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

Research output: Contribution to journalArticleScientificpeer-review

Abstract

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.
Original languageEnglish
JournalData in Brief
Volume17
Pages (from-to)739-743
Number of pages5
ISSN2352-3409
DOIs
Publication statusPublished - Apr 2018
MoE publication typeA1 Journal article-refereed

Fields of Science

  • 114 Physical sciences
  • MOLECULAR-DYNAMICS
  • RANGE

Cite this

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title = "Data sets of migration barriers for atomistic Kinetic Monte Carlo simulations of Cu self-diffusion via first nearest neighbour atomic jumps",
abstract = "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.",
keywords = "114 Physical sciences, MOLECULAR-DYNAMICS, RANGE",
author = "Ekaterina Baibuz and Simon Vigonski and Lahtinen, {Jyri Kalevi} and Junlei Zhao and Jansson, {Ville Bernt Christian} and Vahur Zadin and Djurabekova, {Flyura Gatifovna}",
year = "2018",
month = "4",
doi = "10.1016/j.dib.2018.01.066",
language = "English",
volume = "17",
pages = "739--743",
journal = "Data in Brief",
issn = "2352-3409",
publisher = "Elsevier Scientific Publ. Co",

}

TY - JOUR

T1 - Data sets of migration barriers for atomistic Kinetic Monte Carlo simulations of Cu self-diffusion via first nearest neighbour atomic jumps

AU - Baibuz, Ekaterina

AU - Vigonski, Simon

AU - Lahtinen, Jyri Kalevi

AU - Zhao, Junlei

AU - Jansson, Ville Bernt Christian

AU - Zadin, Vahur

AU - Djurabekova, Flyura Gatifovna

PY - 2018/4

Y1 - 2018/4

N2 - 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.

AB - 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.

KW - 114 Physical sciences

KW - MOLECULAR-DYNAMICS

KW - RANGE

U2 - 10.1016/j.dib.2018.01.066

DO - 10.1016/j.dib.2018.01.066

M3 - Article

VL - 17

SP - 739

EP - 743

JO - Data in Brief

JF - Data in Brief

SN - 2352-3409

ER -