Elastic anomalies in Ag-Zn alloys
2002 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 66, no 6Article in journal (Refereed) Published
Ab initio total energy calculations, based on the exact muffin-tin orbitals theory, are used to determine elastic properties of Ag1-cZnc random alloys in the face-centered and body-centered cubic crystallographic phases. The compositional disorder is treated within the framework of the coherent potential approximation. The cubic elastic constants B, C-', and C-44 and the Debye temperatures are calculated for the whole range of concentrations, 0less than or equal tocless than or equal to1. Experimental data are in very good agreement with the present results. Rapid variations of C-' and C-44 are observed at high Zn concentrations, which contradicts the common empirical observation that alloying has only minor effects on elastic properties.
Place, publisher, year, edition, pages
2002. Vol. 66, no 6
muffin-tin orbitals, coherent-potential approximation, cubic transition-metals, total-energy method, thermal-properties, ab-initio, constants, perovskite, surfaces, electron
IdentifiersURN: urn:nbn:se:kth:diva-21880DOI: 10.1103/PhysRevB.66.064210ISI: 000177911700044OAI: oai:DiVA.org:kth-21880DiVA: diva2:340578
QC 201005252010-08-102010-08-10Bibliographically approved