Molecular dynamics simulations and first-principles electronic structure calculations are used to study the structural behavior of orthoenstatite, MgSiO 3 , at high pressures. The calculations suggest two possible high-pressure polymorphs of orthoenstatite, one with P2 1 ca and the other with Pbca s
✦ LIBER ✦
High-pressure phase transitions in MgSiO3 orthoenstatite studied by atomistic computer simulation
✍ Scribed by Jahn, S.
- Book ID
- 120244882
- Publisher
- Mineralogical Society of America
- Year
- 2008
- Tongue
- English
- Weight
- 985 KB
- Volume
- 93
- Category
- Article
- ISSN
- 0003-004X
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## Abstract We studied polymorphic transitions occurring in β‐Ge~3~N~4~ metastably compressed to high pressures (__P__ = 40 GPa) at room temperature. Previous studies under high‐pressure–high‐temperature conditions have shown that this phase transforms into a newly discovered spinel‐structured mate