Localized Nb clusters in U-Nb liquid alloys: An ab initio molecular dynamics study

被引：4

作者：

Shi, Yongpeng ^{[1
,2
]}

Liu, Mingfeng ^{[1
,2
]}

Wang, Jiantao ^{[1
,2
]}

Ma, Hui ^{[1
]}

Li, Ronghan ^{[1
]}

Chen, Yun ^{[1
]}

Mo, Wenlin ^{[3
]}

Li, Dianzhong ^{[1
]}

Bai, Bin ^{[3
]}

Wang, Xiaolin ^{[3
]}

Fa, Tao ^{[3
]}

Chen, Xing-Qiu ^{[1
]}

机构：

[1] Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China

[2] Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China

[3] China Acad Engn Phys, Inst Mat, Jiangyou 621907, Sichuan, Peoples R China

来源：

NUCLEAR MATERIALS AND ENERGY | 2021年 / 26卷

基金：

美国国家科学基金会;

关键词：

U-Nb liquid alloys at high temperatures; Localized Nb clusters; Ab initio molecular dynamics; ATOMIC-STRUCTURE; PHASE; AL; EVOLUTION; AL80CU20; BEHAVIOR; ORDER;

D O I：

10.1016/j.nme.2021.100915

中图分类号：

TL [原子能技术]; O571 [原子核物理学];

学科分类号：

0827 ; 082701 ;

摘要：

By means of ab initio molecular dynamics (AIMD), we have evidenced the formation of the localized Nb clusters in the U-Nb liquid alloys even with the very low Nb concentrations. These localized Nb clusters are characterized, qualitatively and quantitatively, in terms of the pair correlation function, structure factor, coordination number and chemical short-range order parameters. The existence of the first highest peaks of the partial Nb-Nb pairs in both their pair correlation functions and structure factors reveals that the Nb atoms prefer to accumulate themselves together to form various localized clusters with three typical Nb networks of Nb-2 dimers, opening chains (Nb-3 or Nb-4 chains) and closed triangles (Nb-3 triangles) in the U-Nb liquid alloys. These Nb-Nb affinitive facts are further supported by the derived negative Nb-Nb chemical short-range order parameters. In contrast, both U-U and U-Nb interactions in these liquid alloys are further revealed to have the nearly zero, or positive, chemical short-range order parameters, corresponding to a relatively weak U-U, or repulsive U-Nb, interactions in the U-Nb liquid alloys.

引用

页数：8

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