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http://dx.doi.org/10.18419/opus-11393
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DC Element | Wert | Sprache |
---|---|---|
dc.contributor.author | Huber, Liam | - |
dc.contributor.author | Grabowski, Blazej | - |
dc.contributor.author | Militzer, Matthias | - |
dc.contributor.author | Neugebauer, Jörg | - |
dc.contributor.author | Rottler, Jörg | - |
dc.date.accessioned | 2021-04-07T10:27:31Z | - |
dc.date.available | 2021-04-07T10:27:31Z | - |
dc.date.issued | 2017 | de |
dc.identifier.isbn | 1359-6454 | - |
dc.identifier.other | 1816733547 | - |
dc.identifier.uri | http://nbn-resolving.de/urn:nbn:de:bsz:93-opus-ds-114109 | de |
dc.identifier.uri | http://elib.uni-stuttgart.de/handle/11682/11410 | - |
dc.identifier.uri | http://dx.doi.org/10.18419/opus-11393 | - |
dc.description.abstract | We 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.iso | en | de |
dc.relation | info:eu-repo/grantAgreement/EC/H2020/639211 | de |
dc.relation.uri | doi:10.1016/j.actamat.2017.04.024 | de |
dc.rights | info:eu-repo/semantics/openAccess | de |
dc.subject.ddc | 530 | de |
dc.title | Ab initio modelling of solute segregation energies to a general grain boundary | en |
dc.type | article | de |
ubs.fakultaet | Chemie | de |
ubs.fakultaet | Fakultätsübergreifend / Sonstige Einrichtung | de |
ubs.institut | Institut für Materialwissenschaft | de |
ubs.institut | Fakultätsübergreifend / Sonstige Einrichtung | de |
ubs.publikation.seiten | 138-148 | de |
ubs.publikation.source | Acta materialia, 132 (2017), S. 138-148 | de |
ubs.publikation.typ | Zeitschriftenartikel | de |
Enthalten in den Sammlungen: | 03 Fakultät Chemie |
Dateien zu dieser Ressource:
Datei | Beschreibung | Größe | Format | |
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1-s2.0-S1359645417303075-main.pdf | 2,9 MB | Adobe PDF | Öffnen/Anzeigen |
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