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Chin. Phys. B, 2023, Vol. 32(3): 036801    DOI: 10.1088/1674-1056/ac834b

Atomistic insights into early stage corrosion of bcc Fe surfaces in oxygen dissolved liquid lead-bismuth eutectic (LBE-O)

Ting Zhou(周婷)1,2, Xing Gao(高星)1,2,†, Zhiwei Ma(马志伟)1,2, Hailong Chang(常海龙)1,2, Tielong Shen(申铁龙)1,2, Minghuan Cui(崔明焕)1,2, and Zhiguang Wang(王志光)1,2,†
1 Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000, China;
2 School of Nuclear Science and Technology, University of Chinese Academy of Sciences, Beijing 100049, China
Abstract  Classical molecular dynamics simulations with global neural network machine learning potential are used to study early stage oxidation and dissolution behaviors of bcc Fe surfaces contacting with stagnant oxygen dissolved liquid lead-bismuth eutectic (LBE-O). Both static and dynamic simulation results indicate that the early stage oxidation and dissolution behaviors of bcc Fe show strong orientation dependence under the liquid LBE environments, which may explain the experimental observations of uneven interface between iron-based materials and liquid LBE. Our investigations show that it is the delicate balance between the oxide growth and metal dissolution that leads to the observed corrosion anisotropy for bcc Fe contacting with liquid LBE-O.
Keywords:  liquid lead-bismuth eutectic (LBE)      global neural network (G-NN) potential      dissolution  
Received:  06 June 2022      Revised:  12 July 2022      Accepted manuscript online:  22 July 2022
PACS:  68.08.-p (Liquid-solid interfaces)  
  28.41.Qb (Structural and shielding materials)  
  28.52.Fa (Materials)  
  28.52.Av (Theory, design, and computerized simulation)  
Fund: We deeply appreciate Professor Zhipan Liu and Professor Cheng Shang at Fudan University for their help in training the quaternary G-NN potential used in our MD simulations. This work was supported by the National Natural Science Foundation of China (Grant No. U1832206).
Corresponding Authors:  Xing Gao, Zhiguang Wang     E-mail:;

Cite this article: 

Ting Zhou(周婷), Xing Gao(高星), Zhiwei Ma(马志伟), Hailong Chang(常海龙), Tielong Shen(申铁龙), Minghuan Cui(崔明焕), and Zhiguang Wang(王志光) Atomistic insights into early stage corrosion of bcc Fe surfaces in oxygen dissolved liquid lead-bismuth eutectic (LBE-O) 2023 Chin. Phys. B 32 036801

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