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Special Issue:
SPECIAL TOPIC — John Tse: Pioneer in high-pressure materials science
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| SPECIAL TOPIC — John Tse: Pioneer in high-pressure materials science |
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First-principles studies on the dynamic, mechanical, and electronic properties of ZrCr2Hx (0 < x ≤ 4) under 0-20 Gpa |
| Wenhui Zhang(张文慧) and Hui Wang(王晖)† |
| Key Laboratory for Photonic and Electronic Bandgap Materials (Ministry of Education), School of Physics and Electronic Engineering, Harbin Normal University, Harbin 150025, China |
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Abstract Ternary metal hydrides play a vital role in the search for conventional high-temperature superconductors under near-ambient pressures. In this study, we examine the dynamic, mechanical, and electronic properties of the C15-type ZrCr$_{2}$H$_{x}$ ($0 < x \le 4$) compounds at 0-20 GPa using first-principles simulations. We find that protons diffuse predominantly via the interstitial network composed of $g$ and $e$ sites, avoiding high-barrier $b$ sites. Proton diffusion is insignificant at 300 K, but increases markedly with increasing temperature, leading to superionic transitions at 900 K in all these hydrides. Diffusion enhances the occupation probability of neighboring interstitial sites, resulting in short H-H separations that violate the Switendick criterion. The calculated thermoelastic properties indicate mechanical stability of ZrCr$_{2}$H$_{x}$ at room temperature. In ZrCr$_{2}$H$_{4}$, the high hydrogen concentration leads to a clear contribution of H $s$ orbitals to metallicity, suggesting that C15-type intermetallic hydrides have great potential to form high-temperature superconductors at low pressures.
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Received: 01 July 2025
Revised: 08 September 2025
Accepted manuscript online: 18 September 2025
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PACS:
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71.20.Lp
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(Intermetallic compounds)
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66.30.-h
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(Diffusion in solids)
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62.20.-x
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(Mechanical properties of solids)
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71.15.Pd
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(Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 12474223). |
Corresponding Authors:
Hui Wang
E-mail: wh@fysik.cn
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Cite this article:
Wenhui Zhang(张文慧) and Hui Wang(王晖) First-principles studies on the dynamic, mechanical, and electronic properties of ZrCr2Hx (0 < x ≤ 4) under 0-20 Gpa 2026 Chin. Phys. B 35 057101
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