Hydrogen sulfide at high pressure: Change in stoichiometry
Abstract
Hydrogen sulfide (H2S) was studied by x-ray synchrotron diffraction and Raman spectroscopy up to 150 GPa at 180–295 K and by quantum-mechanical variable-composition evolutionary simulations. The experiments show that H2S becomes unstable with respect to formation of compounds with different structure and composition, including Cccm and a body-centered cubic like (R3m or Im – 3m) H3S, the latter one predicted previously to show a record-high superconducting transition temperature, a Tc of 203 K. Furthermore, these experiments provide experimental ground for understanding of this record-high Tc. The experimental results are supported by theoretical structure searches that suggest the stability of H3S, H4S3, H5S8, H3S5, and HS2 compounds that have not been reported previously at elevated pressures.
- Authors:
-
- Chinese Academy of Sciences, Anhui (China); Carnegie Inst. of Washington, Argonne, IL (United States); Univ. of Science and Technology of China, Hefei (China)
- Carnegie Inst. of Washington, Argonne, IL (United States); V. S. Sobolev Institute of Geology and Mineralogy, Novosibirsk (Russia)
- Moscow Inst. of Physics and Technology (Russia); All-Russia Research Institute of Automatics, Moscow (Russia)
- Carnegie Inst. of Washington, Argonne, IL (United States); South China Univ. of Technology, Guangzhou (China); Center for High Pressure Science and Technology Advanced Research, Shanghai (China)
- Chinese Academy of Sciences, Anhui (China); Carnegie Inst. of Washington, Argonne, IL (United States); Center for High Pressure Science and Technology Advanced Research, Shanghai (China)
- Moscow Inst. of Physics and Technology (Russia); All-Russia Research Institute of Automatics, Moscow (Russia); Skolkovo Inst. of Science and Technology, Moscow (Russia); State Univ. of New York, Stony Brook, NY (United States); Northwestern Polytechnical Univ., Xi'an (China)
- Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)
- Univ. of Chicago, IL (United States)
- Publication Date:
- Research Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); Defense Advanced Research Projects Agency (DARPA); Ministry of Education and Science of Russian Federation; ARO; NSFC
- OSTI Identifier:
- 1253790
- Alternate Identifier(s):
- OSTI ID: 1252349
- Grant/Contract Number:
- AC02-06CH11357; AC02-98CH10086; EAR-1114313; B08040; DMR-1231586; W31P4Q1210008; W31P4Q1310005; 14.B25.31.0032; W911NF-13-1-0231; EAR-152064; 1531583; 21473211; FG02-94ER14466
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 93; Journal Issue: 17; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- ENGLISH
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; composition; phase diagrams; pressure effects; superconducting gap; high-temperature superconductors; superconductors; Raman spectroscopy; X-ray scattering; condensed matter & materials physics
Citation Formats
Goncharov, Alexander F., Lobanov, Sergey S., Kruglov, Ivan, Zhao, Xiao-Miao, Chen, Xiao-Jia, Oganov, Artem R., Konôpková, Zuzana, and Prakapenka, Vitali B. Hydrogen sulfide at high pressure: Change in stoichiometry. United States: N. p., 2016.
Web. doi:10.1103/PhysRevB.93.174105.
Goncharov, Alexander F., Lobanov, Sergey S., Kruglov, Ivan, Zhao, Xiao-Miao, Chen, Xiao-Jia, Oganov, Artem R., Konôpková, Zuzana, & Prakapenka, Vitali B. Hydrogen sulfide at high pressure: Change in stoichiometry. United States. https://doi.org/10.1103/PhysRevB.93.174105
Goncharov, Alexander F., Lobanov, Sergey S., Kruglov, Ivan, Zhao, Xiao-Miao, Chen, Xiao-Jia, Oganov, Artem R., Konôpková, Zuzana, and Prakapenka, Vitali B. Tue .
"Hydrogen sulfide at high pressure: Change in stoichiometry". United States. https://doi.org/10.1103/PhysRevB.93.174105. https://www.osti.gov/servlets/purl/1253790.
