Dissociation products and structures of solid H2S at strong compression

Li, Yinwei; Wang, Lin; Liu, Hanyu; Zhang, Yunwei; Hao, Jian; Pickard, Chris J.; Nelson, Joseph R.; Needs, Richard J.; Li, Wentao; Huang, Yanwei; Errea, Ion; Calandra, Matteo; Mauri, Francesco; Ma, Yanming

doi:10.1103/PhysRevB.93.020103

Dissociation products and structures of solid $H_{2} S$ at strong compression

Journal Article · Mon Jan 11 00:00:00 EST 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.93.020103· OSTI ID:1387308

Li, Yinwei ^[1]; Wang, Lin ^[2]; Liu, Hanyu ^[3]; Zhang, Yunwei ^[4]; Hao, Jian ^[1]; Pickard, Chris J. ^[5]; Nelson, Joseph R. ^[6]; Needs, Richard J. ^[6]; Li, Wentao ^[7]; Huang, Yanwei ^[7]; Errea, Ion ^[8]; Calandra, Matteo ^[9]; Mauri, Francesco ^[9]; Ma, Yanming ^[4]

Jiangsu Normal Univ., Xuzhou (China)
Center for High Pressure Science and Technology Advanced Research, Shanghai (China); Jilin Univ., Changchun (China). State Key Lab. of Superhard Materials
Jilin Univ., Changchun (China). State Key Lab. of Superhard Materials; Carnegie Inst. of Washington, Washington D.C. (United States)
Jilin Univ., Changchun (China). State Key Lab. of Superhard Materials
Univ. of Cambridge (United Kingdom)
Cavendish Lab., Cambridge (United Kingdom)
Center for High Pressure Science and Technology Advanced Research, Shanghai (China)
Donostia International Physics Center (DIPC), Gipuzkoa (Spain); Univ. of the Basque Country, Donostia (Spain)
Sorbonne Univ., Paris (France)

Hydrogen sulfides have recently received a great deal of interest due to the record high superconducting temperatures of up to 203 K observed on strong compression of dihydrogen sulfide (

H_{2} S

). A joint theoretical and experimental study is presented in this paper in which decomposition products and structures of compressed

H_{2} S

are characterized, and their superconducting properties are calculated. In addition to the experimentally known

H_{2} S

and

H_{3} S

phases, our first-principles structure searches have identified several energetically competitive stoichiometries that have not been reported previously:

H_{2} S_{3}, H_{3} S_{2}, {HS}_{2}

, and

H_{4} S_{3}

. In particular,

H_{4} S_{3}

is predicted to be thermodynamically stable within a large pressure range of 25–113 GPa. High-pressure x-ray diffraction measurements confirm the presence of

H_{3} S

and

H_{4} S_{3}

through decomposition of

H_{2} S

that emerges at 27 GPa and coexists with residual

H_{2} S

, at least up to the highest pressure of 140 GPa studied in our experiments. Electron-phonon coupling calculations show that

H_{4} S_{3}

has a small

T_{c}

of below 2 K, and that

H_{2} S

is mainly responsible for the observed superconductivity of samples prepared at low temperature (

< 100

K).

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)

Sponsoring Organization:: Agence nationale de la recherche (ANR); Engineering and Physical Sciences Research Council (EPSRC); National Natural Science Foundation of China (NSFC); Spanish Ministry of Economy and Competitiveness; USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: NA0002006; SC0001057

OSTI ID:: 1387308

Alternate ID(s):: OSTI ID: 1234300

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 2 Vol. 93; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Hydrogen sulfide at high pressure: Change in stoichiometry Goncharov, Alexander; Lobanov, Sergey S.; Kruglov, Ivan Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/pubdb-2019-01795	text	January 2016
Hydrogen sulfide at high pressure: change in stoichiometry Goncharov, Alexander F.; Lobanov, Sergey; Kruglov, Ivan arXiv https://doi.org/10.48550/arxiv.1604.05752	text	January 2016
Superconductivity in Solid Benzene Molecular Crystal Zhong, Guo-Hua; Yang, Chun-Lei; Chen, Xiao-Jia arXiv https://doi.org/10.48550/arxiv.1612.01217	text	January 2016
High-pressure phases of group II difluorides: polymorphism and superionicity Nelson, J. R.; Needs, R. J.; Pickard, C. J. arXiv https://doi.org/10.48550/arxiv.1702.00746	text	January 2017
High-pressure phase diagram of hydrogen and deuterium sulfides from first principles: structural and vibrational properties including quantum and anharmonic effects Bianco, Raffaello; Errea, Ion; Calandra, Matteo arXiv https://doi.org/10.48550/arxiv.1802.07968	text	January 2018

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75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
catalysis (heterogeneous)
charge transport
energy storage (including batteries and capacitors)
hydrogen and fuel cells
materials and chemistry by design
mesostructured materials
phonons
solar (photovoltaic)
superconductivity
synthesis (novel materials)
thermoelectric