Computational model of the structural and elastic properties of the ilmenite and perovskite phases of MgSiO3
β Scribed by Masanori Matsui; Masaki Akaogi; Takeo Matsumoto
- Publisher
- Springer-Verlag
- Year
- 1987
- Tongue
- English
- Weight
- 626 KB
- Volume
- 14
- Category
- Article
- ISSN
- 0342-1791
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π SIMILAR VOLUMES
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
We have investigated the structural, elastic and electronic properties of the anti-perovskite TlNCa 3 using ab initio calculations within the generalized gradient approximation and the local density approximation for the exchange-correlation potential. The lattice constant, bulk modulus, elastic con