Monte Carlo Simulations of Crystal Defects in Open Ensembles

Zero- and two-dimensional crystal defects form in open statistical ensembles, such as the grand canonical, that are usually inaccessible with conventional simulation techniques. This longstanding challenge is overcome with a new Hamiltonian Monte Carlo method that samples energy-biased gradual transformations. In conclusion, the method enables free energy calculations for nonideal point defects and the direct prediction of finite-temperature interface structures.. Authors: Walsh, Flynn [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)] (ORCID:0000000249476910); Sadigh, Babak [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)] (ORCID:0000000284877859); McKeown, Joseph T. [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)] (ORCID:0000000289214798); Frolov, Timofey [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)]. DOE Contract: AC05-00OR22725; AC52-07NA27344. Subjects: Grain boundaries; Hybrid Monte Carlo algorithm; Interface & surface thermodynamics; Materials modeling; Materials science; Point defects