Thermoelastic properties of random alloys from first-principles theory
2006 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 73, no 10Article in journal (Refereed) Published
We present a first-principles description of the temperature-dependent elastic constants in random alloys. The substitutional disorder is treated using the coherent potential approximation implemented within the frameworks of exact muffin-tin orbitals theory. The temperature effects are approximated as the sum of electronic and thermal expansion contributions. Calculations on pure Nb demonstrate that this approach correctly accounts for the main temperature dependence of cubic elastic constants. When extended to Nb-Zr solid solution, the theoretical results show good agreement with experiments at temperatures less than or similar to 300 K.
Place, publisher, year, edition, pages
2006. Vol. 73, no 10
anomalous temperature behavior, cubic transition-metals, elastic-constants, molecular-dynamics, melting-point, zero temperature, potential model, high-pressure, order, approximation
IdentifiersURN: urn:nbn:se:kth:diva-15568DOI: 10.1103/PhysRevB.73.104203ISI: 000236467200037ScopusID: 2-s2.0-33645030408OAI: oai:DiVA.org:kth-15568DiVA: diva2:333609
QC 201005252010-08-052010-08-05Bibliographically approved