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

中国物理B ›› 2026, Vol. 35 ›› Issue (5): 57101-057101.doi: 10.1088/1674-1056/ae0893

所属专题： SPECIAL TOPIC — John Tse: Pioneer in high-pressure materials science

First-principles studies on the dynamic, mechanical, and electronic properties of ZrCr₂H_x (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

收稿日期:2025-07-01 修回日期:2025-09-08 接受日期:2025-09-18 出版日期:2026-04-24 发布日期:2026-05-15
通讯作者: Hui Wang E-mail:wh@fysik.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 12474223).

First-principles studies on the dynamic, mechanical, and electronic properties of ZrCr₂H_x (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

Received:2025-07-01 Revised:2025-09-08 Accepted:2025-09-18 Online:2026-04-24 Published:2026-05-15
Contact: Hui Wang E-mail:wh@fysik.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 12474223).

摘要/Abstract

摘要： 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.

关键词: metal hydrides, proton diffusion, superionic, first-principles study

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.

Key words: metal hydrides, proton diffusion, superionic, first-principles study

中图分类号: (Intermetallic compounds)

71.20.Lp

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)

Wenhui Zhang(张文慧) and Hui Wang(王晖). First-principles studies on the dynamic, mechanical, and electronic properties of ZrCr₂H_x (0 < x ≤ 4) under 0-20 Gpa[J]. 中国物理B, 2026, 35(5): 57101-057101.

Wenhui Zhang(张文慧) and Hui Wang(王晖). First-principles studies on the dynamic, mechanical, and electronic properties of ZrCr₂H_x (0 < x ≤ 4) under 0-20 Gpa[J]. Chin. Phys. B, 2026, 35(5): 57101-057101.

参考文献

[1] Drozdov A P, Kong P P, Minkov V S, Besedin S P, Kuzovnikov M A, Mozaffari S, Balicas L, Balakirev F F, Graf D E, Prakapenka V B, Greenberg E, Knyazev D A, Tkacz M and Eremets M I 2019 Nature 569 528
[2] Somayazulu M, Ahart M, Mishra A K, Geballe Z M, Baldini M, Meng Y, Struzhkin V V and Hemley R J 2019 Phys. Rev. Lett. 122 027001
[3] Wang H, Tse J S, Tanaka K, Iitaka T and Ma Y M 2012 Proc. Nat. Acad. Sci. USA 109 6463
[4] Liu H Y, Naumov I I, Hoffmann R, Ashcroft NWand Hemley R J 2017 Proc. Nat. Acad. Sci. USA 114 6990
[5] Kong P P, Minkov V S, Kuzovnikov M A, Drozdov A P, Besedin S P, Mozaffari S, Balicas L, Balakirev F F, Prakapenka V B, Chariton S, Knyazev D A, Greenberg E and Eremets M I 2021 Nat. Commun. 12 5075
[6] Ma L, Wang K, Xie Y, Yang X, Wang Y Y, Zhou M, Liu H Y, Yu X H, Zhao Y S, Wang H B, Liu G T and Ma Y M 2022 Phys. Rev. Lett. 128 167001
[7] Semenok D V, Kvashnin A G, Ivanova A G, Svitlyk V, Fominski V Y, Sadakov A V, Sobolevskiy O A, Pudalov V M, Troyan I A and Oganov A R 2020 Mater. Today 33 36
[8] Zhang Z H, Cui T, Hutcheon M J, Shipley A M, Song H, Du M Y, Kresin V Z, Duan D F, Pickard C J and Yao Y S 2022 Phys. Rev. Lett. 128 047001
[9] Cerqueira T F T, Fang YW, Errea I, Sanna A and MarquesMA L 2024 Adv. Funct. Mater. 34 2404043
[10] Jiang B W, Luo X S, Sun Y, Zhong X, Lv J, Xie Y, Ma Y M and Liu H Y 2025 Phys. Rev. B 111 054505
[11] Dolui K, Conway L J, Heil C, Strobel T A, Prasankumar R P and Pickard C J 2024 Phys. Rev. Lett. 132 166001
[12] Yu F F, Xiang X, Xu C H, Zu X T and Hu S L 2024 Int. J. Hydrogen Energy 81 1288
[13] Zhu B S, Shao D X, Pei C Y, Wang Q, Wu J F and Qi Y P 2025 Phys. Rev. B 111 054517
[14] Gu T T, Cui W W, Hao J, Shi J M, Durajski A P, Liu H Y and Li Y W 2024 Phys. Rev. B 110 064105
[15] He X L, Zhao W B, Xie Y, Hermann A, Hemley R J, Liu H Y and Ma Y M 2024 Proc. Nat. Acad. Sci. USA 121 e2401840121
[16] Zhang K X, Yu J K, Zhang Y C, Guo J N, Wang Y L, Jiang C, Huang X L and Cui T 2025 J. Am. Chem. Soc. 147 11879
[17] Song X X, Hao X K, Wei X D, He X L, Liu H Y, Ma L, Liu G T, Wang H B, Niu J Y, Wang S J, Qi Y P, Liu Z Y, Hu W T, Xu B, Wang L, Gao G Y and Tian Y J 2024 J. Am. Chem. Soc. 146 13797
[18] Chen W H, Huang X L, Semenok D V, Chen S, Zhou D, Zhang K X, Oganov A R and Cui T 2023 Nat. Commun. 14 2660
[19] Bi J K, Nakamoto Y, Zhang P Y, Shimizu K, Zou B, Liu H Y, Zhou M, Liu G T, Wang H B and Ma Y M 2022 Nat. Commun. 13 5952
[20] Radaković J, Belosěvić-Č avor J and Koteski V 2013 Int. J. Hydrogen Energy 38 9229
[21] Stein F and Leineweber A 2021 J. Mater. Sci. 56 5321
[22] Switendick A C 1979 Z. Phys. Chem. Neue Folge 117 89
[23] Rao B K and Jena P 1985 Phys. Rev. B 31 6726
[24] Borgschulte A, Terreni J, Billeter E, Daemen L, Cheng Y, Pandey A, Łodziana Z, Hemley R J and Ramirez-Cuesta A J 2020 Proc. Nat. Acad. Sci. USA 117 4021
[25] Shen H, Zhang J X, Paul Boncour V, Li P, Li Z,Wu Y and Jiang L 2024 J. Rare Earths 42 803
[26] Budziak A and Szafraniec J 2023 Energies 16 7383
[27] Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[28] Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[29] Blöchl P E 1994 Phys. Rev. B 50 17953
[30] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[31] Henkelman G, Uberuaga B P and Jónsson H 2000 J. Chem. Phys. 113 9901
[32] Treffenstädt L L, Schindler T and Schmidt M 2022 SciPost Phys. 12 133
[33] Haddadian E J, Zhang H, Freed K F and Douglas J F 2017 Sci. Rep. 7 41671
[34] Hill R 1952 Proc. Phys. Soc. A 65 349
[35] Deringer V L, Tchougréeff A L and Dronskowski R 2011 J. Phys. Chem. A 115 5461
[36] Momma K and Izumi F 2011 J. Appl. Crystallogr. 44 1272
[37] Miwa K and Asahi R 2019 Int. J. Hydrogen Energy 44 23708
[38] Kumar P, Kormann F, Grabowski B and Ikeda Y 2019 Acta Mater. 297 121319

