Structural stability of intermetallic phases in the Zr-Sn system
2006 (English)In: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 55, no 5, 485-488 p.Article in journal (Refereed) Published
A thermodynamic description of the intermetallic compounds in the Zr-Sn binary system has been obtained using total energy calculations by means of the Vienna ab initio simulation package. Our calculations show that hexagonal compounds Zr5Sn4 and Zr5Sn3 are the most stable phases in the Zr-Sn binary system. Their high stability is found to be due to hybridization of the Sn 5p with Zr 4d electronic states. Based on the calculated energies, the conclusion is made that Zr substitution on the Sri sites takes place in the Zr4Sn phase, which accounts for the unusual stoichiometry of this Cr3Si structure type compound.
Place, publisher, year, edition, pages
2006. Vol. 55, no 5, 485-488 p.
zirconium-tin alloys; intermetallic compounds; first-principle electron theory
Metallurgy and Metallic Materials Condensed Matter Physics
IdentifiersURN: urn:nbn:se:kth:diva-5594DOI: 10.1016/j.scriptamat.2006.04.047ISI: 000239132200017ScopusID: 2-s2.0-33745209870OAI: oai:DiVA.org:kth-5594DiVA: diva2:10011
QC 201507282006-04-112006-04-112015-07-28Bibliographically approved