Silicon self-diffusion constants by tight-binding molecular dynamics

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Jääskeläinen, Anna
dc.contributor.author Colombo, Luciano
dc.contributor.author Nieminen, Risto M.
dc.date.accessioned 2015-08-11T09:02:22Z
dc.date.available 2015-08-11T09:02:22Z
dc.date.issued 2001
dc.identifier.citation Jääskeläinen, Anna & Colombo, Luciano & Nieminen, Risto M. 2001. Silicon self-diffusion constants by tight-binding molecular dynamics. Physical Review B. Volume 64, Issue 23. 233203/1-3. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.64.233203. en
dc.identifier.issn 1550-235X (electronic)
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/17365
dc.description.abstract The thermodynamic integration method has been incorporated into the tight-binding molecular-dynamics scheme to compute formation free energies of native point defects in bulk silicon. By combining previous simulated diffusivity data with present free-energy estimates, we present a thorough quantum-mechanical picture of self-diffusion in silicon that is both consistent with the state-of-the-art experimental data and able to predict separately the vacancy and self-interstitial contributions. en
dc.format.extent 233203/1-3
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Physical Society (APS) en
dc.relation.ispartofseries Physical Review B en
dc.relation.ispartofseries Volume 64, Issue 23
dc.rights © 2001 American Physical Society (APS). This is the accepted version of the following article: Jääskeläinen, Anna & Colombo, Luciano & Nieminen, Risto M. 2001. Silicon self-diffusion constants by tight-binding molecular dynamics. Physical Review B. Volume 64, Issue 23. 233203/1-3. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.64.233203, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.64.233203. en
dc.subject.other Physics en
dc.title Silicon self-diffusion constants by tight-binding molecular dynamics en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.rights.holder American Physical Society (APS)
dc.contributor.school Perustieteiden korkeakoulu fi
dc.contributor.school School of Science en
dc.contributor.department Teknillisen fysiikan laitos fi
dc.contributor.department Department of Applied Physics en
dc.subject.keyword silicon en
dc.subject.keyword self-diffusion en
dc.identifier.urn URN:NBN:fi:aalto-201508113985
dc.type.dcmitype text en
dc.identifier.doi 10.1103/physrevb.64.233203
dc.type.version Final published version en


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