Thermodynamic, structural and elastic properties of Co3X (X = Ti, Ta, W, V, Al) compounds from first-principles calculations

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	Thermodynamic, structural and elastic properties of Co3X (X = Ti, Ta, W, V, Al) compounds from first-principles calculations
	Xu, W. W. ; Han, J. J. ; Wang, Z. W. ; Wang, C. P. ; Wen, Y. H. ; Liua, X. J. ; Zhu, Z. Z. ; Zhu ZZ(朱梓忠)
刊名	http://dx.doi.org/10.1016/j.intermet.2012.08.022
	2013-01
英文摘要	Through first-principles calculations within the framework of density functional theory, we have computed the electronic structures, mechanical elastic properties and thermodynamic properties of a series of Co-based Co"3X (X = Ti, Ta, W, V and Al) intermetallic compounds with the cubic L1"2-type and hexagonal D0"1"9-type structures. The obtained lattice constants and formation energy are in good agreement with available experimental data. In terms of calculated mechanical elastic properties and Poisson's ratio, most of these Co"3X compounds are mechanically stable and exhibit a good ductile property. The calculations also have uncovered that the obtained elastic parameters including single-crystal elastic constants and polycrystalline moduli of Co"3X compounds hold a linearly increasing tr...
语种	英语
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/69393]
专题	物理技术－已发表论文
推荐引用方式 GB/T 7714	Xu, W. W.,Han, J. J.,Wang, Z. W.,et al. Thermodynamic, structural and elastic properties of Co3X (X = Ti, Ta, W, V, Al) compounds from first-principles calculations[J]. http://dx.doi.org/10.1016/j.intermet.2012.08.022,2013.
APA	Xu, W. W..,Han, J. J..,Wang, Z. W..,Wang, C. P..,Wen, Y. H..,...&朱梓忠.(2013).Thermodynamic, structural and elastic properties of Co3X (X = Ti, Ta, W, V, Al) compounds from first-principles calculations.http://dx.doi.org/10.1016/j.intermet.2012.08.022.
MLA	Xu, W. W.,et al."Thermodynamic, structural and elastic properties of Co3X (X = Ti, Ta, W, V, Al) compounds from first-principles calculations".http://dx.doi.org/10.1016/j.intermet.2012.08.022 (2013).