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Volume 12
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10.3390/met12050876
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Article

The Role of Grain Boundaries in the Corrosion Process of Fe Surface: Insights from ReaxFF Molecular Dynamic Simulations

by
Zigen Xiao
1,
Yun Huang
2,
Zhixiao Liu
1,*,
Wangyu Hu
1,
Qingtian Wang
3 and
Chaowei Hu
3,*
1
College of Materials Science and Engineering, Hunan University, Changsha 410082, China
2
School of Physics and Electronics, Hunan University, Changsha 410082, China
3
Key Laboratory of Nuclear Reactor System Design Technology, Nuclear Power Institute of China, Chengdu 610041, China
*
Authors to whom correspondence should be addressed.
Metals 2022, 12(5), 876; https://doi.org/10.3390/met12050876
Submission received: 6 April 2022 / Revised: 11 May 2022 / Accepted: 17 May 2022 / Published: 21 May 2022
(This article belongs to the Special Issue Numerical Modeling of Materials under Extreme Conditions)
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Abstract

Intergranular corrosion is the most common corrosion phenomenon in Fe-based alloys. To better understand the mechanism of intergranular corrosion, the influence of grain boundaries on Fe-H2O interfacial corrosion was studied using molecular dynamics simulation based on a new Fe-H2O reaction force field potential. It is found that the corrosion rate at the polycrystalline grain boundary is significantly faster than that of twin crystals and single crystals. By the analysis of stress, it can be found that the stress at the polycrystalline grain boundary and the sigma5 twin grain boundary decreases sharply during the corrosion process. We believe that the extreme stress released at the grain boundary will promote the dissolution of Fe atoms. The formation of vacancies on the Fe matrix surface will accelerate the diffusion of oxygen atoms. This leads to the occurrence of intergranular corrosion.
Keywords: ReaxFF; corrosion; Fe-H2O interface; grain boundary ReaxFF; corrosion; Fe-H2O interface; grain boundary

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MDPI and ACS Style

Xiao, Z.; Huang, Y.; Liu, Z.; Hu, W.; Wang, Q.; Hu, C. The Role of Grain Boundaries in the Corrosion Process of Fe Surface: Insights from ReaxFF Molecular Dynamic Simulations. Metals 2022, 12, 876. https://doi.org/10.3390/met12050876

AMA Style

Xiao Z, Huang Y, Liu Z, Hu W, Wang Q, Hu C. The Role of Grain Boundaries in the Corrosion Process of Fe Surface: Insights from ReaxFF Molecular Dynamic Simulations. Metals. 2022; 12(5):876. https://doi.org/10.3390/met12050876

Chicago/Turabian Style

Xiao, Zigen, Yun Huang, Zhixiao Liu, Wangyu Hu, Qingtian Wang, and Chaowei Hu. 2022. "The Role of Grain Boundaries in the Corrosion Process of Fe Surface: Insights from ReaxFF Molecular Dynamic Simulations" Metals 12, no. 5: 876. https://doi.org/10.3390/met12050876

APA Style

Xiao, Z., Huang, Y., Liu, Z., Hu, W., Wang, Q., & Hu, C. (2022). The Role of Grain Boundaries in the Corrosion Process of Fe Surface: Insights from ReaxFF Molecular Dynamic Simulations. Metals, 12(5), 876. https://doi.org/10.3390/met12050876

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