On the interactions between alloying element niobium and interstitial/ vacancy in Zr-Nb alloy: A first-principles study

被引：0
|
作者：
Chen, Tun [1 ]
Sun, Zhipeng [2 ]
Hou, Qing [1 ]
Cui, Jiechao [1 ]
Li, Min [1 ]
Wang, Jun [1 ]
Fu, Baoqin [1 ]
机构：
[1] Sichuan Univ, Inst Nucl Sci & Technol, Key Lab Radiat Phys & Technol, Minist Educ, Chengdu 610064, Peoples R China
[2] Nucl Power Inst China, Sci & Technol Reactor Syst Design Technol Lab, Chengdu 610200, Peoples R China
来源：
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS | 2024年 / 557卷
关键词：
First-principles calculation; Zr-Nb alloy; Point defects; Anisotropic migration; TOTAL-ENERGY CALCULATIONS; CORRODED OXIDE LAYER; AB-INITIO; ELECTRON LOCALIZATION; DEUTERIUM DIFFUSION; SELF-INTERSTITIALS; ZIRCONIUM ALLOYS; HCP; PRECIPITATION; CORROSION;
D O I：
10.1016/j.nimb.2024.165531
中图分类号：
TH7 [仪器、仪表];
学科分类号：
0804 ; 080401 ; 081102 ;
摘要：
Zirconium-niobium alloy is widely used in pressurized-water-reactors (PWRs) due to its excellent performance. Herein, the effects of Nb on the formation, migration, and clustering of vacancies/interstitials in Zr-Nb solid solution are studied using first-principles calculations. Nb lowers the formation energy of Zr interstitials and significantly enhances the anisotropy of Zr interstitial migration in the vicinity. Nb shows thermodynamic attraction to vacancies while causes a significant decrease in the vacancy migration barrier, which enhances the mobility of vacancies around Nb. In addition, we find that the vacancy-mediated Nb migration is anisotropic, and these Nb-vacancy interactions play an important role in revealing the mechanism of the precipitation of needle- like Nb phases under high irradiation fluences. Finally, we verified the anisotropic attraction of Nb to vacancies with CI-NEB method. These findings will contribute to a more in-depth comprehension on the mechanism how Nb influences the evolution process of irradiation defects in Zr-Nb alloys.
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页数：13
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