A QM/MM approach for low-symmetry defects in metals

L Huber and B Grabowski and M Militzer and J Neugebauer and J Rottler, COMPUTATIONAL MATERIALS SCIENCE, 118, 259-268 (2016).

DOI: 10.1016/j.commatsci.2016.03.028

Concurrent multiscale coupling is a powerful tool for obtaining quantum mechanically (QM) accurate material behavior in a small domain while still capturing long range stress fields using a molecular mechanical (MM) description. We outline an improved scheme for QM/MM coupling in metals which permits the QM treatment of a small region chosen from a large, arbitrary MM domain to calculate total system energy and relaxed geometry. In order to test our improved method, we compute solute- vacancy binding in bulk Al as well as the binding of Mg and Pb to a symmetric Sigma 5 grain boundary. Results are calculated with and without our improvement to the QM/MM scheme and compared to periodic QM results for the same systems. We find that our scheme accurately and efficiently reproduces periodic QM target values in these test systems and therefore can be expected to perform well using more general geometries. (C) 2016 The Authors. Published by Elsevier B.V.

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