusionviafirstnearestneighbouratomicjumps