Unraveling different influences of the fraction of the tetragonal phase in oxide films on the corrosion resistance of Zr alloys from the phase transition mechanism

Jiang-Wei Wu; Yao-Ping Xie; Mei-Yi Yao; Shu-Hui Guan; Yi Zhao; Rong-Jian Pan; Lu Wu; Zhi-Pan Liu

doi:10.1039/d2cp05345d

Unraveling different influences of the fraction of the tetragonal phase in oxide films on the corrosion resistance of Zr alloys from the phase transition mechanism

Phys Chem Chem Phys. 2023 Mar 22;25(12):8934-8947. doi: 10.1039/d2cp05345d.

Authors

Jiang-Wei Wu¹, Yao-Ping Xie¹, Mei-Yi Yao¹, Shu-Hui Guan², Yi Zhao³, Rong-Jian Pan³, Lu Wu³, Zhi-Pan Liu⁴

Affiliations

¹ Institute of Materials, School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China. ypxie@shu.edu.cn.
² The Education Ministry Key Laboratory of Resource Chemistry and Shanghai Key Laboratory of Rare Earth Functional Materials, Shanghai Normal University, Shanghai 200234, China.
³ Science and Technology on Reactor Fuel and Materials Laboratory, Nuclear Power Institute of China, Chengdu, 610213, China.
⁴ Collaborative Innovation Center of Chemistry for Energy Material, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Key Laboratory of Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200433, China.

PMID: 36916876
DOI: 10.1039/d2cp05345d

Abstract

The mechanism of Sn and Nb influence on the fraction of tetragonal ZrO₂ in oxide films on Zr alloys and their influence mechanism on corrosion resistance of Zr alloys, despite decades of research, are ambiguous due to the lack of kinetic knowledge of phase evolution of ZrO₂ with doping. Using stochastic surface walking and density functional theory calculations, we investigate the influence of Nb and Sn on the stability of tetragonal (t) and monoclinic (m) ZrO₂, and t-m phase transition in oxide films. We found that though Nb and Sn result in similar apparent variation trends in the t-phase fraction in oxide films, their influences on t-m phase transition differ significantly, which is the underlying origin of different influences of the t-phase fraction in oxide films on the corrosion resistance of Zr alloys with Sn and Nb alloying. These results clarify an important aspect of the relationship between the microstructure and corrosion resistance of Zr alloys.