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Interlayer potentials for fcc (111) planes of Pd-Ag random alloys
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
2012 (engelsk)Inngår i: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 63, s. 20-27Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Using ab initio alloy theory in combination with the Chen-Mobius inversion method, we obtain the interaction potentials between layers of the face centered cubic (fcc) (111) plane family for elemental Pd and Ag metals and for Pd0.5Ag0.5 random alloy. Based on the interlayer potentials, we investigate properties related to the fcc (111) planes, such as the stacking fault energy, shear elastic constant, surface energy, surface relaxations, and phonon dispersion along the fcc [111] direction. The results agree well with those obtained by fully self-consistent ab initio calculations and also with the available experimental data, indicating that the properties related to the close-packed planes are well described by the interlayer potentials.

sted, utgiver, år, opplag, sider
2012. Vol. 63, s. 20-27
Emneord [en]
Pd-Ag alloys, Stacking fault energy, Shear elastic constant, Surface relaxations, Phonon dispersion
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Identifikatorer
URN: urn:nbn:se:uu:diva-181998DOI: 10.1016/j.commatsci.2012.05.051ISI: 000307827500003OAI: oai:DiVA.org:uu-181998DiVA, id: diva2:559447
Tilgjengelig fra: 2012-10-09 Laget: 2012-10-02 Sist oppdatert: 2017-12-07bibliografisk kontrollert

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