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Phase behavior of protoenstatite at high pressure studied by atomistic simulations

Sandro Jahn and Roman Martonak
Phase behavior of protoenstatite at high pressure studied by atomistic simulations
American Mineralogist (July 2009) 94 (7): 950-956

Abstract

Structural phase transformations of MgSiO (sub 3) protoenstatite at high pressures are studied by atomic scale simulation techniques. Molecular-dynamics simulations and electronic-structure calculations reveal two metastable polymorphs with space groups P2 (sub 1) cn and Pbcn, respectively. They are related to protoenstatite by displacive transition mechanisms via subsequent change of the silicate chain rotations from O- to S-type. Metadynamics simulations in combination with molecular dynamics reveal possible mechanisms for the martensitic transition from protoenstatite to high-pressure clinoenstatite. Two different shear mechanisms in the (100) plane are activated during the transition. The first consists of four partial displacements in (100)[001] and (100)[010], whereas in a second step only a single shear in (100)[001] is observed.


ISSN: 0003-004X
EISSN: 1945-3027
Coden: AMMIAY
Serial Title: American Mineralogist
Serial Volume: 94
Serial Issue: 7
Title: Phase behavior of protoenstatite at high pressure studied by atomistic simulations
Affiliation: Deutsches GeoForschungsZentrum Potsdam, Potsdam, Federal Republic of Germany
Pages: 950-956
Published: 200907
Text Language: English
Publisher: Mineralogical Society of America, Washington, DC, United States
References: 31
Accession Number: 2009-084970
Categories: Mineralogy of silicates
Document Type: Serial
Bibliographic Level: Analytic
Illustration Description: illus. incl. 2 tables
Secondary Affiliation: Comenius University, SVK, Slovakia
Country of Publication: United States
Secondary Affiliation: GeoRef, Copyright 2017, American Geosciences Institute. Abstract, copyright, Mineralogical Society of America. Reference includes data from GeoScienceWorld, Alexandria, VA, United States
Update Code: 200946
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