Please use this identifier to cite or link to this item: http://dx.doi.org/10.18419/opus-11393
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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.accessioned2021-04-07T10:27:31Z-
dc.date.available2021-04-07T10:27:31Z-
dc.date.issued2017de
dc.identifier.isbn1359-6454-
dc.identifier.urihttp://elib.uni-stuttgart.de/handle/11682/11410-
dc.identifier.urihttp://nbn-resolving.de/urn:nbn:de:bsz:93-opus-ds-114109de
dc.identifier.urihttp://dx.doi.org/10.18419/opus-11393-
dc.description.abstractWe apply a quantum mechanical/molecular mechanical (QM/MM) multiscale approach to calculate the segregation energies of Mg and Pb to two kinds of grain boundaries in Al. The first boundary, a symmetric (310)[001] ∑5 tilt boundary, is also tractable using traditional QM calculations, and serves as a validation for the QM/MM method. The second boundary is a general, low-symmetry tilt boundary that is completely inaccessible to pure QM calculations. QM/MM results for both of these boundaries are used to evaluate the accuracy of empirical (EAM) potentials for the Al-Mg and Al-Pb alloy systems. Based on these results we develop a physical model for the segregation energy based on elastic interaction and bond breaking terms. Both MM calculations with the EAM potentials and the model work quantitatively well for describing Mg-GB interaction across a wide range of local environments. For Pb, MM performance is weaker and the model provides only qualitative insight, demonstrating the utility of a QM/MM approach.en
dc.language.isoende
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/639211de
dc.relation.uridoi:10.1016/j.actamat.2017.04.024de
dc.rightsinfo:eu-repo/semantics/openAccessde
dc.subject.ddc530de
dc.titleAb initio modelling of solute segregation energies to a general grain boundaryen
dc.typearticlede
ubs.fakultaetChemiede
ubs.fakultaetFakultätsübergreifend / Sonstige Einrichtungde
ubs.institutInstitut für Materialwissenschaftde
ubs.institutFakultätsübergreifend / Sonstige Einrichtungde
ubs.publikation.noppnyesde
ubs.publikation.seiten138-148de
ubs.publikation.sourceActa materialia, 132 (2017), S. 138-148de
ubs.publikation.typZeitschriftenartikelde
Appears in Collections:03 Fakultät Chemie

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