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. ; Wang CP(王翠萍)
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 Co3X (X = Ti, Ta, W, V and Al) intermetallic compounds with the cubic L12-type and hexagonal D019-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 Co3X 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 Co3X compounds hold a linearly increasing trend as the melting point of the metallic element of X rises. Moreover, the quasi-harmonic Debye-Grüneisen approach has been turned out to be valid in describing the temperature-dependent thermodynamic properties including heat capacity, vibrational entropy, and thermal expansion coefficients of Co3X compounds.
语种	英语
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/59690]
专题	材料学院－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..,...&王翠萍.(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).