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Ab initio study of the elastic anomalies in Pd-Ag alloys
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2009 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 79, no 8, 085107- p.Article in journal (Refereed) Published
Abstract [en]

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, no 8, 085107- p.
Keyword [en]
ab initio calculations, chemical analysis, CPA calculations, crystal structure, Debye temperature, elastic constants, linear muffin-tin orbital method, palladium alloys, silver alloys, total energy
National Category
Physical Sciences
URN: urn:nbn:se:uu:diva-129934DOI: 10.1103/PhysRevB.79.085107ISI: 000263816000020OAI: oai:DiVA.org:uu-129934DiVA: diva2:345604
Available from: 2010-08-26 Created: 2010-08-26 Last updated: 2012-03-30Bibliographically approved

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Johansson, BörjeVitos, Levente
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