Effect of long-range order on elastic properties of Pd(0.5)Ag(0.5) alloy from first principles
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
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.
electronic topological transitions, coherent-potential approximation, metallic random alloys, fermi surfaces, constants, energy, model
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:kth:diva-43428DOI: 10.1103/PhysRevB.84.094205ISI: 000295083700003ScopusID: 2-s2.0-80053539850OAI: oai:DiVA.org:kth-43428DiVA: diva2:448428
QC 201110172011-10-172011-10-172012-02-29Bibliographically approved