Structural evolution and molecular dissociation of H2S under high pressures

doi:10.1088/1674-1056/ac5980

中国物理B ›› 2022, Vol. 31 ›› Issue (7): 76102-076102.doi: 10.1088/1674-1056/ac5980

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

收稿日期:2021-10-28 修回日期:2022-01-30 接受日期:2022-03-02 出版日期:2022-06-09 发布日期:2022-07-19
通讯作者: Hong-Yu Yu, Tian Cui E-mail:yuhongyu@jlu.edu.cn;cuitian@jlu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11704143, 11804113, 11604023, and 12122405).

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

Received:2021-10-28 Revised:2022-01-30 Accepted:2022-03-02 Online:2022-06-09 Published:2022-07-19
Contact: Hong-Yu Yu, Tian Cui E-mail:yuhongyu@jlu.edu.cn;cuitian@jlu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11704143, 11804113, 11604023, and 12122405).

摘要/Abstract

摘要： 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.

关键词: high pressure, crystal structure, phase transition, superconductivity

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.

Key words: high pressure, crystal structure, phase transition, superconductivity

中图分类号: (Crystallographic aspects of phase transformations; pressure effects)

61.50.Ks

82.33.Pt (Solid state chemistry) 74.25.-q (Properties of superconductors)

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[J]. 中国物理B, 2022, 31(7): 76102-076102.

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Structural evolution and molecular dissociation of H₂S under high pressures

Structural evolution and molecular dissociation of H₂S under high pressures

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