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Computing the mobility of grain boundaries

Proposed for publication in Nature Materials.

Janssens, Koenraad G.; Holm, Elizabeth A.; Foiles, Stephen M.; Plimpton, Steven J.

As current experimental and simulation methods cannot determine the mobility of flat boundaries across the large misorientation phase space, we have developed a computational method for imposing an artificial driving force on boundaries. In a molecular dynamics simulation, this allows us to go beyond the inherent timescale restrictions of the technique and induce non-negligible motion in flat boundaries of arbitrary misorientation. For different series of symmetric boundaries, we find both expected and unexpected results. In general, mobility increases as the grain boundary plane deviates from (111), but high-coincidence and low-angle boundaries represent special cases. These results agree with and enrich experimental observations.

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2 Results