Structural stability of intermetallic phases in the Zr-Sn system

被引：33

作者：

Baykov, V. I. ^{[1
]}

Perez, Rosa Jerlerud ^{[1
]}

Korzhavyi, P. A. ^{[1
]}

Sundman, Bo ^{[1
]}

Johansson, Borje ^{[1
]}

机构：

[1] Royal Inst Technol, KTH, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden

来源：

SCRIPTA MATERIALIA | 2006年 / 55卷 / 05期

关键词：

zirconium-tin alloys; intermetallic compounds; first-principle electron theory;

D O I：

10.1016/j.scriptamat.2006.04.047

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

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 Sri 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. (c) 2006 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

引用

页码：485 / 488

页数：4

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