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
β¦ LIBER β¦
Computer simulation of the MgSiO3polymorphs
β Scribed by Masanori Matsui; Geoffrey D. Price
- Publisher
- Springer-Verlag
- Year
- 1992
- Tongue
- English
- Weight
- 791 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0342-1791
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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