Please use this identifier to cite or link to this item: http://dx.doi.org/10.18419/opus-11391
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dc.contributor.authorHuber, Liam-
dc.contributor.authorGrabowski, Blazej-
dc.contributor.authorMilitzer, Matthias-
dc.contributor.authorNeugebauer, Jörg-
dc.contributor.authorRottler, Jörg-
dc.date.accessioned2021-04-07T10:26:11Z-
dc.date.available2021-04-07T10:26:11Z-
dc.date.issued2016de
dc.identifier.isbn0927-0256-
dc.identifier.urihttp://elib.uni-stuttgart.de/handle/11682/11408-
dc.identifier.urihttp://nbn-resolving.de/urn:nbn:de:bsz:93-opus-ds-114086de
dc.identifier.urihttp://dx.doi.org/10.18419/opus-11391-
dc.description.abstractConcurrent 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.en
dc.language.isoende
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/639211de
dc.relation.uridoi:10.1016/j.commatsci.2016.03.028de
dc.rightsinfo:eu-repo/semantics/openAccessde
dc.subject.ddc530de
dc.titleA QM/MM approach for low-symmetry defects in metalsen
dc.typearticlede
ubs.fakultaetChemiede
ubs.fakultaetFakultätsübergreifend / Sonstige Einrichtungde
ubs.institutInstitut für Materialwissenschaftde
ubs.institutFakultätsübergreifend / Sonstige Einrichtungde
ubs.publikation.noppnyesde
ubs.publikation.seiten259-268de
ubs.publikation.sourceComputational materials science, 118 (2016), S. 259-268de
ubs.publikation.typZeitschriftenartikelde
Appears in Collections:03 Fakultät Chemie

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