First-principles studies on the dynamic, mechanical, and electronic properties of ZrCr₂H_x (0 < x ≤ 4) under 0-20 Gpa

First-principles studies on the dynamic, mechanical, and electronic properties of ZrCr₂H_x (0 < x ≤ 4) under 0-20 Gpa

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 11

Metrics

本文评价

推荐阅读 0

[1]	Pei Zhou(周佩), Yuhang Li(李宇航), Junjie Wang(王俊杰), Qing Lu(鲁清), Yu Han(韩瑜), Chi Ding(丁驰), Yang Ni(倪洋), Xiaomeng Wang(王晓梦), and Jian Sun(孙建). Coexistence of superconducting and superionic states in lithium boron compounds under high pressure[J]. 中国物理B, 2026, 35(5): 56201-056201.
[2]	Xiao-Zhen Yan(颜小珍), Quan-Xian Wu(邬泉县), Lei-Lei Zhang(张雷雷), and Yang-Mei Chen(陈杨梅). Pressure-stabilized Li₂K electride with superconducting behavior[J]. 中国物理B, 2025, 34(9): 97405-097405.
[3]	Yueqiang Lan(兰越强), Tushagu Abudouwufu(吐沙姑·阿不都吾甫), Alexander Tolstoguzov, and Dejun Fu(付德君). Structural and transport properties of a-RbCu₄Cl₃I₂ at room temperature by molecular dynamics simulation[J]. 中国物理B, 2025, 34(7): 76501-076501.
[4]	Xiao-Zhen Yan(颜小珍), Xing-Zi Zhou(周幸姿), Chao-Fei Liu(刘超飞), Yin-Li Xu(徐寅力), Yi-Bin Huang(黄毅斌), Xiao-Wei Sheng(盛晓伟), and Yang-Mei Chen(陈杨梅). First-principles study on stability and superconductivity of ternary hydride LaYH_x (x =2, 3, 6 and 8)[J]. 中国物理B, 2024, 33(8): 86301-086301.
[5]	Fude Li(李福德), Hao Wang(王豪), Jinlong Li(李津龙), and Huayun Geng(耿华运). Prediction of superionic state in LiH₂ at conditions enroute to nuclear fusion[J]. 中国物理B, 2023, 32(10): 106103-106103.
[6]	Zhiqiang Ye(叶志强), Yawei Lei(雷亚威), Jingdan Zhang(张静丹), Yange Zhang(张艳革), Xiangyan Li(李祥艳), Yichun Xu(许依春), Xuebang Wu(吴学邦), C. S. Liu(刘长松), Ting Hao(郝汀), and Zhiguang Wang(王志光). Effects of oxygen concentration and irradiation defects on the oxidation corrosion of body-centered-cubic iron surfaces: A first-principles study[J]. 中国物理B, 2022, 31(8): 86802-086802.
[7]	Shuangxi Wang(王双喜) and Ping Zhang(张平). Topological properties of Sb(111) surface: A first-principles study[J]. 中国物理B, 2022, 31(4): 47105-047105.
[8]	邵宽, 韩晗, 张伟, 王昌英, 郭永亮, 任翠兰, 怀平. First-principles study of helium clustering at initial stage in ThO₂[J]. 中国物理B, 2017, 26(9): 97101-097101.
[9]	Nazia Erum,Muhammad Azhar Iqbal. First principles investigation of protactinium-based oxide-perovskites for flexible opto—electronic devices[J]. 中国物理B, 2017, 26(4): 47102-047102.
[10]	秦国平, 王新强, 郑继, 孔春阳, 阮海波, 李万俊, 赵永红, 孟祥丹. First-principles study on nonlocal ferromagnetism in (Cu, N)-codoped ZnO[J]. 中国物理B, 2013, 22(5): 57101-057101.
[11]	伞晓娇, 何志, 马琰铭, 崔田, 刘冰冰, 邹广田. Electronic structure and optical properties of LiXH₃ and XLiH₃ (X=Be, B or C)[J]. 中国物理B, 2008, 17(6): 2222-2228.