Ab initio simulation of phase transitions and dissociation of H2S at high pressure

Roger Rousseau, Mauro Boero, Marco Bernasconi, Michele Parrinello, Kiyoyuki Terakura

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Abstract

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.

Original languageEnglish
Pages (from-to)1254-1257
Number of pages4
JournalPhysical review letters
Volume85
Issue number6
DOIs
Publication statusPublished - Aug 7 2000

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ASJC Scopus subject areas

  • Physics and Astronomy(all)

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