Azadi, S;
Kuhne, TD;
(2017)
High-pressure hydrogen sulfide by diffusion quantum Monte Carlo.
Journal of Chemical Physics
, 146
, Article 084503. 10.1063/1.4976836.
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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.
| Type: | Article |
|---|---|
| Title: | High-pressure hydrogen sulfide by diffusion quantum Monte Carlo |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/1.4976836 |
| Publisher version: | https://doi.org/10.1063/1.4976836 |
| Language: | English |
| Additional information: | This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | Science & Technology, Physical Sciences, Chemistry, Physical, Physics, Atomic, Molecular & Chemical, Chemistry, Physics, HARTREE-FOCK PSEUDOPOTENTIALS, GPA 1.4 MBAR, CU-O SYSTEM, MOLECULAR-HYDROGEN, SULFUR HYDRIDE, WAVE-FUNCTIONS, SUPERCONDUCTIVITY, METALLIZATION, PHASE, BA |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10048520 |
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