An off-lattice kinetic Monte Carlo investigation of the kinetic properties of the Sigma 5(210) grain boundary in copper

KC Alexander and CA Schuh, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 27, 075005 (2019).

DOI: 10.1088/1361-651X/ab3184

We have implemented a modified kinetic Monte Carlo method which achieves a demonstrated convergence in residence time to study grain boundary kinetics of the Sigma 5 (210) GB in copper at temperatures in the range 200-1173 K. We have observed two regimes of kinetic behavior: a high temperature regime in which low energy dynamics of the disordered GB dominate and a low temperature regime in which high energy events required to escape from the ground state configuration dominate. Whereas our high temperature simulations result in kinetic parameters that are consistent with values from molecular dynamics (MD) simulations, the kinetic parameters from our low temperature simulations (for which simulations reached cumulative real times of approximately 50 d) are quite different and align more closely with experimental literature results. We attribute this difference to the kinetic improbability that MD would access the relevant kinetic events at low temperatures. The methods used in this work can be extended to simulate other properties, grain boundaries, and materials under experimentally relevant conditions.

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