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Structural stability of intermetallic phases in the Zr–Sn system

Baykov, Vitaly I. and Jerlerud Pérez, Rosa and Korzhavyi, Pavel A. and Sundman, Bo and Johansson, Börje Structural stability of intermetallic phases in the Zr–Sn system. (2006) Scripta Materialia, 55 (5). 485-488. ISSN 1359-6462

(Document in English)

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Official URL: http://dx.doi.org/10.1016/j.scriptamat.2006.04.047


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 Sn sites takes place in the Zr Sn phase, which accounts for the unusual stoichiometry of this Cr3Si structure type compound.

Item Type:Article
Additional Information:Thanks to Elsevier editor. The definitive version is available at http://www.sciencedirect.com The original PDF of the article can be found at Scripta Materialia website : http://www.sciencedirect.com/science/journal/13596462
Audience (journal):International peer-reviewed journal
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Institution:Other partners > Royal Institute of Technology – KTH (SWEDEN)
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Deposited On:28 May 2009 07:16

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