Baibuz Ekaterina, Vigonski Simon, Lahtinen Jyri, Zhao Junlei, Jansson Ville, Zadin Vahur, Djurabekova Flyura
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.
Data Brief. 2018 Jan 31;17:739-743. doi: 10.1016/j.dib.2018.01.066. eCollection 2018 Apr.
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.
原子刚性晶格动力学蒙特卡罗（KMC）方法是一种高效的方法，用于在比分子动力学可达到的时间尺度长得多的时间尺度上模拟纳米物体和表面。然而，构建任何KMC模型的一个费力且不平凡的部分是计算所有迁移势垒，这些势垒是在模拟中给出任何原子跳跃事件发生概率所必需的。我们用两种不同的方法计算了三组铜自扩散的迁移势垒数据集。这些数据集是专门为任意粗糙表面上铜自扩散的刚性晶格KMC模拟计算的，但也可用于体扩散的KMC模拟。
