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Modelling of Al impurity in perovskite and ilmenite structures of MgSiO3

✍ Scribed by Arvids Stashans; Leonardo Eras; Gastón Chamba

Publisher
Springer-Verlag
Year
2009
Tongue
English
Weight
357 KB
Volume
37
Category
Article
ISSN
0342-1791

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A quantum-mechanical study of the relati
A quantum-mechanical study of the relative stability under pressure of MgSiO3-ilmenite, MgSiO3-perovskite, and MgO-periclase+SiO2-stishovite assemblage
✍ 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