High-pressure hydrogen sulfide by diffusion quantum Monte Carlo
File(s)
Published version
Author(s)
Azadi, S
D. Kuhne, T
Type
Journal Article
Abstract
We revisit the enthalpy-pressure phase diagram of the various products from the different proposed decompositions of H2S at pressures above 150 GPa by means of accurate diffusion Monte Carlo simulations. Our results entail a revision of the ground-state enthalpy-pressure phase diagram. Specifically, we find that the C2/c HS2 structure is persistent up to 440 GPa before undergoing a phase transition into the C2/m phase. Contrary to density functional theory, our calculations suggest that the C2/m phase of HS is more stable than the I41/amd HS structure over the whole pressure range from 150 to 400 GPa. More importantly, we predict that the Im-3m phase is the most likely candidate for H3S, which is consistent with recent experimental x-ray diffraction measurements.
Date Issued
2017-02-27
Date Acceptance
2017-02-06
Citation
Journal of Chemical Physics, 2017, 146 (8)
ISSN
1089-7690
Publisher
AIP Publishing
Journal / Book Title
Journal of Chemical Physics
Volume
146
Issue
8
Copyright Statement
© 2017 The Authors. Published by AIP
Publishing.
Publishing.
Subjects
Chemical Physics
02 Physical Sciences
03 Chemical Sciences
09 Engineering
Publication Status
Published
Article Number
084503