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Effect of long-range order on elastic properties of Pd(0.5)Ag(0.5) alloy from first principles
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2011 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 84, no 9, 094205- p.Article in journal (Refereed) Published
Abstract [en]

The effect of long-range order on single-crystal elastic constants of Pd(0.5)Ag(0.5) alloy has been investigated using first-principles electronic structure calculations. The lowest energy among the considered ordered, partially ordered, and disordered structures is found to be the L1(1) layered structure, which is formed by alternate (111) Pd and Ag layers. The ordering effect is found to follow a clear trend: in contrast to the disordered phase, for which the K(a) and K(c) compressibilities are equal, the L1(1) structure becomes less compressible along the c axis than along the a axis.

Place, publisher, year, edition, pages
2011. Vol. 84, no 9, 094205- p.
National Category
Physical Sciences
URN: urn:nbn:se:uu:diva-160145DOI: 10.1103/PhysRevB.84.094205ISI: 000295083700003OAI: oai:DiVA.org:uu-160145DiVA: diva2:448535
Available from: 2011-10-17 Created: 2011-10-17 Last updated: 2012-03-30Bibliographically approved

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Vitos, Levente
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