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

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	First principles calculation of elastic and lattice constants of orthorhombic Cu3Sn crystal
	X. Y. Pang; S. Q. Wang; L. Zhang; Z. Q. Liu; J. K. Shang
	2008
发表期刊	Journal of Alloys and Compounds
ISSN	0925-8388
卷号	466 期号:1-2 页码:517-520
摘要	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. (C) 2007 Elsevier B.V. All rights reserved.
部门归属	[pang, x. y.; wang, s. q.; zhang, l.; liu, z-q.; shang, j. k.] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [shang, j. k.] univ illinois, dept mat sci & engn, urbana, il 61801 usa.;liu, zq (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china;zqliu@imr.ac.cn jkshang@uiuc.edu
关键词	Intermetallics Crystal Structure Elasticity Computer Simulations First Principles Free Solder Nanoindentation 1st-principles Exchange Growth Sn
URL	查看原文
WOS记录号	WOS:000260483400091
引用统计	被引频次：29[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33046
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	X. Y. Pang,S. Q. Wang,L. Zhang,et al. First principles calculation of elastic and lattice constants of orthorhombic Cu3Sn crystal[J]. Journal of Alloys and Compounds,2008,466(1-2):517-520.
APA	X. Y. Pang,S. Q. Wang,L. Zhang,Z. Q. Liu,&J. K. Shang.(2008).First principles calculation of elastic and lattice constants of orthorhombic Cu3Sn crystal.Journal of Alloys and Compounds,466(1-2),517-520.
MLA	X. Y. Pang,et al."First principles calculation of elastic and lattice constants of orthorhombic Cu3Sn crystal".Journal of Alloys and Compounds 466.1-2(2008):517-520.