Abstract
Kinetic Monte Carlo (KMC) is an efficient method for studying diffusion. A limiting factor to the accuracy of KMC is the number of different migration events allowed in the simulation. Each event requires its own migration energy barrier. The calculation of these barriers may be unfeasibly expensive. In this article we present a data set of migration barriers on for nearest-neighbour jumps on the Cu surfaces, calculated with the nudged elastic band (NEB) method and the tethering force approach. We used the data to train artificial neural networks (ANN) in order to predict the migration barriers for arbitrary nearest-neighbour Cu jumps. The trained ANNs are also included in the article. The data is hosted by the CSC IDA storage service.
Highlights
Kinetic Monte Carlo (KMC) is an efficient method for studying diffusion
In this article we present a data set of migration barriers on for nearest-neighbour jumps on the Cu surfaces, calculated with the nudged elastic band (NEB) method and the tethering force approach
Materials Science Kinetic Monte Carlo simulations on the surface, assisted by machine learning Table Nudged elastic band method with semi-empirical potentials, Cascade2 and iRPROP algorithm for obtaining the neural network weights Raw Hopping events on Cu surfaces of the orientations {100}, {110} and {111} were considered
Summary
Kinetic Monte Carlo (KMC) is an efficient method for studying diffusion. A limiting factor to the accuracy of KMC is the number of different migration events allowed in the simulation. Each event requires its own migration energy barrier. The calculation of these barriers may be unfeasibly expensive. In this article we present a data set of migration barriers on for nearest-neighbour jumps on the Cu surfaces, calculated with the nudged elastic band (NEB) method and the tethering force approach. We used the data to train artificial neural networks (ANN) in order to predict the migration barriers for arbitrary nearest-neighbour Cu jumps. The trained ANNs are included in the article. The data is hosted by the CSC IDA storage service.
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