Ab Initio simulations were carried out to identify the structure and stability with respect to dissociation of Phase V and VI of H2S. To uncover the structure of the high pressure phases, Car-Parrinello constant pressure simulations were carried out. At 30 GPa, a new phase (Phase V) was observed, which in turn transformed into another structure (Phase VI) at 50 GPa.
ASJC Scopus subject areas
- Physics and Astronomy(all)