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Equation of state of MgSiO3-perovskite and MgO (periclase) from computer simulations — discussion

✍ Scribed by Atul Patel; G. David Price; Masanori Matsui


Book ID
117196904
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
107 KB
Volume
102
Category
Article
ISSN
0031-9201

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A quantum-mechanical study of the relati
✍ Ph. D'Arco; G. Sandrone; R. Dovesi; E. Aprà; V. R. Saunders 📂 Article 📅 1994 🏛 Springer-Verlag 🌐 English ⚖ 924 KB

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