The effect of long-range order on the elastic properties of Cu3Au
2013 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 25, no 8, 085401- p.Article in journal (Refereed) Published
Ab initio calculations, based on the exact muffin-tin orbitals method are used to determine the elastic properties of Cu-Au alloys with Au/Cu ratio 1/3. The compositional disorder is treated within the coherent potential approximation. The lattice parameters and single-crystal elastic constants are calculated for different partially ordered structures ranging from the fully ordered L1(2) to the random face centered cubic lattice. It is shown that the theoretical elastic constants follow a clear trend with the degree of chemical order: namely, C-11 and C-12 decrease, whereas C-44 remains nearly constant with increasing disorder. The present results are in line with the experimental findings that the impact of the chemical ordering on the fundamental elastic parameters is close to the resolution of the available experimental and theoretical tools.
Place, publisher, year, edition, pages
2013. Vol. 25, no 8, 085401- p.
Coherent-Potential Approximation, Au-Cu Alloys, Mg Alloys, Constants, Energy, Metals, Gold, Transition, Pressure, Model
Other Physics Topics
IdentifiersURN: urn:nbn:se:kth:diva-119452DOI: 10.1088/0953-8984/25/8/085401ISI: 000314780400009PubMedID: 23360774ScopusID: 2-s2.0-84873301825OAI: oai:DiVA.org:kth-119452DiVA: diva2:611245
FunderSwedish Research CouncilEU, European Research Council, 228074
QC 201303152013-03-152013-03-142015-06-16Bibliographically approved