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Prediction on Phase Stabilities of the Zr–H System from the First-Principles

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Acta Metallurgica Sinica (English Letters) Aims and scope

Abstract

Basic fundamentals governing the hydrogenation of Zr and its alloys have both theoretical and practical importance. In this work, first-principles calculations have been performed to evaluate the relative stabilities of various possible phases in ZrHx (x = 1–2) under different temperatures and pressures. It was predicted that fct-γ and ε phases with various different H-atom configurations can be energetically favorable for ZrHx (x = 1, 1.25 and 1.5), while ZrH1.75 and ZrH2 prefer fct-ε phase only. Fcc-δ phase is less favored in energy at any H concentrations, but can be mechanically stable in some cases. The thermodynamically stable and metastable phase stability diagrams were then constructed for a wide temperature and H concentration range, to predict the environment-dependent formation of ZrHx during hydrogenation.

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Acknowledgements

This work was financially supported by the National MCF Energy R&D Program of China (Project No. 2018YFE0306100) and the National Natural Science Foundation of China (No. 51971249).

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Authors and Affiliations

  1. Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang, 621999, China

    Miao Chen, Xiaosong Zhou, Shuming Peng & Yibei Fu

  2. State Key Laboratory for Powder Metallurgy, School of Materials Science and Engineering, Central South University, Changsha, 410083, China

    Wu Qin, Yixuan Hu, Yiren Wang & Yong Jiang

Authors
  1. Miao Chen
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  2. Wu Qin
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  3. Yixuan Hu
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  4. Yiren Wang
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  5. Yong Jiang
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  7. Shuming Peng
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Correspondence to Yong Jiang or Shuming Peng.

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Chen, M., Qin, W., Hu, Y. et al. Prediction on Phase Stabilities of the Zr–H System from the First-Principles. Acta Metall. Sin. (Engl. Lett.) 34, 514–522 (2021). https://doi.org/10.1007/s40195-020-01113-0

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  • DOI: https://doi.org/10.1007/s40195-020-01113-0

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