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Authors: Huber, Liam
Grabowski, Blazej
Militzer, Matthias
Neugebauer, Jörg
Rottler, Jörg
Title: A QM/MM approach for low-symmetry defects in metals
Issue Date: 2016 Zeitschriftenartikel 259-268 Computational materials science, 118 (2016), S. 259-268
ISBN: 0927-0256
Abstract: 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 ∑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.
Appears in Collections:03 Fakultät Chemie

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