Electronic topological transitions and phase stability in the fcc Al-Zn alloys
2002 (English)In: European Physical Journal B: Condensed Matter Physics, ISSN 1434-6028, E-ISSN 1434-6036, Vol. 30, no 1, 57-66 p.Article in journal (Refereed) Published
We report on a detailed investigation of the phase equilibria and the Fermi surface in the Al-Zn system. Our calculation are based on the density functional theory and we use the linear muffin-tin orbital method and the Green's function technique. The calculated free energies of alloy formation exhibit the existence of a miscibility gap between the alloys containing approximately 10 and 55 at.% of Zn, in agreement with the phase diagram of the Al-Zn system. Seven electronic topological transitions (ETT) were found in Al-Zn system within the stability range of the fcc solid solution. A relation between these ETT and the phase stability of the fcc Al-Zn solid solutions is established. We show that extremum points on the concentration dependencies of the thermodynamic properties of Al-Zn alloys can be explained by band-filling effects.
Place, publisher, year, edition, pages
2002. Vol. 30, no 1, 57-66 p.
coherent-potential approximation, paramagnetic cucni1-c alloys, random, substitutional alloys, random metallic alloys, spinodal decomposition, first-principles, calculating properties, crystal-structure, fermi, surfaces, ag-pd
Condensed Matter Physics Metallurgy and Metallic Materials Physical Chemistry
IdentifiersURN: urn:nbn:se:kth:diva-22134DOI: 10.1140/epjb/e2002-00358-7ISI: 000179987800010OAI: oai:DiVA.org:kth-22134DiVA: diva2:340832
QC 20100525 NR 201408042010-08-102010-08-102012-02-13Bibliographically approved