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Autor(en): Huber, Liam
Grabowski, Blazej
Militzer, Matthias
Neugebauer, Jörg
Rottler, Jörg
Titel: A QM/MM approach for low-symmetry defects in metals
Erscheinungsdatum: 2016
Dokumentart: Zeitschriftenartikel
Seiten: 259-268
Erschienen in: Computational materials science, 118 (2016), S. 259-268
URI: http://nbn-resolving.de/urn:nbn:de:bsz:93-opus-ds-114086
http://elib.uni-stuttgart.de/handle/11682/11408
http://dx.doi.org/10.18419/opus-11391
ISBN: 0927-0256
Zusammenfassung: 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.
Enthalten in den Sammlungen:03 Fakultät Chemie

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