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

Huber, L., Grabowski, B., Militzer, M., Neugebauer, J., & Rottler, J. (2016). A QM/MM approach for low-symmetry defects in metals. Computational Materials Science, 118, 259-268. doi:10.1016/j.commatsci.2016.03.028.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-20C9-0 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-B2A1-F
Genre: Journal Article

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 Creators:
Huber, Liam1, Author              
Grabowski, Blazej2, Author              
Militzer, Matthias3, Author              
Neugebauer, Jörg4, Author              
Rottler, Jörg1, Author              
Affiliations:
1Department of Physics and Astronomy, The University of British Columbia, 6224 Agricultural Rd., Vancouver, BC V6T 1Z1, Canada, ou_persistent22              
2Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_persistent22              
3Centre for Metallurgical Process Engineering, The University of British Columbia, 309-6350 Stores Road, Vancouver, BC V6T 1Z4, Canada, ou_persistent22              
4Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              

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 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 Σ5 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. © 2016 Published by Elsevier B.V.

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Language(s): eng - English
 Dates: 2016-06-01
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1016/j.commatsci.2016.03.028
 Degree: -

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Title: Computational Materials Science
  Abbreviation : Comput. Mater. Sci.
Source Genre: Journal
 Creator(s):
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Publ. Info: Amsterdam : Elsevier
Pages: - Volume / Issue: 118 Sequence Number: - Start / End Page: 259 - 268 Identifier: ISSN: 0927-0256
CoNE: /journals/resource/954925567766