Activity Measurements in Orthosilicate and Metasilicate Solid Solutions. I. Mg2SiO4-Fe2SiO4and MgSiO3-FeSiO3at 1204°C
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Thermodynamic properties of MgSiO3 majorite and phase transitions near 660 km depth in MgSiO3 and Mg2SiO4: A first principles study
[1] Thermodynamic properties of MgSiO3 tetragonal majorite have been calculated at high pressures and temperatures within the quasi‐harmonic approximation based on density functional theory using the local density approximation (LDA) and the generalized gradient approximation (GGA). The LDA results compare exceptionally well with measured thermodynamic properties. A classical Monte Carlo simula...
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In this paper we report a computational study of the structural and vibrational properties of the Mg-end members forsterite, wadsleyite and ringwoodite of Mg2SiO4, and akimotoite, majorite and the perovskite phase of MgSiO3. Our calculations have been carried out in the framework of Density Functional Theory (DFT) using a plane wave basis set and the Projector-augmented Wave (PAW) method to acc...
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In the crystal structure of Y4F2[Si2O7][SiO4], three fundamental building blocks are present, viz. anionic disilicate and orthosilicate units ([Si2O7](6-) and [SiO4](4-)) and cationic [F2Y4](10+) entities. The latter are built up by two [FY3](8+) triangles sharing a common edge. The four crystallographically independent Y(3+) cations display coordination numbers of eight for one and of seven fo...
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ژورنال
عنوان ژورنال: Bulletin of the Chemical Society of Japan
سال: 1968
ISSN: 0009-2673,1348-0634
DOI: 10.1246/bcsj.41.1146