The formation of atomic and sub-nano scale pores under tensile strain in oxide films on Zr alloys: A first-principles study,Applied Surface Science

当前位置： X-MOL 学术 › Appl. Surf. Sci. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

The formation of atomic and sub-nano scale pores under tensile strain in oxide films on Zr alloys: A first-principles study
Applied Surface Science ( IF 6.3 ) Pub Date : 2021-09-16 , DOI: 10.1016/j.apsusc.2021.151316
Tong Li ₁ , Yao-Ping Xie ₁ , Jiang-Wei Wu ₁ , Yi Zhao ₂ , Hai-Bo Guo ₁ , Jing-Xiang Xu ₃

Affiliation

The corrosion resistance of Zr alloys tightly connects to the oxide films on Zr alloys. We use first-principles computational tensile test to perform a systematical investigation on the tensile strain–stress behaviors of monoclinic zirconia, and reveal the formation mechanism of initial pores and cracks in the oxide films. Based on calculated results, we propose a new mechanism of initiation of pores in the oxide films, which has solved the puzzle of pore formation at oxide/metal (O/M) interface of pure Zr. Moreover, our results are also well consistent with many previous microstructure characterization results of Zr alloys.

中文翻译：

Zr合金氧化膜在拉伸应变下原子和亚纳米级孔的形成：第一性原理研究

Zr合金的耐蚀性与Zr合金上的氧化膜紧密相连。我们使用第一性原理计算拉伸试验对单斜氧化锆的拉伸应变-应力行为进行了系统研究，并揭示了氧化膜中初始孔隙和裂纹的形成机制。基于计算结果，我们提出了一种在氧化膜中形成孔隙的新机制，解决了纯Zr的氧化物/金属（O/M）界面孔隙形成的难题。此外，我们的结果也与之前许多 Zr 合金的微观结构表征结果非常一致。

更新日期：2021-09-23

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11