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Article: First-principles study of alloying effect of Re on properties of Ni/Ni3Al interface

TitleFirst-principles study of alloying effect of Re on properties of Ni/Ni3Al interface
Authors
KeywordsAlloying effects
First-principle electron theory
Interface structure
Issue Date2006
PublisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/commatsci
Citation
Computational Materials Science, 2006, v. 38 n. 2, p. 354-361 How to Cite?
AbstractA first principles investigation of alloying effects of Re on the properties of Ni/Ni3Al interface was conducted using a plane-wave pseudopotential method. Re atoms were found to occupy Ni sites of the interface region in the following order of preference: γ-Ni block, coherent (0 0 2) interface, γ′-Ni3Al block. A series of interface models were constructed and the influence of the presence and location of Re atoms on the local interatomic interactions at the Ni/Ni3Al interface was evaluated in terms of Griffith rupture work and Mulliken's population analysis. Consistent with experimental fact, the substitution of Re for Ni at the coherent interfacial layer was found beneficial for improving the rupture strength and toughness of the Ni/Ni3Al interface. © 2006 Elsevier B.V. All rights reserved.
Persistent Identifierhttp://hdl.handle.net/10722/75644
ISSN
2015 Impact Factor: 2.086
2015 SCImago Journal Rankings: 1.037
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorPeng, Pen_HK
dc.contributor.authorSoh, AKen_HK
dc.contributor.authorYang, Ren_HK
dc.contributor.authorHu, ZQen_HK
dc.date.accessioned2010-09-06T07:13:11Z-
dc.date.available2010-09-06T07:13:11Z-
dc.date.issued2006en_HK
dc.identifier.citationComputational Materials Science, 2006, v. 38 n. 2, p. 354-361en_HK
dc.identifier.issn0927-0256en_HK
dc.identifier.urihttp://hdl.handle.net/10722/75644-
dc.description.abstractA first principles investigation of alloying effects of Re on the properties of Ni/Ni3Al interface was conducted using a plane-wave pseudopotential method. Re atoms were found to occupy Ni sites of the interface region in the following order of preference: γ-Ni block, coherent (0 0 2) interface, γ′-Ni3Al block. A series of interface models were constructed and the influence of the presence and location of Re atoms on the local interatomic interactions at the Ni/Ni3Al interface was evaluated in terms of Griffith rupture work and Mulliken's population analysis. Consistent with experimental fact, the substitution of Re for Ni at the coherent interfacial layer was found beneficial for improving the rupture strength and toughness of the Ni/Ni3Al interface. © 2006 Elsevier B.V. All rights reserved.en_HK
dc.languageengen_HK
dc.publisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/commatscien_HK
dc.relation.ispartofComputational Materials Scienceen_HK
dc.rightsComputational Materials Science. Copyright © Elsevier BV.en_HK
dc.subjectAlloying effectsen_HK
dc.subjectFirst-principle electron theoryen_HK
dc.subjectInterface structureen_HK
dc.titleFirst-principles study of alloying effect of Re on properties of Ni/Ni3Al interfaceen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0927-0256&volume=38 &issue=2&spage=354&epage=361 &date=2006&atitle=First-principles+study+of+alloying+effect+of+Re+on+properties+of+Ni/Ni3Al+interface+en_HK
dc.identifier.emailSoh, AK:aksoh@hkucc.hku.hken_HK
dc.identifier.authoritySoh, AK=rp00170en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1016/j.commatsci.2005.10.010en_HK
dc.identifier.scopuseid_2-s2.0-33750483311en_HK
dc.identifier.hkuros128897en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-33750483311&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume38en_HK
dc.identifier.issue2en_HK
dc.identifier.spage354en_HK
dc.identifier.epage361en_HK
dc.identifier.isiWOS:000242875400015-
dc.publisher.placeNetherlandsen_HK
dc.identifier.scopusauthoridPeng, P=7102844225en_HK
dc.identifier.scopusauthoridSoh, AK=7006795203en_HK
dc.identifier.scopusauthoridYang, R=7403924536en_HK
dc.identifier.scopusauthoridHu, ZQ=7404210663en_HK

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