Ab initio study of the elastic anomalies in Pd-Ag alloys
2009 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 79Article in journal (Refereed) Published
Ab initio total-energy calculations, based on the exact muffin-tin orbital method, are used to determine the elastic properties of Pd1−xAgx random alloys in the face-centered-cubic crystallographic phase. The compositional disorder is treated within the coherent-potential approximation. The single crystal and polycrystalline elastic constants and the Debye temperature are calculated for the whole range of concentration, 0≤x≤1. It is shown that the variation in the elastic parameters of Pd-Ag alloys with chemical composition strongly deviates from a simple linear or parabolic trend. The complex electronic origin of these anomalies is demonstrated.
Place, publisher, year, edition, pages
2009. Vol. 79
ab initio calculations, chemical analysis, CPA calculations, crystal structure, Debye temperature, elastic constants, linear muffin-tin orbital method, palladium alloys, silver alloys, total energy
IdentifiersURN: urn:nbn:se:kth:diva-25818DOI: 10.1103/PhysRevB.79.085107ISI: 000263816000020ScopusID: 2-s2.0-62549149978OAI: oai:DiVA.org:kth-25818DiVA: diva2:359958
QC 201011012010-11-012010-11-012012-03-20Bibliographically approved