Startseite Ab initio investigation of majorite and pyrope garnets: Lattice dynamics and vibrational spectra
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Ab initio investigation of majorite and pyrope garnets: Lattice dynamics and vibrational spectra

  • Marco De La Pierre EMAIL logo und Donato Belmonte
Veröffentlicht/Copyright: 9. Januar 2016
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American Mineralogist
Aus der Zeitschrift American Mineralogist Band 101 Heft 1

Abstract

A detailed ab initio quantum-mechanical characterization is presented of the vibrational properties of pyrope and majorite garnets, using the hybrid B3LYP functional and large all electron Gaussian type basis sets. Discussed quantities include infrared (both TO and LO) and Raman frequencies, normal mode coordinates, spectroscopic intensities, mode Grüneisen parameters, isotopic substitution, and infrared and Raman spectra. Comparison with data available in the literature demonstrates the accuracy of the adopted method. Main spectral features of the two garnets are interpreted in terms of either symmetry analysis or structural contributions to the vibrational modes. Missing peaks in the experiments are discussed in light of the simulated spectra. The present high-quality vibrational data can be used to compute thermal expansivities at high-pressure and high-temperature conditions. Calculated values for majorite at the bottom of the mantle transition zone (αV = 2.2 × 10−5 K−1 at T = 1500 K and P = 20 GPa) turn out to be sensibly greater (up to three times) than those currently adopted in geophysical thermodynamic databases, thus calling for a careful revision of the numerical models for thermo-chemical convection of the Earth's mantle.

Keywords: Infrared spectrum; Raman spectrum; vibrational frequencies; mode Grüneisen parameters; thermal expansivity; ab initio quantum mechanical calculations; CRYSTAL code

Acknowledgments

The authors are thankful to the reviewers of the manuscript for their useful observations. This research was supported by computational resources provided by the Pawsey Supercomputing Centre (funded from the Australian Government and the Government of Western Australia) and the Australian National Computational Infrastructure (NCI, funded by the Australian Government). Financial support by the University of Genova (Progetto di Ateneo 2013 and 2014 to D.B.) is also gratefully acknowledged.

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  1. Manuscript handled by G. Diego Gatta.

Received: 2015-4-17
Accepted: 2015-7-14
Published Online: 2016-1-9
Published in Print: 2016-1-1

© 2016 by Walter de Gruyter Berlin/Boston

Artikel in diesem Heft

  1. Highlights and Breakthroughs
  2. A spin on lower mantle mineralogy
  3. Highlights and Breakthroughs
  4. Safe long-term immobilization of heavy metals: Looking at natural rocks
  5. Highlights and Breakthroughs
  6. Spinel in planetary systems
  7. Review
  8. Pathways for nitrogen cycling in Earth's crust and upper mantle: A review and new results for microporous beryl and cordierite
  9. Invited Centennial Article
  10. Metamorphic chronology—a tool for all ages: Past achievements and future prospects
  11. Review
  12. K-bentonites: A review
  13. Chemistry and Mineralogy of Earth's Mantle
  14. Ca-Al-silicate inclusions in natural moissanite (SiC)
  15. Special Collection: Advances in Ultrahigh-Pressure Metamorphism
  16. Immiscible melt droplets in garnet, as represented by ilmenite–magnetite–spinel spheroids in an eclogite-garnet peridotite association, Blanský les Granulite Massif, Czech Republic
  17. Special Collection: Advances in Ultrahigh-Pressure Metamorphism
  18. Tetrahedral boron in natural and synthetic HP/UHP tourmaline: Evidence from Raman spectroscopy, EMPA, and single-crystal XRD
  19. Article
  20. Radiation damage haloes in biotite investigated using high-resolution transmission electron microscopy
  21. Article
  22. A spreadsheet for calculating normative mole fractions of end-member species for Na-Ca-Li-Fe2+-Mg-Al tourmalines from electron microprobe data
  23. Article
  24. Preservation of organic matter in nontronite against iron redox cycling
  25. Article
  26. Influence of organic matter on smectite illitization: A comparison between red and dark mudstones from the Dongying Depression, China
  27. Article
  28. Intermediate members of the lime-monteponite solid solutions (Ca1–xCdxO, x = 0.36–0.55): Discovery in natural occurrence
  29. Article
  30. Ab initio investigation of majorite and pyrope garnets: Lattice dynamics and vibrational spectra
  31. Article
  32. FTIR spectroscopy of D2O and HDO molecules in the c-axis channels of synthetic beryl
  33. Article
  34. Experimental constraints on mantle sulfide melting up to 8 GPa
  35. Article
  36. Excess mixing volume, microstrain, and stability of pyrope-grossular garnets
  37. Article
  38. Phase stabilities and spin transitions of Fe3(S1−xPx) at high pressure and its implications in meteorites
  39. Special Collection: Building Planets: The Dynamics and Geochemistry of Core Formation
  40. The W-WO2 oxygen fugacity buffer (WWO) at high pressure and temperature: Implications for fO2 buffering and metal-silicate partitioning
  41. Special Collection: Rates and Depths of Magma Ascent on Earth
  42. Timescales of magma storage and migration recorded by olivine crystals in basalts of the March-April 2010 eruption at Eyjafjallajökull volcano, Iceland
  43. Letter
  44. In-situ crystal structure determination of seifertite SiO2 at 129 GPa: Studying a minor phase near Earth's core–mantle boundary
  45. New Mineral Names
  46. New Mineral Names*,†
  47. Book Review
  48. A Pictorial Guide to Metamorphic Rocks in the Field
https://doi.org/10.2138/am-2016-5382
Schlagwörter für diesen Artikel
Infrared spectrum; Raman spectrum; vibrational frequencies; mode Grüneisen parameters; thermal expansivity; ab initio quantum mechanical calculations; CRYSTAL code