@article{osti_1253790,
title = {Hydrogen sulfide at high pressure: Change in stoichiometry},
author = {Goncharov, Alexander F. and Lobanov, Sergey S. and Kruglov, Ivan and Zhao, Xiao-Miao and Chen, Xiao-Jia and Oganov, Artem R. and Konôpková, Zuzana and Prakapenka, Vitali B.},
abstractNote = {Hydrogen sulfide (H2S) was studied by x-ray synchrotron diffraction and Raman spectroscopy up to 150 GPa at 180–295 K and by quantum-mechanical variable-composition evolutionary simulations. The experiments show that H2S becomes unstable with respect to formation of compounds with different structure and composition, including Cccm and a body-centered cubic like (R3m or Im – 3m) H3S, the latter one predicted previously to show a record-high superconducting transition temperature, a Tc of 203 K. Furthermore, these experiments provide experimental ground for understanding of this record-high Tc. The experimental results are supported by theoretical structure searches that suggest the stability of H3S, H4S3, H5S8, H3S5, and HS2 compounds that have not been reported previously at elevated pressures.},
doi = {10.1103/PhysRevB.93.174105},
journal = {Physical Review B},
number = 17,
volume = 93,
place = {United States},
year = {Tue May 10 00:00:00 EDT 2016},
month = {Tue May 10 00:00:00 EDT 2016}
}
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Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
High-pressure phase of solid hydrogen sulfide
journal, July 1996
- Endo, S.; Honda, A.; Sasaki, S.
- Physical Review B, Vol. 54, Issue 2
Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system
journal, March 2016
- Errea, Ion; Calandra, Matteo; Pickard, Chris J.
- Nature, Vol. 532, Issue 7597
Molecular Dissociation in Deuterium Sulfide under High Pressure: Infrared and Raman Study
journal, September 2000
- Sakashita, Mami; Fujihisa, H.; Yamawaki, H.
- The Journal of Physical Chemistry A, Vol. 104, Issue 38
High-pressure phase transitions of solid S probed by Fourier-transform infrared spectroscopy
journal, March 1997
- Shimizu, H.; Ushida, T.; Sasaki, S.
- Physical Review B, Vol. 55, Issue 9
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Synchrotron infrared spectroscopy at megabar pressures: Vibrational dynamics of hydrogen to 180 GPa
journal, August 1992
- Hanfland, M.; Hemley, R. J.; Mao, H. K.
- Physical Review Letters, Vol. 69, Issue 7
New developments in evolutionary structure prediction algorithm USPEX
journal, April 2013
- Lyakhov, Andriy O.; Oganov, Artem R.; Stokes, Harold T.
- Computer Physics Communications, Vol. 184, Issue 4
First-principles study of the pressure and crystal-structure dependences of the superconducting transition temperature in compressed sulfur hydrides
journal, June 2015
- Akashi, Ryosuke; Kawamura, Mitsuaki; Tsuneyuki, Shinji
- Physical Review B, Vol. 91, Issue 22
The metallization and superconductivity of dense hydrogen sulfide
journal, May 2014
- Li, Yinwei; Hao, Jian; Liu, Hanyu
- The Journal of Chemical Physics, Vol. 140, Issue 17
A little bit of lithium does a lot for hydrogen
journal, October 2009
- Zurek, E.; Hoffmann, R.; Ashcroft, N. W.
- Proceedings of the National Academy of Sciences, Vol. 106, Issue 42
Pressure-Induced Molecular Dissociation and Metallization in Hydrogen-Bonded Solid
journal, August 1997
- Sakashita, M.; Yamawaki, H.; Fujihisa, H.
- Physical Review Letters, Vol. 79, Issue 6
Molecular dissociation and two low-temperature high-pressure phases of
journal, June 2004
- Fujihisa, Hiroshi; Yamawaki, Hiroshi; Sakashita, Mami
- Physical Review B, Vol. 69, Issue 21
Dissociation products and structures of solid at strong compression
journal, January 2016
- Li, Yinwei; Wang, Lin; Liu, Hanyu
- Physical Review B, Vol. 93, Issue 2
Novel Cooperative Interactions and Structural Ordering in
journal, December 2011
- Strobel, Timothy A.; Ganesh, P.; Somayazulu, Maddury
- Physical Review Letters, Vol. 107, Issue 25
Pressure-induced decomposition of solid hydrogen sulfide
journal, May 2015
- Duan, Defang; Huang, Xiaoli; Tian, Fubo
- Physical Review B, Vol. 91, Issue 18
Superconductivity in Hydrogen Dominant Materials: Silane
journal, March 2008
- Eremets, M. I.; Trojan, I. A.; Medvedev, S. A.
