Incorporation of Fe3+ into forsterite and wadsleyite
-
Nicola C. Richmond
and
John P. Brodholt
Abstract
An atomistic computer simulation study has been undertaken to determine the energies associated with different mechanisms of Fe3+ incorporation into forsterite and wadsleyite, and to determine why Fe3+ substitutions into some mantle minerals (such as forsterite) are less favorable than in others. We have also compared our results to previous results obtained for perovskite. In all three phases, the most favorable substitution mechanism is Fe3+ entering both the Mg and Si sites. In forsterite, the energy of incorporation is 2 eV less favorable than the same mechanism in perovskite and 1 eV less favorable than in wadsleyite. These differences are due to significantly different energies for the substitution of Fe3+ into the Si site in each of these silicates. This substitution was most favorable in perovskite (octahedral site), less favorable in wadsleyite (tetrahedral site) and least favorable in forsterite (also tetrahedral). The energy difference between forsterite and wadsleyite was found to be the result of structural effects. The linked tetrahedra in wadsleyite are able to distort more easily to accommodate Fe3+ than the isolated SiO4 tetrahedra in forsterite.
© 2015 by Walter de Gruyter Berlin/Boston
Articles in the same Issue
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Articles in the same Issue
- Measurement of crystal size distributions
- Pressure dependence of the solubility of Ar and Kr in melts of the system SiO2-NaAlSi2O6
- Solubility behavior of water in haploandesitic melts at high pressure and high temperature
- Proton-containing defects at forsterite {010} tilt grain boundaries and stepped surfaces
- Incorporation of Fe3+ into forsterite and wadsleyite
- Molecular dynamics simulation of Al/Si-ordered plagioclase feldspar
- Cation ordering and structural variations with temperature in MgAl2O4 spinel: An X-ray single-crystal study
- Aluminium coordination in tektites: A XANES study
- Crystal structure of Cr-mullite
- Structure of synthetic 2-line ferrihydrite by electron nanodiffraction
- Transmission electron microscopy study of gaudefroyite, Ca8Mn6 3+[(BO3)6(CO3)2O6]
- Nano- to micro-scale decompression products in ultrahigh-pressure phengite: HRTEM and AEM study, and some petrological implications
- New insights into the mechanism for chloritization of biotite using polytype analysis
- The dissolution of hectorite: In-situ, real-time observations using atomic force microscopy
- Quantification of minor phases in growth kinetics experiments with powder X-ray diffraction
- Illite-smectite structural changes during metamorphism in black Cambrian Alum shales from the Baltic area
- The tremolite-actinolite-ferro–actinolite series: Systematic relationships among cell parameters, composition, optical properties, and habit, and evidence of discontinuities
- Cordierite I: The coordination of Fe2+
- Cordierite II: The role of CO2 and H2O
- Crystal chemical variations in Li- and Fe-rich micas from Pikes Peak batholith (central Colorado)
- The crystal structure of TlAlSiO4: The role of inert pairs in exclusion of Tl from silicate minerals
- The structure of agrinierite: a Sr-containing uranyl oxide hydrate mineral
- The crystal structure of namibite, Cu(BiO)2VO4(OH), and revision of its symmetry
- The crystal structure of pararobertsite and its relationship to mitridatite
- Description and crystal structure of cabalzarite Ca(Mg,Al,Fe)2(AsO4)2(H2O,OH)2, a new mineral of the tsumcorite group
- Tegengrenite, a new, rhombohedral spinel-related Sb mineral from the Jakobsberg Fe-Mn deposit, Värmland, Sweden
