Molecular-dynamics study of partial edge dislocations in copper and gold: Interactions, structures, and self-diffusion

dc.contributorAalto-yliopistofi
dc.contributorAalto Universityen
dc.contributor.authorvon Boehm, Juhani
dc.contributor.authorNieminen, Risto M.
dc.contributor.departmentTeknillisen fysiikan laitosfi
dc.contributor.departmentDepartment of Applied Physicsen
dc.contributor.schoolPerustieteiden korkeakoulufi
dc.contributor.schoolSchool of Scienceen
dc.date.accessioned2015-08-15T09:01:34Z
dc.date.available2015-08-15T09:01:34Z
dc.date.issued1996
dc.description.abstractThe interactions between the [112] partial dislocations (PD), the interactions of vacancies and interstitials with the PD and their structures near the PD, as well as self-diffusion along the PD's in copper and gold are studied by using constant-NTV (number of atoms, temperature, and volume) molecular dynamics and the Ackland-Tichy-Vitek-Finnis many-atom interaction model. The interaction energy between the PD's is found to agree accurately with the elastic-continuum energy beyond and at the equilibrium separation distance whereas the former energy grows much more strongly at smaller separation distances due to the increased core repulsion. This behavior indicates a small core overlap at the equilibrium. A vacancy at the edge of a PD is found to have a form of a distorted hexagon whereas an interstitial is found to form a long ⟨110⟩ crowdion in the (111¯) plane in front of the edge of a PD for both metals. The self-diffusion activation energy for the vacancy mechanism is found to be at least 0.33 eV smaller than that for the interstitial mechanism in the region of the PD pair in gold whereas the corresponding activation energies are estimated to be equal in copper. We find that self-diffusion has nearly equal components along the edges of the PD's and the stacking fault ribbon. This can explain why self-diffusion in metals has a tendency to be weaker along PD pairs than along perfect dislocations.en
dc.description.versionPeer revieweden
dc.format.extent8956-8966
dc.format.mimetypeapplication/pdfen
dc.identifier.citationvon Boehm, Juhani & Nieminen, Risto M. 1996. Molecular-dynamics study of partial edge dislocations in copper and gold: Interactions, structures, and self-diffusion. Physical Review B. Volume 53, Issue 14. 8956-8966. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.53.8956.en
dc.identifier.doi10.1103/physrevb.53.8956
dc.identifier.issn1550-235X (electronic)
dc.identifier.urihttps://aaltodoc.aalto.fi/handle/123456789/17445
dc.identifier.urnURN:NBN:fi:aalto-201508144056
dc.language.isoenen
dc.publisherAmerican Physical Society (APS)en
dc.relation.ispartofseriesPhysical Review Ben
dc.relation.ispartofseriesVolume 53, Issue 14
dc.rights© 1996 American Physical Society (APS). This is the accepted version of the following article: von Boehm, Juhani & Nieminen, Risto M. 1996. Molecular-dynamics study of partial edge dislocations in copper and gold: Interactions, structures, and self-diffusion. Physical Review B. Volume 53, Issue 14. 8956-8966. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.53.8956, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.53.8956.en
dc.rights.holderAmerican Physical Society (APS)
dc.subject.keywordmolecular dynamicsen
dc.subject.keyworddislocationsen
dc.subject.keywordcopperen
dc.subject.keywordgolden
dc.subject.keywordinteractionsen
dc.subject.keywordstructuresen
dc.subject.keyworddiffusionen
dc.subject.otherPhysicsen
dc.titleMolecular-dynamics study of partial edge dislocations in copper and gold: Interactions, structures, and self-diffusionen
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi
dc.type.dcmitypetexten
dc.type.versionFinal published versionen

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