First principles calculation of elastic and lattice constants of orthorhombic Cu3Sn crystal

被引：0
|
作者：
Pang, X.Y. [1 ]
Wang, S.Q. [1 ]
Zhang, L. [1 ]
Liu, Z.Q. [1 ]
Shang, J.K. [1 ,2 ]
机构：
[1] Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang, 110016, China
[2] Department of Materials Science and Engineering, University of Illinois at Urbana, Champaign, IL 61801, United States
来源：
Journal of Alloys and Compounds | 2008年 / 466卷 / 1-2期
关键词：
The structure and elastic properties of a common intermetallic compound; Cu3Sn; at the interface of a solder and Cu metallization were investigated by the plane-wave pseudo-potential (PW-PP) method using the generalized gradient approximation (GGA). Through energy minimization; the lattice constants of the Cu3Sn orthorhombic crystal were calculated to within a very small range of the experimental values. Based on the structural information; the elastic constants of Cu3Sn crystal were determined from the first principles calculations. Using the single crystal results; the elastic constants of the polycrystalline Cu3Sn compound were predicted from the continuum theories. The predictions provided reasonable agreements with experimental data available. © 2007 Elsevier B.V. All rights reserved;
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页码：517 / 520
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