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

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

doi:10.1103/PhysRevLett.85.1254

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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53 Scopus citations

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 language	English
Pages (from-to)	1254-1257
Number of pages	4
Journal	Physical Review Letters
Volume	85
Issue number	6
DOIs	https://doi.org/10.1103/PhysRevLett.85.1254
State	Published - Aug 7 2000
Externally published	Yes

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10.1103/PhysRevLett.85.1254

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title = "Ab initio simulation of phase transitions and dissociation of H2S at high pressure",

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.",

author = "Roger Rousseau and Mauro Boero and Marco Bernasconi and Michele Parrinello and Kiyoyuki Terakura",

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AU - Rousseau, Roger

AU - Boero, Mauro

AU - Bernasconi, Marco

AU - Parrinello, Michele

AU - Terakura, Kiyoyuki

PY - 2000/8/7

Y1 - 2000/8/7

N2 - 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.

AB - 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.

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U2 - 10.1103/PhysRevLett.85.1254

DO - 10.1103/PhysRevLett.85.1254

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VL - 85

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JO - Physical Review Letters

JF - Physical Review Letters

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

Abstract

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