Molecular dynamics study of MgSiO3perovskite
β Scribed by Masanori Matsui
- Publisher
- Springer-Verlag
- Year
- 1988
- Tongue
- English
- Weight
- 577 KB
- Volume
- 16
- Category
- Article
- ISSN
- 0342-1791
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π SIMILAR VOLUMES
A molecular dynamics simulation study of MgSiO3 has been performed using a large sample containing 4096 unit cells. Thermodynamic properties have been extracted using a semiclassical approximation to the correct quantum mechanical treatment, using the calculated density of states and the quantum har
The periodic ab-initio Hartree-Fock Self Consistent Field program CRYSTAL has been used to study the electronic structure and equation of state of MgSiO3 perovskite. Three space groups were considered: Pm3m (cubic; ideal untilted SiO6 octahedra), P4/mbm (tetragonal; the octahedra are allowed to defo
A high-pressure single-crystal x-ray diffraction study of perovskite-type MgSiO 3 has been completed to 12.6 GPa. The compressibility of MgSiO 3 perovskite is anisotropic with b approximately 23% less compressible than a or c which have similar compressibilities. The observed unit cell compression g
The relative stability of MgSiO3-ilmenite , MgSiO3-perovskite and (periclase+stishovite) assemblage phases as a function of the pressure is investigated with the periodic quantum mechanical ab initio Hartree-Fock program CRYSTAL. For the first time, the structure of MgSiO3-ilmenite is fully optimize