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

Research output: Contribution to journal › Article › peer-review

54 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",

year = "2000",

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doi = "10.1103/PhysRevLett.85.1254",

language = "English",

volume = "85",

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journal = "Physical Review Letters",

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T1 - Ab initio simulation of phase transitions and dissociation of H2S at high pressure

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.

UR - https://www.scopus.com/pages/publications/18244425515

U2 - 10.1103/PhysRevLett.85.1254

DO - 10.1103/PhysRevLett.85.1254

M3 - Article

AN - SCOPUS:18244425515

SN - 0031-9007

VL - 85

SP - 1254

EP - 1257

JO - Physical Review Letters

JF - Physical Review Letters

IS - 6

ER -

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

Abstract

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