First-principles studies on the dynamic, mechanical, and electronic properties of ZrCr2Hx (0 x ≤ 4) under 0-20 Gpa

doi:10.1088/1674-1056/ae0893

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.

Keywords: metal hydrides proton diffusion superionic first-principles study

Received: 01 July 2025
Revised: 08 September 2025
Accepted manuscript online: 18 September 2025

PACS:	71.20.Lp	(Intermetallic compounds)
	66.30.-h	(Diffusion in solids)
	62.20.-x	(Mechanical properties of solids)
	71.15.Pd	(Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 12474223).

Corresponding Authors: Hui Wang
E-mail: wh@fysik.cn

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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First-principles studies on the dynamic, mechanical, and electronic properties of ZrCr2Hx (0 < x ≤ 4) under 0-20 Gpa

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First-principles studies on the dynamic, mechanical, and electronic properties of ZrCr₂Hx (0 < x ≤ 4) under 0-20 Gpa