Elastic properties of Nb-based alloys by using the density functional theory

doi:10.1088/1674-1056/21/1/016202

Abstract A first-principles density functional approach is used to study the electronic and the elastic properties of Nb₁₅X(X = Ti, Zr, Hf, V, Ta, Cr, Mo, and W) alloys. The elastic constants c₁₁ and c₁₂, the shear modulus C', and the elastic modulus E_〈100〉 are found to exhibit similar tendencies, each as a function of valence electron number per atom (EPA), while c₄₄ seems unclear. Both c₁₁ and c₁₂ of Nb₁₅X alloys increase monotonically with the increase of EPA. The C' and E_〈100〉 also show similar tendencies. The elastic constants (except c₄₄) increase slightly when alloying with neighbours of a higher d-transition series. Our results are supported by the bonding density distribution. When solute atoms change from Ti(Zr, Hf) to V(Ta) then to Cr(Mo, W), the bonding electron density between the central solute atom and its first neighbouring Nb atoms is increased and becomes more anisotropic, which indicates the strong interaction and thus enhances the elastic properties of Nb-Cr(Mo, W) alloys. Under uniaxial 〈100〉 tensile loading, alloyed elements with less (more) valence electrons decrease (increase) the ideal tensile strength.

Keywords: Nb-based alloys elastic properties density functional calculations

Received: 29 October 2010
Revised: 24 June 2011
Accepted manuscript online:

PACS:	62.20.dq	(Other elastic constants)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 50771004).

Cite this article:

Liu Zeng-Hui(刘增辉) and Shang Jia-Xiang (尚家香) Elastic properties of Nb-based alloys by using the density functional theory 2012 Chin. Phys. B 21 016202

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Elastic properties of Nb-based alloys by using the density functional theory

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