- Science, Vol. 319, Issue 5869
Ab initio Simulation of Phase Transitions and Dissociation of at High Pressure
journal, August 2000
- Rousseau, Roger; Boero, Mauro; Bernasconi, Marco
- Physical Review Letters, Vol. 85, Issue 6
Crystal structure of the superconducting phases of S and Se
journal, June 2005
- Degtyareva, Olga; Gregoryanz, Eugene; Somayazulu, Maddury
- Physical Review B, Vol. 71, Issue 21
Hydrogen Dominant Metallic Alloys: High Temperature Superconductors?
journal, May 2004
- Ashcroft, N. W.
- Physical Review Letters, Vol. 92, Issue 18
Structures of Phases and IV under high pressure
journal, February 1998
- Fujihisa, H.; Yamawaki, H.; Sakashita, M.
- Physical Review B, Vol. 57, Issue 5, p. 2651-2654
Pressure-induced metallization of dense (H2S)2H2 with high-Tc superconductivity
journal, November 2014
- Duan, Defang; Liu, Yunxian; Tian, Fubo
- Scientific Reports, Vol. 4, Issue 1
Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system
journal, August 2015
- Drozdov, A. P.; Eremets, M. I.; Troyan, I. A.
- Nature, Vol. 525, Issue 7567
Synthesis of lithium polyhydrides above 130 GPa at 300 K
journal, June 2015
- Pépin, Charles; Loubeyre, Paul; Occelli, Florent
- Proceedings of the National Academy of Sciences, Vol. 112, Issue 25
How Evolutionary Crystal Structure Prediction Works—and Why
journal, March 2011
- Oganov, Artem R.; Lyakhov, Andriy O.; Valle, Mario
- Accounts of Chemical Research, Vol. 44, Issue 3
What superconducts in sulfur hydrides under pressure and why
journal, February 2015
- Bernstein, N.; Hellberg, C. Stephen; Johannes, M. D.
- Physical Review B, Vol. 91, Issue 6
High-Pressure Hydrogen Sulfide from First Principles: A Strongly Anharmonic Phonon-Mediated Superconductor
journal, April 2015
- Errea, Ion; Calandra, Matteo; Pickard, Chris J.
- Physical Review Letters, Vol. 114, Issue 15
Evolutionary Crystal Structure Prediction as a Method for the Discovery of Minerals and Materials
journal, January 2010
- Oganov, A. R.; Ma, Y.; Lyakhov, A. O.
- Reviews in Mineralogy and Geochemistry, Vol. 71, Issue 1
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
journal, June 2006
- Oganov, Artem R.; Glass, Colin W.
- The Journal of Chemical Physics, Vol. 124, Issue 24
High temperature superconductivity in sulfur and selenium hydrides at high pressure
journal, March 2016
- Flores-Livas, José A.; Sanna, Antonio; Gross, E. K. U.
- The European Physical Journal B, Vol. 89, Issue 3
Raman Spectroscopy of Dense and the Transition to Symmetric Hydrogen Bonds
journal, September 1999
- Goncharov, Alexander F.; Struzhkin, Viktor V.; Mao, Ho-kwang
- Physical Review Letters, Vol. 83, Issue 10
High-resolution X-ray luminescence extension imaging
journal, February 2021
- Ou, Xiangyu; Qin, Xian; Huang, Bolong
- Nature, Vol. 590, Issue 7846
What superconducts in sulfur hydrides under pressure, and why
text, January 2015
- Bernstein, N.; Hellberg, C. S.; Johannes, M. D.
- arXiv
Pressure-induced decomposition of solid hydrogen sulfide
text, January 2015
- Duan, Defang; Huang, Xiaoli; Tian, Fubo
- arXiv
High temperature superconductivity in sulfur and selenium hydrides at high pressure
text, January 2015
- Flores-Livas, José A.; Sanna, Antonio; Gross, E. K. U.
