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Structures and stabilities of titanium hydride surfaces: a first-principles thermodynamic study

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Abstract

The surface structures and relative stabilities of low-miller-index surfaces of γ-TiH and γ-TiH2 have been investigated as a direct function of environmental conditions (hydrogen partial pressure pH2 and temperature T), using the first-principles thermodynamic calculations. The results were used to construct the surface phase diagrams for a wide pH2 range at T = 300 and 900 K. The γ-TiH surfaces tend to be dominated by the non-stoichiometric (110) at low pH2 values, and the most energy-favored surface termination would change from the 110-ns-2Ti1H to the 110-ns-2Ti2H and then to the 110-ns-2Ti4H as pH2 increases. For pH2 > e−43.6 at 300 K (or pH2 > e−2.5 at 900 K), γ-TiH can no longer be stable but have the tendency to transform into γ-TiH2, by consistently absorbing H from the gaseous environment. The γ-TiH2 surfaces tend to be dominated by the stoichiometric (111) facet with the 111-stoi-2H termination and with a surface energy of 1.31 J/m2.

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All data generated or analyzed during this study are included in this published article and its Supplementary Information file.

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Acknowledgements

The authors would like to thank the financial support from the Science and Technology on Reactor Fuel and Materials Laboratory of China, the National Science Foundation of China (No. 52001331), and the National MCF Energy R&D Program of China (No. 2018YFE0306100). The computational resources at the High Performance Computing Center of Central South University and Hefei Advanced Computing Center are also highly appreciated.

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Authors and Affiliations

  1. School of Materials Science and Engineering, Central South University, Changsha, 410083, China

    Yi Liu, Yuxiang Gong, Yiren Wang & Yong Jiang

  2. School of Materials Science and Engineering, Zhejiang University, Hangzhou, 310058, China

    Yi Liu

  3. Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang, 621900, China

    Chunlei Shen, Xiaosong Zhou & Xinggui Long

Authors
  1. Yi Liu
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  2. Yuxiang Gong
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Contributions

YL performed data curation and writing—original draft. YG performed visualization and data curation. YW contributed to conceptualization and supervision. YJ contributed to conceptualization, methodology, supervision, and writing—reviewing and editing. CS contributed to validation, supervision, and funding acquisition. XZ performed visualization and supervision. XL performed validation and funding acquisition.

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Correspondence to Yong Jiang or Chunlei Shen.

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Liu, Y., Gong, Y., Wang, Y. et al. Structures and stabilities of titanium hydride surfaces: a first-principles thermodynamic study. J Mater Sci 58, 12236–12250 (2023). https://doi.org/10.1007/s10853-023-08789-6

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