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

材料导报

2022, Vol. 36

Issue (18): 20090089-6 https://doi.org/10.11896/cldb.20090089

金属与金属基复合材料

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

周少兰¹, 潘荣剑², 王海莲¹, 汤爱涛^1,*, 何建新³

1 重庆大学材料科学与工程学院,重庆 400044
2 中国核动力研究设计院第一研究所,成都 610005
3 西南技术工程研究所,重庆 400039

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

ZHOU Shaolan¹, PAN Rongjian², WANG Hailian¹, TANG Aitao^1,*, HE Jianxin³

1 College of Materials Science and Engineering, Chongqing University, Chongqing 400044, China
2 The First Sub-Institute, Nuclear Power Institute of China, Chengdu 610005, China
3 Southwest Technology and Engineering Research Institute, Chongqing 400039, China

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摘要基于密度泛函理论为基础的第一性原理计算方法,通过虚拟晶体近似建模,以密排六方(hcp)结构的Zr-Nb合金为研究对象,计算其弹性常数、弹性模量、泊松比等力学常数,研究Nb含量对Zr-Nb合金力学性能的影响。结果表明:通过虚拟晶体近似方法计算得到的晶格参数与实验及其的计算值符合良好,晶格常数a、c随Nb含量的增加而减小。当Nb含量大于10%(原子分数,下同)时,hcp Zr-Nb力学失稳,在力学稳定的条件下(Nb含量低于10%),随Nb含量的增加,体积模量B递增,剪切模量G、弹性模量E递减。各韧脆性判据均表明,随着Nb含量的增加,Zr-Nb合金韧性逐步提高。

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关键词: 第一性原理虚拟晶体近似 Zr-Nb合金力学性质

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

收稿日期: 2202-09-25 出版日期: 2022-09-25 发布日期: 2022-09-26

ZTFLH:	TG146
	TG111

基金资助: 中国核工业集团有限公司领创科研项目(JJXM-JTLC-2020-02);国家重点研发计划项目(2016YFB07001)

通讯作者: ^*tat@cqu.edu.cn

作者简介: 周少兰,2018年毕业于贵州大学,获得无机非金属材料工程工学学士学位。现为重庆大学硕士研究生,在汤爱涛教授的指导下进行研究,主要研究领域为锆合金的第一性原理计算模拟。汤爱涛,博士,教授,博士研究生导师,国家镁合金材料工程技术研究中心骨干研究人员。以镁合金、铝合金和复合材料为重点,主要从事材料数据库、材料的计算模拟以及高性能材料的研究。 1984 年本科毕业于重庆大学冶金系, 2004 年博士毕业于重庆大学材料学院。出版过教材和专著,负责和主研过多项国家级科研项目。作为持证人获得国家科技进步二等奖一项、教育部科技进步一等奖一项、中国高校科技进步一等奖一项,并获得多项国家授权发明专利,发表重要论文60余篇。

引用本文:

周少兰, 潘荣剑, 王海莲, 汤爱涛, 何建新. 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[J]. 材料导报, 2022, 36(18): 20090089-6.
ZHOU Shaolan, PAN Rongjian, WANG Hailian, TANG Aitao, HE Jianxin. Effect of Nb Content on Mechanical Properties of hcp Zr-Nb Alloys Based on First-principles Calculations. Materials Reports, 2022, 36(18): 20090089-6.

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http://www.mater-rep.com/CN/10.11896/cldb.20090089 或 http://www.mater-rep.com/CN/Y2022/V36/I18/20090089

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