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A computational model of cation ordering in the magnesioferrite-qandilite (MgFe2O4- Mg2TiO4) solid solution and its potential application to titanomagnetite (Fe3O4-Fe2TiO4)

  • Richard J. Harrison EMAIL logo , Erika J. Palin and Natasha Perks
Published/Copyright: March 7, 2015
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American Mineralogist
From the journal American Mineralogist Volume 98 Issue 4

Abstract

Cation ordering in the magnesioferrite-qandilite (MgFe2O4-Mg2TiO4) solid solution has been investigated using an interatomic potential model combined with Monte Carlo simulations. The dominant chemical interaction controlling the thermodynamic mixing behavior of the solid solution is a positive nearest-neighbor pairwise interaction between tetrahedrally coordinated Fe3+ and octahedrally coordinated Ti4+ (JTOFeTi). The predicted cation distribution evolves gradually from the Néel-Chevalier model to the Akimoto model as a function of increasing JTOFeTi, with JTOFeTi = 1000 ± 100 K providing an adequate description of both the temperature and composition dependence of the cation distribution and the presence of a miscibility gap. Although Mg is a good analog of Fe2+ in end-member spinels, a comparison of model predictions for MgFe2O4-Mg2TiO4 with observed cation ordering behavior in titanomagnetite (Fe3O4-Fe2TiO4) demonstrates that the analog breaks down for Fe3O4-rich compositions, where a value of JTOFeTi closer to zero is needed to explain the observed cation distribution. It is proposed that screening of Ti4+ by mobile charge carriers on the octahedral sublattice is responsible for the dramatic reduction in JTOFeTi. If confirmed, this conclusion will have significant implications for attempts to create a realistic thermodynamic model of titanomagnetite.

Keywords : Magnesioferrite; qandilite; titanomagnetite; cation distribution; computer simulations
Received: 2012-8-8
Accepted: 2012-10-29
Published Online: 2015-3-7
Published in Print: 2013-4-1

© 2015 by Walter de Gruyter Berlin/Boston

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https://doi.org/10.2138/am.2013.4318
Keywords for this article
Magnesioferrite; qandilite; titanomagnetite; cation distribution; computer simulations

Articles in the same Issue

  1. Highlight and Breakthrough. A fresh look at crystals in the Bishop Tuff
  2. Actinides in Geology, Energy, and the Environment. Remobilization of U and REE and the formation of secondary minerals in oxidized U deposits
  3. Actinides in Geology, Energy, and the Environment. Revision of the symmetry and the crystal structure of čejkaite, Na4(UO2)(CO3)3
  4. Characterization of ferric arsenate-sulfate compounds: Implications for arsenic control in refractory gold processing residues
  5. Crystal structure and chemistry of skarn-associated bismuthian vesuvianite
  6. Transformation of graphite to lonsdaleite and diamond in the Goalpara ureilite directly observed by TEM
  7. Quartz nanocrystals in the 2.48 Ga Dales Gorge banded iron formation of Hamersley, Western Australia: Evidence for a change from submarine to subaerial volcanism at the end of the Archean
  8. Synthesis and characterization of amphiboles along the tremolite–glaucophane join
  9. Elasticity of franklinite and trends for transition-metal oxide spinels
  10. Redox systematics of martian magmas with implications for magnetite stability
  11. Hydrogen incorporation and the oxidation state of iron in ringwoodite: A spectroscopic study
  12. Hydrous ringwoodite to 5 K and 35 GPa: Multiple hydrogen bonding sites resolved with FTIR spectroscopy
  13. Calibration of zircon as a Raman spectroscopic pressure sensor to high temperatures and application to water-silicate melt systems
  14. Computational study of the elastic behavior of the 2M1 muscovite-paragonite series
  15. Vanadium L2,3 XANES experiments and first-principles multielectron calculations: Impact of second-nearest neighboring cations on vanadium-bearing fresnoites
  16. A time-resolved X-ray diffraction study of Cs exchange into hexagonal H-birnessite
  17. Grain-boundary diffusion rates inferred from grain-size variations of quartz in metacherts from a contact aureole
  18. On the use of unpolarized infrared spectroscopy for quantitative analysis of absorbing species in birefringent crystals
  19. A computational model of cation ordering in the magnesioferrite-qandilite (MgFe2O4- Mg2TiO4) solid solution and its potential application to titanomagnetite (Fe3O4-Fe2TiO4)
  20. 3T-phlogopite from Kasenyi kamafugite (SW Uganda): EPMA, XPS, FTIR, and SCXRD study
  21. Revision of the crystal structure and chemical formula of haiweeite, Ca(UO2)2(Si5O12)(OH)2·6H2O
  22. Cation arrangement in the octahedral and tetrahedral sheets of cis-vacant polymorph of dioctahedral 2:1 phyllosilicates by quantum mechanical calculations
  23. High-pressure phase transitions of Fe3–xTixO4 solid solution up to 60 GPa correlated with electronic spin transition
  24. Hydrogen incorporation in crystalline zircon: Insight from ab initio calculations
  25. The vibrational features of hydroxylapatite and type A carbonated apatite: A first principle contribution
  26. STEM investigation of exsolution lamellae and “c” reflections in Ca-rich dolomite from the Platteville Formation, western Wisconsin
  27. Karenwebberite, Na(Fe2+,Mn2+)PO4, a new member of the triphylite group from the Malpensata pegmatite, Lecco Province, Italy
  28. The crystal structure of ramdohrite, Pb5.9Fe0.1Mn0.1In0.1Cd0.2Ag2.8Sb10.8S24: A new refinement
  29. Static disorders of atoms and experimental determination of Debye temperature in pyrope: Low- and high-temperature single-crystal X-ray diffraction study—Discussion
  30. Static disorders of atoms and experimental determination of Debye temperature in pyrope: Low- and high-temperature single-crystal X-ray diffraction study—Reply
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