中国物理B ›› 2024, Vol. 33 ›› Issue (4): 48201-048201.doi: 10.1088/1674-1056/ad1f4d

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Phase-field simulations of the effect of temperature and interface for zirconium δ-hydrides

Zi-Hang Chen(陈子航)1,2,3,†, Jie Sheng(盛杰)3,†, Yu Liu(刘瑜)3,‡, Xiao-Ming Shi(施小明)4, Houbing Huang(黄厚兵)1,2, Ke Xu(许可)1,2,3, Yue-Chao Wang(王越超)3, Shuai Wu(武帅)1,2,3, Bo Sun(孙博)3, Hai-Feng Liu(刘海风)3, and Hai-Feng Song(宋海峰)3   

  1. 1 School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China;
    2 Advanced Research Institute of Multidisciplinary Science, Beijing Institute of Technology, Beijing 100081, China;
    3 Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China;
    4 Department of Physics, University of Science and Technology Beijing, Beijing 100083, China
  • 收稿日期:2023-11-25 修回日期:2024-01-04 接受日期:2024-01-17 出版日期:2024-03-19 发布日期:2024-04-01
  • 通讯作者: Yu Liu E-mail:liu_yu@iapcm.ac.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. U2230401, U1930401, and 12004048), the National Key Research and Development Program of China (Grant No. 2021YFB3501503), the Science Challenge Project (Grant No. TZ2018002), and the Foundation of LCP. We thank the Tianhe platforms at the National Supercomputer Center in Tianjin.

Phase-field simulations of the effect of temperature and interface for zirconium δ-hydrides

Zi-Hang Chen(陈子航)1,2,3,†, Jie Sheng(盛杰)3,†, Yu Liu(刘瑜)3,‡, Xiao-Ming Shi(施小明)4, Houbing Huang(黄厚兵)1,2, Ke Xu(许可)1,2,3, Yue-Chao Wang(王越超)3, Shuai Wu(武帅)1,2,3, Bo Sun(孙博)3, Hai-Feng Liu(刘海风)3, and Hai-Feng Song(宋海峰)3   

  1. 1 School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China;
    2 Advanced Research Institute of Multidisciplinary Science, Beijing Institute of Technology, Beijing 100081, China;
    3 Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China;
    4 Department of Physics, University of Science and Technology Beijing, Beijing 100083, China
  • Received:2023-11-25 Revised:2024-01-04 Accepted:2024-01-17 Online:2024-03-19 Published:2024-04-01
  • Contact: Yu Liu E-mail:liu_yu@iapcm.ac.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. U2230401, U1930401, and 12004048), the National Key Research and Development Program of China (Grant No. 2021YFB3501503), the Science Challenge Project (Grant No. TZ2018002), and the Foundation of LCP. We thank the Tianhe platforms at the National Supercomputer Center in Tianjin.

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摘要： Hydride precipitation in zirconium cladding materials can damage their integrity and durability. Service temperature and material defects have a significant effect on the dynamic growth of hydrides. In this study, we have developed a phase-field model based on the assumption of elastic behaviour within a specific temperature range (613 K—653 K). This model allows us to study the influence of temperature and interfacial effects on the morphology, stress, and average growth rate of zirconium hydride. The results suggest that changes in temperature and interfacial energy influence the length-to-thickness ratio and average growth rate of the hydride morphology. The ultimate determinant of hydride orientation is the loss of interfacial coherency, primarily induced by interfacial dislocation defects and quantifiable by the mismatch degree q. An escalation in interfacial coherency loss leads to a transition of hydride growth from horizontal to vertical, accompanied by the onset of redirection behaviour. Interestingly, redirection occurs at a critical mismatch level, denoted as qc, and remains unaffected by variations in temperature and interfacial energy. However, this redirection leads to an increase in the maximum stress, which may influence the direction of hydride crack propagation. This research highlights the importance of interfacial coherency and provides valuable insights into the morphology and growth kinetics of hydrides in zirconium alloys.

关键词: zirconium hydride, phase-field method, temperature effect, mismatch degree

Abstract: Hydride precipitation in zirconium cladding materials can damage their integrity and durability. Service temperature and material defects have a significant effect on the dynamic growth of hydrides. In this study, we have developed a phase-field model based on the assumption of elastic behaviour within a specific temperature range (613 K—653 K). This model allows us to study the influence of temperature and interfacial effects on the morphology, stress, and average growth rate of zirconium hydride. The results suggest that changes in temperature and interfacial energy influence the length-to-thickness ratio and average growth rate of the hydride morphology. The ultimate determinant of hydride orientation is the loss of interfacial coherency, primarily induced by interfacial dislocation defects and quantifiable by the mismatch degree q. An escalation in interfacial coherency loss leads to a transition of hydride growth from horizontal to vertical, accompanied by the onset of redirection behaviour. Interestingly, redirection occurs at a critical mismatch level, denoted as qc, and remains unaffected by variations in temperature and interfacial energy. However, this redirection leads to an increase in the maximum stress, which may influence the direction of hydride crack propagation. This research highlights the importance of interfacial coherency and provides valuable insights into the morphology and growth kinetics of hydrides in zirconium alloys.

Key words: zirconium hydride, phase-field method, temperature effect, mismatch degree

中图分类号:  (Computational modeling; simulation)

  • 82.20.Wt
81.30.-t (Phase diagrams and microstructures developed by solidification and solid-solid phase transformations) 05.70.Np (Interface and surface thermodynamics)