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

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

Research output: Contribution to journalArticle

40 Citations (Scopus)

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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Ab initio simulation of phase transitions and dissociation of H2S at high pressure. / Rousseau, Roger; Boero, Mauro; Bernasconi, Marco; Parrinello, Michele; Terakura, Kiyoyuki.

In: Physical Review Letters, Vol. 85, No. 6, 07.08.2000, p. 1254-1257.

Research output: Contribution to journalArticle

Rousseau, Roger ; Boero, Mauro ; Bernasconi, Marco ; Parrinello, Michele ; Terakura, Kiyoyuki. / Ab initio simulation of phase transitions and dissociation of H2S at high pressure. In: Physical Review Letters. 2000 ; Vol. 85, No. 6. pp. 1254-1257.
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