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Thermal conductivity of molten and glassy NaAlSi3O8, CaMgSi2O6, and Mg2SiO4 by non-equilibrium molecular dynamics at elevated temperature and pressure

  • Dane Tikunoff and Frank J. Spera EMAIL logo
Published/Copyright: November 12, 2014
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American Mineralogist
From the journal American Mineralogist Volume 99 Issue 11-12

Abstract

Non-equilibrium molecular dynamics (NEMD) simulations are used to compute the phonon thermal conductivity (k) for liquids and glasses of composition Mg2SiO4, CaMgSi2O6, and NaAlSi3O8 at 2000-4500 K and 0-30 GPa based on classical potentials. These compositions span the range of melt polymerization states in natural systems at ambient pressure. The NEMD results compare well with available laboratory measurements on molten NaAlSi3O8 and CaMgSi2O6 at 1 bar. Thermal conductivities decrease with increasing temperature (T), increase with increasing pressure (P), and at low pressure increase slightly as the mean coordination number of Si and Al around oxygen increases, in the sequence Mg2SiO4, CaMgSi2O6, and NaAlSi3O8. At 3500 K, the thermal conductivity of CaMgSi2O6 at 0, 10, 20, and 30 GPa is 1.1, 2.1, 2.5, and 3 W/mK, respectively. At ambient pressure (0.2 ± 0.15 GPa), k = 1.2 and 0.5 W/mK at 2500 and 4500 K, respectively, for CaMgSi2O6. For NaAlSi3O8 composition, k varies from 1.7 to 2.7 W/mK at 3050 K for pressures of 6 and 30 GPa, respectively. Mg2SiO4 liquid at ambient pressure (0.07 ± 0.16 GPa) is found to have thermal conductivities of 1.36 and 0.7 W/mK at 2500 and 4500 K, respectively. Tables giving computed k values for all compositions are included for state points studied. The trade-off between T and P implies that the phonon thermal conductivity of silicate liquids at mantle depths increases substantially (factor of 2-3) along isentropes.

Keywords : Thermal conductivity; molecular dynamics; silicate; mineral; amorphous; melt; temperature; pressure
Received: 2014-2-3
Accepted: 2014-5-6
Published Online: 2014-11-12
Published in Print: 2014-11-1

© 2014 by Walter de Gruyter Berlin/Boston

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https://doi.org/10.2138/am-2014-4918
Keywords for this article
Thermal conductivity; molecular dynamics; silicate; mineral; amorphous; melt; temperature; pressure

Articles in the same Issue

  1. Highlights and Breakthroughs Merrillite and apatite as recorders of planetary magmatic processes
  2. Highlights and Breakthroughs Comparing clays from Mars and Earth: Implications for martian habitability
  3. Data-driven abductive discovery in mineralogy
  4. Thermal expansion of fluorapatite-hydroxylapatite crystalline solutions
  5. Synthesis and structure of carbonated barium and lead fluorapatites: Effect of cation size on A-type carbonate substitution
  6. Optical absorption spectroscopy study of the causes for color variations in natural Fe-bearing gahnite: Insights from iron valency and site distribution data
  7. Si-magnetite nano-precipitates in silician magnetite from banded iron formation: Z-contrast imaging and ab initio study
  8. Ordering kinetics in synthetic Mg(Al,Fe3+)2O4 spinels: Quantitative elucidation of the whole Al-Mg-Fe partitioning, rate constants, activation energies
  9. Experimental study of phlogopite reaction rim formation on olivine in phonolite melts: Kinetics, reaction rates, and residence times
  10. Etch-pit size, dissolution rate, and time in the experimental dissolution of olivine: Implications for estimating olivine lifetime at the surface of Mars
  11. Ferrian saponite from the Santa Monica Mountains (California, U.S.A., Earth): Characterization as an analog for clay minerals on Mars with application to Yellowknife Bay in Gale Crater
  12. A large spectral survey of small lunar craters: Implications for the composition of the lunar mantle
  13. In-situ characterization of oxalic acid breakdown at elevated P and T: Implications for organic C-O-H fluid sources in petrologic experiments
  14. Slawsonite-celsian-hyalophane assemblage from a picrite sill (Prague Basin, Czech Republic)
  15. Determining hematite content from NUV/Vis/NIR spectra: Limits of detection
  16. The role of water in generation of group II kimberlite magmas: Constraints from multiple saturation experiments
  17. Quantum mechanical modeling of hydrolysis and H2O-exchange in Mg-, Ca-, and Nisilicate clusters: Implications for dissolution mechanisms of olivine minerals
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  19. Energetics of lanthanide-doped calcium phosphate apatite
  20. Thermal conductivity of molten and glassy NaAlSi3O8, CaMgSi2O6, and Mg2SiO4 by non-equilibrium molecular dynamics at elevated temperature and pressure
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  22. Ab initio calculations of elastic constants of plagioclase feldspars
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  28. Characterization of porosity in sulfide ore minerals: A USANS/SANS study
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  30. High-pressure elasticity of sodium majorite garnet, Na2MgSi5O12
  31. Armstrongite from Khan Bogdo (Mongolia): Crystal structure determination and implications for zeolite-like cation exchange properties
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  33. New Mineral Names
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