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
刊名	Journal of Alloys and Compounds
	2008
卷号	466 期号:1-2 页码:517-520
关键词	Intermetallics Crystal structure Elasticity Computer simulations First principles free solder nanoindentation 1st-principles exchange growth sn
ISSN号	0925-8388
中文摘要	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.
原文出处	://WOS:000260483400091
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://210.72.142.130/handle/321006/33046]
专题	金属研究所_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.