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Sampling minimum energy grain boundary (GB) structures in thefive-dimensional crystallographic phase space can provide much-needed insightinto how GB crystallography affects various interfacial properties. However,the complexity and number of parameters involved often limits the extent ofthis exploration to a small set of interfaces. In this article, we present afast Monte Carlo scheme for generating zero-Kelvin, low energy GB structures inthe five-dimensional crystallographic phase space. The Monte Carlo trial movesinclude removal and insertion of atoms in the GB region, which create a diverseset of GB configurations and result in a rapid convergence to the low energystructure. We have validated the robustness of this approach by simulating over1184 tilt, twist, and mixed character GBs in both fcc (Aluminum and Nickel) andbcc ($\alpha$-Iron) metallic systems.

An Efficient Monte Carlo Algorithm for Determining the Minimum Energy Structures of Metallic Grain Boundaries