Data sets of migration barriers for atomistic Kinetic Monte Carlo simulations of Cu self-diffusion via first nearest neighbour atomic jumps
Ekaterina Baibuz,
Simon Vigonski,
Jyri Lahtinen,
Junlei Zhao,
Ville Jansson,
Vahur Zadin,
Flyura Djurabekova
Affiliations
Ekaterina Baibuz
Helsinki Institute of Physics and Department of Physics, University of Helsinki, P.O. Box 43, Pietari Kalmin Katu 2, FI-00014, Finland; Corresponding author.
Simon Vigonski
Helsinki Institute of Physics and Department of Physics, University of Helsinki, P.O. Box 43, Pietari Kalmin Katu 2, FI-00014, Finland; Institute of Technology, University of Tartu, Nooruse 1, 50411 Tartu, Estonia
Jyri Lahtinen
Helsinki Institute of Physics and Department of Physics, University of Helsinki, P.O. Box 43, Pietari Kalmin Katu 2, FI-00014, Finland
Junlei Zhao
Helsinki Institute of Physics and Department of Physics, University of Helsinki, P.O. Box 43, Pietari Kalmin Katu 2, FI-00014, Finland
Ville Jansson
Helsinki Institute of Physics and Department of Physics, University of Helsinki, P.O. Box 43, Pietari Kalmin Katu 2, FI-00014, Finland
Vahur Zadin
Helsinki Institute of Physics and Department of Physics, University of Helsinki, P.O. Box 43, Pietari Kalmin Katu 2, FI-00014, Finland; Institute of Technology, University of Tartu, Nooruse 1, 50411 Tartu, Estonia
Flyura Djurabekova
Helsinki Institute of Physics and Department of Physics, University of Helsinki, P.O. Box 43, Pietari Kalmin Katu 2, FI-00014, Finland; National Research Nuclear University MEPhI, Kashirskoye sh. 31, 115409 Moscow, Russia
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.
