Effect of Nb Content on Mechanical Properties of hcp Zr-Nb Alloys Based on First-principles Calculations

被引：0

作者：

Zhou S. ^{[1
]}

Pan R. ^{[2
]}

Wang H. ^{[1
]}

Tang A. ^{[1
]}

He J. ^{[3
]}

机构：

[1] College of Materials Science and Engineering, Chongqing University, Chongqing

[2] The First Sub-Institute, Nuclear Power Institute of China, Chengdu

[3] Southwest Technology and Engineering Research Institute, Chongqing

来源：

Cailiao Daobao/Materials Reports | 2022年 / 36卷 / 18期

关键词：

first-principles; mechanical property; virtual crystal approximation; Zr-Nb alloy;

D O I：

10.11896/cldb.20090089

中图分类号：

学科分类号：

摘要：

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. © 2022 Cailiao Daobaoshe/ Materials Review. All rights reserved.

引用

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