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Title: The metallization and superconductivity of dense hydrogen sulfide

Abstract

Hydrogen sulfide (H{sub 2}S) is a prototype molecular system and a sister molecule of water (H{sub 2}O). The phase diagram of solid H{sub 2}S at high pressures remains largely unexplored arising from the challenges in dealing with the pressure-induced weakening of S–H bond and larger atomic core difference between H and S. Metallization is yet achieved for H{sub 2}O, but it was observed for H{sub 2}S above 96 GPa. However, the metallic structure of H{sub 2}S remains elusive, greatly impeding the understanding of its metallicity and the potential superconductivity. We have performed an extensive structural study on solid H{sub 2}S at pressure ranges of 10–200 GPa through an unbiased structure prediction method based on particle swarm optimization algorithm. Besides the findings of candidate structures for nonmetallic phases IV and V, we are able to establish stable metallic structures violating an earlier proposal of elemental decomposition into sulfur and hydrogen [R. Rousseau, M. Boero, M. Bernasconi, M. Parrinello, and K. Terakura, Phys. Rev. Lett. 85, 1254 (2000)]. Our study unravels a superconductive potential of metallic H{sub 2}S with an estimated maximal transition temperature of ∼80 K at 160 GPa, higher than those predicted for most archetypal hydrogen-containing compounds (e.g., SiH{sub 4},more » GeH{sub 4}, etc.)« less

Authors:
; ;  [1];  [2];  [3]
  1. School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116 (China)
  2. Department of Physics and Engineering Physics, University of Saskatchewan, Saskatchewan S7N 5E2 (Canada)
  3. State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China)
Publication Date:
OSTI Identifier:
22252915
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 140; Journal Issue: 17; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DECOMPOSITION; GERMANIUM HYDRIDES; HYDROGEN; HYDROGEN SULFIDES; PHASE DIAGRAMS; SILANES; SOLIDS; SUPERCONDUCTIVITY; TRANSITION TEMPERATURE; WATER

Citation Formats

Li, Yinwei, Hao, Jian, Li, Yanling, Liu, Hanyu, and Ma, Yanming. The metallization and superconductivity of dense hydrogen sulfide. United States: N. p., 2014. Web. doi:10.1063/1.4874158.
Li, Yinwei, Hao, Jian, Li, Yanling, Liu, Hanyu, & Ma, Yanming. The metallization and superconductivity of dense hydrogen sulfide. United States. https://doi.org/10.1063/1.4874158
Li, Yinwei, Hao, Jian, Li, Yanling, Liu, Hanyu, and Ma, Yanming. 2014. "The metallization and superconductivity of dense hydrogen sulfide". United States. https://doi.org/10.1063/1.4874158.
@article{osti_22252915,
title = {The metallization and superconductivity of dense hydrogen sulfide},
author = {Li, Yinwei and Hao, Jian and Li, Yanling and Liu, Hanyu and Ma, Yanming},
abstractNote = {Hydrogen sulfide (H{sub 2}S) is a prototype molecular system and a sister molecule of water (H{sub 2}O). The phase diagram of solid H{sub 2}S at high pressures remains largely unexplored arising from the challenges in dealing with the pressure-induced weakening of S–H bond and larger atomic core difference between H and S. Metallization is yet achieved for H{sub 2}O, but it was observed for H{sub 2}S above 96 GPa. However, the metallic structure of H{sub 2}S remains elusive, greatly impeding the understanding of its metallicity and the potential superconductivity. We have performed an extensive structural study on solid H{sub 2}S at pressure ranges of 10–200 GPa through an unbiased structure prediction method based on particle swarm optimization algorithm. Besides the findings of candidate structures for nonmetallic phases IV and V, we are able to establish stable metallic structures violating an earlier proposal of elemental decomposition into sulfur and hydrogen [R. Rousseau, M. Boero, M. Bernasconi, M. Parrinello, and K. Terakura, Phys. Rev. Lett. 85, 1254 (2000)]. Our study unravels a superconductive potential of metallic H{sub 2}S with an estimated maximal transition temperature of ∼80 K at 160 GPa, higher than those predicted for most archetypal hydrogen-containing compounds (e.g., SiH{sub 4}, GeH{sub 4}, etc.)},
doi = {10.1063/1.4874158},
url = {https://www.osti.gov/biblio/22252915}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 17,
volume = 140,
place = {United States},
year = {Wed May 07 00:00:00 EDT 2014},
month = {Wed May 07 00:00:00 EDT 2014}
}