Artikel in diesem Heft

  1. Highlights and Breakthroughs
  2. A spin on lower mantle mineralogy
  3. Highlights and Breakthroughs
  4. Safe long-term immobilization of heavy metals: Looking at natural rocks
  5. Highlights and Breakthroughs
  6. Spinel in planetary systems
  7. Review
  8. Pathways for nitrogen cycling in Earth's crust and upper mantle: A review and new results for microporous beryl and cordierite
  9. Invited Centennial Article
  10. Metamorphic chronology—a tool for all ages: Past achievements and future prospects
  11. Review
  12. K-bentonites: A review
  13. Chemistry and Mineralogy of Earth's Mantle
  14. Ca-Al-silicate inclusions in natural moissanite (SiC)
  15. Special Collection: Advances in Ultrahigh-Pressure Metamorphism
  16. Immiscible melt droplets in garnet, as represented by ilmenite–magnetite–spinel spheroids in an eclogite-garnet peridotite association, Blanský les Granulite Massif, Czech Republic
  17. Special Collection: Advances in Ultrahigh-Pressure Metamorphism
  18. Tetrahedral boron in natural and synthetic HP/UHP tourmaline: Evidence from Raman spectroscopy, EMPA, and single-crystal XRD
  19. Article
  20. Radiation damage haloes in biotite investigated using high-resolution transmission electron microscopy
  21. Article
  22. A spreadsheet for calculating normative mole fractions of end-member species for Na-Ca-Li-Fe2+-Mg-Al tourmalines from electron microprobe data
  23. Article
  24. Preservation of organic matter in nontronite against iron redox cycling
  25. Article
  26. Influence of organic matter on smectite illitization: A comparison between red and dark mudstones from the Dongying Depression, China
  27. Article
  28. Intermediate members of the lime-monteponite solid solutions (Ca1–xCdxO, x = 0.36–0.55): Discovery in natural occurrence
  29. Article
  30. Ab initio investigation of majorite and pyrope garnets: Lattice dynamics and vibrational spectra
  31. Article
  32. FTIR spectroscopy of D2O and HDO molecules in the c-axis channels of synthetic beryl
  33. Article
  34. Experimental constraints on mantle sulfide melting up to 8 GPa
  35. Article
  36. Excess mixing volume, microstrain, and stability of pyrope-grossular garnets
  37. Article
  38. Phase stabilities and spin transitions of Fe3(S1−xPx) at high pressure and its implications in meteorites
  39. Special Collection: Building Planets: The Dynamics and Geochemistry of Core Formation
  40. The W-WO2 oxygen fugacity buffer (WWO) at high pressure and temperature: Implications for fO2 buffering and metal-silicate partitioning
  41. Special Collection: Rates and Depths of Magma Ascent on Earth
  42. Timescales of magma storage and migration recorded by olivine crystals in basalts of the March-April 2010 eruption at Eyjafjallajökull volcano, Iceland
  43. Letter
  44. In-situ crystal structure determination of seifertite SiO2 at 129 GPa: Studying a minor phase near Earth's core–mantle boundary
  45. New Mineral Names
  46. New Mineral Names*,†
  47. Book Review
  48. A Pictorial Guide to Metamorphic Rocks in the Field
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