基于第一性原理计算的Nb含量对hcp Zr-Nb合金力学性质的影响

doi:10.11896/cldb.20090089

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Abstract In order to obtain the effect of Nb content on the mechanical properties of Zr-Nb alloys, the elastic constant, elastic modulus, Poisson's ratio and other mechanical constants of hcp Zr-Nb alloys have been studied by using first-principles calculation based on density functional theory, and virtual crystal approximation method. The calculation results show that the lattice parameters calculated by the virtual crystal approximation method are in good agreement with experimental and other calculation results, and the lattice constants a and c decrease with the increase of Nb content. When the Nb content is greater than 10%, the hcp Zr-Nb alloy is mechanically unstable. Under mechanically stable conditions such as the Nb content less than 10%, with Nb content increasing, the bulk modulus B increases, while the shear modulus G and the elastic modulus E decrease, and the toughness and brittleness criteria show that with Nb content increasing, the toughness of Zr-Nb alloys become much better.

Key words： first-principles virtual crystal approximation Zr-Nb alloy mechanical property

Received: 25 September 2202 Published: 25 September 2022 Online: 2022-09-26

CLC number:	TG146
	TG111

Fund:The Leading and Innovation Program of China National Nuclear Corporation (JJXM-JTLC-2020-02),and the National Key Research and Development Program of China (2016YFB07001).

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	ZHOU Shaolan
	PAN Rongjian
	WANG Hailian
	TANG Aitao
	HE Jianxin

Cite this article:

ZHOU Shaolan,PAN Rongjian,WANG Hailian, et al. Effect of Nb Content on Mechanical Properties of hcp Zr-Nb Alloys Based on First-principles Calculations[J]. Materials Reports, 2022, 36(18): 20090089-6.

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http://www.mater-rep.com/EN/10.11896/cldb.20090089 OR http://www.mater-rep.com/EN/Y2022/V36/I18/20090089

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