Energetics of diffusion on the (100) and (111) surfaces of Ag, Au, and Ir from first principles

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Boisvert, G.
dc.contributor.author Lewis, L.J.
dc.contributor.author Puska, M.J.
dc.contributor.author Nieminen, R.M.
dc.date.accessioned 2017-10-15T20:41:39Z
dc.date.available 2017-10-15T20:41:39Z
dc.date.issued 1995-09-15
dc.identifier.citation Boisvert , G , Lewis , L J , Puska , M J & Nieminen , R M 1995 , ' Energetics of diffusion on the (100) and (111) surfaces of Ag, Au, and Ir from first principles ' PHYSICAL REVIEW B , vol 52 , no. 12 , pp. 9078-9085 . DOI: 10.1103/PhysRevB.52.9078 en
dc.identifier.issn 2469-9950
dc.identifier.issn 1550-235X
dc.identifier.other PURE UUID: a5713941-82cf-43e8-add2-d79243524615
dc.identifier.other PURE ITEMURL: https://research.aalto.fi/en/publications/energetics-of-diffusion-on-the-100-and-111-surfaces-of-ag-au-and-ir-from-first-principles(a5713941-82cf-43e8-add2-d79243524615).html
dc.identifier.other PURE FILEURL: https://research.aalto.fi/files/14680959/PhysRevB.52.9078.pdf
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/28264
dc.description.abstract First-principles calculations using the full-potential linear-muffin-tin-orbital technique have been performed to determine the energy barriers for adatom homodiffusion on the (100) and (111) surfaces of Ag, Au, and Ir. Our results agree very well with the measured energy barriers (when available), i.e., to within 0.03 eV, thereby confirming the adequacy of the theoretical method. On the (111) surfaces, we find that the barriers for Ag and Ir have values that are close to those corresponding to the melting point of the bulk materials, and conclude that ‘‘correlated jumps’’ should be present at high temperatures on these surfaces. For Au(111), on the other hand, the barrier is about twice as large as the melting temperature, and the random-walk model should provide an accurate description of the diffusion process, just as on the (100) surfaces, where the barriers are much larger. Semiempirical models are found to reproduce the first-principles energy barriers within 0.2 eV, which, in some cases, means errors as large as 90 %. en
dc.format.extent 8
dc.format.extent 9078-9085
dc.format.mimetype application/pdf
dc.language.iso en en
dc.relation.ispartofseries PHYSICAL REVIEW B en
dc.relation.ispartofseries Volume 52, issue 12 en
dc.rights openAccess en
dc.title Energetics of diffusion on the (100) and (111) surfaces of Ag, Au, and Ir from first principles en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.contributor.department Department of Applied Physics
dc.subject.keyword diffusion
dc.subject.keyword surfaces
dc.identifier.urn URN:NBN:fi:aalto-201710157124
dc.identifier.doi 10.1103/PhysRevB.52.9078
dc.type.version publishedVersion


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