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High-pressure Raman spectroscopy, vibrational mode calculation, and heat capacity calculation of calcium ferrite-type MgAl2O4 and CaAl2O4

  • Hiroshi Kojitani EMAIL logo , Daniel M. Többens and Masaki Akaogi
Published/Copyright: March 7, 2015
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American Mineralogist
From the journal American Mineralogist Volume 98 Issue 1

Abstract

High-pressure micro-Raman spectroscopic measurements of calcium ferrite-type MgAl2O4 and CaAl2O4 were made using a diamond-anvil cell high-pressure apparatus. The pressure dependence of frequencies of 18 Raman peaks for calcium ferrite-type MgAl2O4 and 26 Raman peaks for calcium ferrite-type CaAl2O4 were determined up to 20 GPa at ambient temperature. The mode Grüneisen parameter for each observed Raman mode was obtained from the pressure dependence of frequencies. Vibrational mode calculations by first principles using density functional theory were also performed for assignment of Raman peaks and for estimating frequencies of Raman inactive modes. From the obtained mode Grüneisen parameters and the results of the vibrational mode calculations, thermal Grüneisen parameters were determined to be 1.50(5) for calcium ferrite-type MgAl2O4 and 1.31(3) for calcium ferrite-type CaAl2O4. These thermal Grüneisen parameters were applied to heat capacity and vibrational entropy calculations using Kieffer model.

Keywords : Raman spectroscopy; high pressure; Grüneisen parameter; heat capacity; calcium ferrite; MgAl2O4; CaAl2O4
Received: 2012-1-5
Accepted: 2012-9-6
Published Online: 2015-3-7
Published in Print: 2013-1-1

© 2015 by Walter de Gruyter Berlin/Boston

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https://doi.org/10.2138/am.2013.4095
Keywords for this article
Raman spectroscopy; high pressure; Grüneisen parameter; heat capacity; calcium ferrite; MgAl2O4; CaAl2O4

Articles in the same Issue

  1. H/D isotope effects in brucite at low temperatures
  2. Coupled H and Nb, Cr, and V trace element behavior in synthetic rutile at 600 °C, 400 MPa and possible geological application
  3. Dissolution-reprecipitation vs. solid-state diffusion: Mechanism of mineral transformations in sylvanite, (AuAg)2Te4, under hydrothermal conditions
  4. Compression and structure of brucite to 31 GPa from synchrotron X-ray diffraction and infrared spectroscopy studies
  5. Full analysis of feldspar texture and crystal structure by combining X-ray and electron techniques
  6. Correlating planar microstructures in shocked zircon from the Vredefort Dome at multiple scales: Crystallographic modeling, external and internal imaging, and EBSD structural analysis
  7. A spectroscopic and carbon-isotope study of mixed-habit diamonds: Impurity characteristics and growth environment
  8. Thermal infrared and Raman microspectroscopy of moganite-bearing rocks
  9. Mineralogical characterization and formation of Fe-Si oxyhydroxide deposits from modern seafloor hydrothermal vents
  10. Cathodoluminescence properties of quartz eyes from porphyry-type deposits: Implications for the origin of quartz
  11. Microbeam X-ray analysis of Ce3+/Ce4+ in Ti-rich minerals: A case study with titanite (sphene) with implications for multivalent trace element substitution in minerals
  12. Aluminum ordering and clustering in Al-rich synthetic phlogopite: The influence of fluorine investigated by {19F/1H} 29Si CPMAS NMR spectroscopy
  13. DFT+U investigation of the catalytic properties of ferruginous clay
  14. A thermodynamic model for silica and aluminum in alkaline solutions with high ionic strength at elevated temperatures up to 100 °C: Applications to zeolites
  15. Nanopores in hematite (α-Fe2O3) nanocrystals observed by electron tomography
  16. Berthierine-like mineral formation and stability during the interaction of kaolinite with metallic iron at 90 °C under anoxic and oxic conditions
  17. An X-ray diffraction study of the pressure-induced hydration in cordierite at 4–5 GPa
  18. Natural occurrence of keatite precipitates in UHP clinopyroxene from the Kokchetav Massif: A TEM investigation
  19. High-pressure Raman spectroscopy, vibrational mode calculation, and heat capacity calculation of calcium ferrite-type MgAl2O4 and CaAl2O4
  20. First-principles study on the high-pressure phase transition and elasticity of KAlSi3O8 hollandite
  21. Zircon growth and recrystallization during progressive metamorphism, Barrovian zones, Scotland
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  23. Rongibbsite, Pb2(Si4Al)O11(OH), a new zeolitic aluminosilicate mineral with an interrupted framework from Maricopa County, Arizona, U.S.A.
  24. Quadratite, AgCdAsS3: Chemical composition, crystal structure, and OD character
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  26. Crystal chemistry of layered Pb oxychloride minerals with PbO-related structures: Part II. Crystal structure of vladkrivovichevite, [Pb32O18][Pb4Mn2O]Cl14(BO3)8·2H2O
  27. Amorphous materials: Properties, structure, and durability: Acceleration and inhibition effects of phosphate on phase transformation of amorphous calcium carbonate into vaterite
  28. Letter: Implications of equilibrium and disequilibrium among crystal phases in the Bishop Tuff
  29. Letter: Actinides in Geology, Energy, and the Environment: Chemistry and radiation effects of davidite
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