作者
Ruiqi Li, Mingxuan Jiang, Xi Zhang, Guodong Lu, Yun Huang, Zhixiao Liu, Wangyu Hu, Dong Wang, Xiaofeng Su, Tianguo Wei, Yi Zhao, Huiqiu Deng
发表日期
2024/5/25
期刊
Computational Materials Science
卷号
241
页码范围
113035
出版商
Elsevier
简介
The corrosion of Zircaloy fuel cladding is one of the crucial issues during the operation of pressurized water reactors (PWR). In this work, a Zr-Nb-H-O reactive force field (ReaxFF) is constructed to study the corrosion mechanisms and irradiation effect of Zr-Nb alloys at the atomic landscape. This ReaxFF can describe the interactions between water dissociation products and Zr-Nb alloys, and the stability as well as diffusion properties of irradiation defects in Zr bulk. The molecular dynamics (MD) simulations based on the present ReaxFF show that Nb can thicken the suboxide layer during the corrosion process, as well as the promotion effect of irradiation on corrosion varies under different PKA (Primary Knock-on Atom) energies. The ReaxFF described here has the potential to be a new tool for understanding the in-reactor corrosion mechanism under the irradiation environment.
学术搜索中的文章
R Li, M Jiang, X Zhang, G Lu, Y Huang, Z Liu, W Hu… - Computational Materials Science, 2024