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Title: Thermodynamics and superconductivity of S x Se 1 - x H 3

Abstract

The compression of SH 2 and its subsequent decomposition to SH 3, presumably in a cubic $$Im\bar{3}m$$ structure, has lead to the discovery of conventional superconductivity with the highest measured and confirmed Tsub>c to date, 203 K at 160 GPa. Recent theoretical studies suggest that a mixture of S with other elements of the chalcogen group could improve the superconducting temperature. Here, we present a detailed analysis of the thermodynamic properties of S and Se mixtures in the bcc lattice with $$Im\bar{3}m$$ symmetry using a cluster expansion technique to explore the phase diagram of S xSe 1-xH 3. In contrast to earlier reports, we find that S 0.5Se 0.5H 3 is not stable in the pressure range between 150 and 200 GPa. However, phases at compositions S 0.2Se 0.8H 3, S $$0.\bar3$$Se $$0.\bar6$$H 3, and S 0.6Se 0.4H 3 are stable at 200 GPa, while additional phases at S 0.25Se 0.75H 3 and S 0.75Se 0.25H 3 are accessible at lower pressures. Electron-phonon calculations show that the values of T c are consistently lower for all ternary phases, indicating that mixtures of S and Se with H might not be a viable route towards compounds with improved superconducting properties.

Authors:
 [1]
  1. Cornell Univ., Ithaca, NY (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE
OSTI Identifier:
1544115
Alternate Identifier(s):
OSTI ID: 1494224
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 99; Journal Issue: 6; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Amsler, Maximilian. Thermodynamics and superconductivity of SxSe1-xH3. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.99.060102.
Amsler, Maximilian. Thermodynamics and superconductivity of SxSe1-xH3. United States. doi:10.1103/PhysRevB.99.060102.
Amsler, Maximilian. Mon . "Thermodynamics and superconductivity of SxSe1-xH3". United States. doi:10.1103/PhysRevB.99.060102.
@article{osti_1544115,
title = {Thermodynamics and superconductivity of SxSe1-xH3},
author = {Amsler, Maximilian},
abstractNote = {The compression of SH2 and its subsequent decomposition to SH3, presumably in a cubic $Im\bar{3}m$ structure, has lead to the discovery of conventional superconductivity with the highest measured and confirmed Tsub>c to date, 203 K at 160 GPa. Recent theoretical studies suggest that a mixture of S with other elements of the chalcogen group could improve the superconducting temperature. Here, we present a detailed analysis of the thermodynamic properties of S and Se mixtures in the bcc lattice with $Im\bar{3}m$ symmetry using a cluster expansion technique to explore the phase diagram of SxSe1-xH3. In contrast to earlier reports, we find that S0.5Se0.5H3 is not stable in the pressure range between 150 and 200 GPa. However, phases at compositions S0.2Se0.8H3, S$0.\bar3$Se$0.\bar6$H3, and S0.6Se0.4H3 are stable at 200 GPa, while additional phases at S0.25Se0.75H3 and S0.75Se0.25H3 are accessible at lower pressures. Electron-phonon calculations show that the values of Tc are consistently lower for all ternary phases, indicating that mixtures of S and Se with H might not be a viable route towards compounds with improved superconducting properties.},
doi = {10.1103/PhysRevB.99.060102},
journal = {Physical Review B},
number = 6,
volume = 99,
place = {United States},
year = {2019},
month = {2}
}

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