- arXiv
Works referencing / citing this record:
Raman spectroscopy studies on dimethyl selenium at pressures of up to 40.6 GPa
journal, February 2018
- Qin, Zhenxing; Wang, Wenhai; Wu, Yujie
- Journal of Raman Spectroscopy, Vol. 49, Issue 4
Hydrogen-rich superconductors at high pressures: Hydrogen-rich superconductors
journal, September 2017
- Wang, Hui; Li, Xue; Gao, Guoying
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1
Ab Initio Approach and Its Impact on Superconductivity
journal, October 2018
- Duan, Defang; Yu, Hongyu; Xie, Hui
- Journal of Superconductivity and Novel Magnetism, Vol. 32, Issue 1
Pressure-induced superconducting ternary hydride H3SXe: A theoretical investigation
journal, August 2018
- Li, Da; Liu, Yan; Tian, Fu-Bo
- Frontiers of Physics, Vol. 13, Issue 5
Structure prediction drives materials discovery
journal, April 2019
- Oganov, Artem R.; Pickard, Chris J.; Zhu, Qiang
- Nature Reviews Materials, Vol. 4, Issue 5
A unique metallic phase of H 3 S at high-pressure: sulfur in three different local environments
journal, January 2018
- Verma, Ashok K.; Modak, P.
- Physical Chemistry Chemical Physics, Vol. 20, Issue 41
Superconductivity of boron-doped graphane under high pressure
journal, January 2019
- Cheng, Ya; Wang, Xianlong; Zhang, Jie
- RSC Advances, Vol. 9, Issue 14
Synthesis and stability of hydrogen selenide compounds at high pressure
journal, November 2017
- Pace, Edward J.; Binns, Jack; Peña Alvarez, Miriam
- The Journal of Chemical Physics, Vol. 147, Issue 18
Structural, electronic, vibrational, and superconducting properties of hydrogenated chlorine
journal, August 2018
- Durajski, Artur P.; Szczȩśniak, Radosław
- The Journal of Chemical Physics, Vol. 149, Issue 7
Elastic properties of single crystal hydrogen sulfide: A Brillouin scattering study under high pressure-temperature
journal, September 2018
- Zhou, Di; Huang, Xiaoli; Li, Xin
- Journal of Applied Physics, Vol. 124, Issue 12
High-temperature superconductivity in alkaline and rare earth polyhydrides at high pressure: A theoretical perspective
journal, February 2019
- Zurek, Eva; Bi, Tiange
- The Journal of Chemical Physics, Vol. 150, Issue 5
Helium-hydrogen immiscibility at high pressures
journal, March 2019
- Wang, Yu; Zhang, Xiao; Jiang, Shuqing
- The Journal of Chemical Physics, Vol. 150, Issue 11
Superconductivity in solid benzene molecular crystal
journal, May 2018
- Zhong, Guo-Hua; Yang, Chun-Lei; Chen, Xiao-Jia
- Journal of Physics: Condensed Matter, Vol. 30, Issue 24
Favored decomposition paths of hydrogen sulfide at high pressure
journal, March 2019
- Cui, Ting Ting; Chen, Da; Li, Jian Chen
- New Journal of Physics, Vol. 21, Issue 3
Refined phase diagram of the H-S system with high- superconductivity
journal, December 2017
- Kruglov, Ivan; Akashi, Ryosuke; Yoshikawa, Seiji
- Physical Review B, Vol. 96, Issue 22
The Road Map toward Room-Temperature Superconductivity: Manipulating Different Pairing Channels in Systems Composed of Multiple Electronic Components
journal, July 2017
- Bussmann-Holder, Annette; Köhler, Jürgen; Simon, Arndt
- Condensed Matter, Vol. 2, Issue 3
Structure Prediction Drives Materials Discovery
text, January 2019
- Oganov, Artem; Pickard, Christopher; Zhu, Qiang
- Apollo - University of Cambridge Repository
Ab Initio Approach and Its Impact on Superconductivity
text, January 2019
- Duan, D.; Yu, H.; Xie, H.
- Apollo - University of Cambridge Repository
Superconductivity in Solid Benzene Molecular Crystal
text, January 2016
- Zhong, Guo-Hua; Yang, Chun-Lei; Chen, Xiao-Jia
- arXiv
High-pressure phase diagram of hydrogen and deuterium sulfides from first principles: structural and vibrational properties including quantum and anharmonic effects
text, January 2018
- Bianco, Raffaello; Errea, Ion; Calandra, Matteo
- arXiv