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Structural evolution and molecular dissociation of H2S under high pressures |
| Wen-Ji Shen(沈文吉)1, Tian-Xiao Liang(梁天笑)1, Zhao Liu(刘召)1, Xin Wang(王鑫)1, De-Fang Duan(段德芳)1, Hong-Yu Yu(于洪雨)1,†, and Tian Cui(崔田)2,1,‡ |
1 College of Physics, Jilin University, Changchun 130012, China;
2 Institute of High Pressure Physics, School of Physical Science and Technology, Ningbo University, Ningbo 315211, China |
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Abstract Solid H$_{2}$S as the precursor for H$_{3}$S with incredible superconducting properties under high pressure, has recently attracted extensive attention. Here in this work, we propose two new phases of H$_{2}$S with $P$4$_{2}/n$ and $I$4$_{1}/a$ lattice symmetries in a pressure range of 0 GPa-30 GPa through first-principles structural searches, which complement the phase transition sequence. Further an $ab initio$ molecular dynamics simulation confirms that the molecular phase $P2/c$ of H$_{2}$S is gradually dissociated with the pressure increasing and reconstructs into a new $P$2$_{1}/m$ structure at 160 GPa, exhibiting the superconductivity with $T_{\rm c}$ of 82.5 K. Our results may provide a guidance for the theoretical study of low-temperature superconducting phase of H$_{2}$S.
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Received: 28 October 2021
Revised: 30 January 2022
Accepted manuscript online: 02 March 2022
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PACS:
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61.50.Ks
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(Crystallographic aspects of phase transformations; pressure effects)
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82.33.Pt
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(Solid state chemistry)
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74.25.-q
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(Properties of superconductors)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11704143, 11804113, 11604023, and 12122405). |
Corresponding Authors:
Hong-Yu Yu, Tian Cui
E-mail: yuhongyu@jlu.edu.cn;cuitian@jlu.edu.cn
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Cite this article:
Wen-Ji Shen(沈文吉), Tian-Xiao Liang(梁天笑), Zhao Liu(刘召), Xin Wang(王鑫), De-Fang Duan(段德芳), Hong-Yu Yu(于洪雨), and Tian Cui(崔田) Structural evolution and molecular dissociation of H2S under high pressures 2022 Chin. Phys. B 31 076102
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