Article
Licensed
Unlicensed
Requires Authentication
Transport properties and equation of state of 1-bar eutectic melt in the system CaAl2Si2O8-CaMgSi2O6 by molecular dynamics simulation
-
G. Ben Martin
,
Mark Ghiorso
Published/Copyright:
April 2, 2015
Abstract
Empirical potential molecular dynamics (EPMD) simulations of 1-bar eutectic composition liquid in the system CaAl2Si2O8-CaMgSi2O6 have been conducted using the interatomic pair-potential of Matsui (1998). Simulations using ~10 000 atoms over a wide range of conditions (r: 2200-5000 kg/m3; T: 1600-5500 K; P: 0-170 GPa) were used to derive an equation of state, determine self-diffusivities for all atoms, calculate melt viscosity, and investigate melt structures by coordination statistics. EOS results compare well to laboratory shock wave data up to ~25 GPa, diverging at higher pressure. Based on simulations of the end-member compositions of the join using the same potential, non-ideality in the volume of mixing at pressures below 10 GPa disappears at higher pressures. Ideal volume mixing at elevated pressure is consistent with inferences from laboratory shock wave studies of liquids in this system. The non-ideal volume of mixing at low pressure is directly correlated to structural differences between the end-member liquids and the mixing of cation-anion coordination polyhedra of differing volume. Self-diffusivities show reasonable agreement with laboratory values, with activation energies and activation volumes in the range 90-100 kJ/mol and 1-3 cm3/mol, respectively. Shear viscosities at 3500 K span from 1.8 × 10-3 Pa·s at low P to ~4.4 × 10-3 Pa·s at ~14 GPa.
Keywords : Anorthite; diopside; eutectic; high pressure; transport; structure; equation of state; diffusion; viscosity; volume mixing; basalt
Received: 2011-4-19
Accepted: 2012-3-13
Published Online: 2015-4-2
Published in Print: 2012-7-1
© 2015 by Walter de Gruyter Berlin/Boston
You are currently not able to access this content.
You are currently not able to access this content.
Articles in the same Issue
- Mercury (Hg) mineral evolution: A mineralogical record of supercontinent assembly, changing ocean geochemistry, and the emerging terrestrial biosphere
- The 3.65 Å phase, MgSi(OH)6: Structural insights from DFT-calculations and T-dependent IR spectroscopy
- Vertical zonation of the Barcroft granodiorite, White Mountains, California: Implications for magmatic processes
- Minerals in cement chemistry: A single-crystal neutron diffraction and Raman spectroscopic study of thaumasite, Ca3Si(OH)6(CO3)(SO4)·12H2O
- A new high-pressure phase transition in natural Fe-bearing orthoenstatite
- Aluminum solubility in TiO2 rutile at high pressure and experimental evidence for a CaCl2-structured polymorph
- First record and timing of UHP metamorphism from zircon in the Xitieshan terrane: Implications for the evolution of the entire North Qaidam metamorphic belt
- Lead in zircon at the atomic scale
- Characterization of fluor-chlorapatites by electron probe microanalysis with a focus on time-dependent intensity variation of halogens
- An inversion-based self-calibration for SIMS measurements: Application to H, F, and Cl in apatite
- Second boiling effects on the Al-content of hornblende rims from an exhumed Cretaceous arc pluton, Stewart Island, New Zealand
- Heat transfer in plagioclase feldspars
- Transport properties and equation of state of 1-bar eutectic melt in the system CaAl2Si2O8-CaMgSi2O6 by molecular dynamics simulation
- High-pressure behavior of zoisite
- A first-principle investigation of antigorite up to 30 GPa: Structural behavior under compression
- Reynoldsite, Pb2Mn4+2 O5(CrO4), a new phyllomanganate-chromate from the Blue Bell claims, California and the Red Lead mine, Tasmania
- A new cubic perovskite in PbGeO3 at high pressures
- Manganoquadratite, AgMnAsS3, a new manganese-bearing sulfosalt from the Uchucchacua polymetallic deposit, Lima Department, Peru: Description and crystal structure
- Leucostaurite, Pb2[B5O9]Cl·0.5H2O, from the Atacama Desert: The first Pb-dominant member of the hilgardite group, and micro-determination of boron in minerals by PIGE
- Synthetic LiAlGe2O6: The first pyroxene with P21/n symmetry
- Panguite, (Ti4+,Sc,Al,Mg,Zr,Ca)1.8O3, a new ultra-refractory titania mineral from the Allende meteorite: Synchrotron micro-diffraction and EBSD
- Buseckite, (Fe,Zn,Mn)S, a new mineral from the Zakłodzie meteorite
- Experimental calibration of the effect of H2O on plagioclase crystallization in basaltic melt at 200 MPa
- High-pressure and high-temperature titanium solution mechanisms in silicate-saturated aqueous fluids and hydrous silicate melts
- Thermodynamic behavior and properties of katoite (hydrogrossular): A calorimetric study
- Graphite in the martian meteorite Allan Hills 84001
Keywords for this article
Anorthite;
diopside;
eutectic;
high pressure;
transport;
structure;
equation of state;
diffusion;
viscosity;
volume mixing;
basalt
Articles in the same Issue
- Mercury (Hg) mineral evolution: A mineralogical record of supercontinent assembly, changing ocean geochemistry, and the emerging terrestrial biosphere
- The 3.65 Å phase, MgSi(OH)6: Structural insights from DFT-calculations and T-dependent IR spectroscopy
- Vertical zonation of the Barcroft granodiorite, White Mountains, California: Implications for magmatic processes
- Minerals in cement chemistry: A single-crystal neutron diffraction and Raman spectroscopic study of thaumasite, Ca3Si(OH)6(CO3)(SO4)·12H2O
- A new high-pressure phase transition in natural Fe-bearing orthoenstatite
- Aluminum solubility in TiO2 rutile at high pressure and experimental evidence for a CaCl2-structured polymorph
- First record and timing of UHP metamorphism from zircon in the Xitieshan terrane: Implications for the evolution of the entire North Qaidam metamorphic belt
- Lead in zircon at the atomic scale
- Characterization of fluor-chlorapatites by electron probe microanalysis with a focus on time-dependent intensity variation of halogens
- An inversion-based self-calibration for SIMS measurements: Application to H, F, and Cl in apatite
- Second boiling effects on the Al-content of hornblende rims from an exhumed Cretaceous arc pluton, Stewart Island, New Zealand
- Heat transfer in plagioclase feldspars
- Transport properties and equation of state of 1-bar eutectic melt in the system CaAl2Si2O8-CaMgSi2O6 by molecular dynamics simulation
- High-pressure behavior of zoisite
- A first-principle investigation of antigorite up to 30 GPa: Structural behavior under compression
- Reynoldsite, Pb2Mn4+2 O5(CrO4), a new phyllomanganate-chromate from the Blue Bell claims, California and the Red Lead mine, Tasmania
- A new cubic perovskite in PbGeO3 at high pressures
- Manganoquadratite, AgMnAsS3, a new manganese-bearing sulfosalt from the Uchucchacua polymetallic deposit, Lima Department, Peru: Description and crystal structure
- Leucostaurite, Pb2[B5O9]Cl·0.5H2O, from the Atacama Desert: The first Pb-dominant member of the hilgardite group, and micro-determination of boron in minerals by PIGE
- Synthetic LiAlGe2O6: The first pyroxene with P21/n symmetry
- Panguite, (Ti4+,Sc,Al,Mg,Zr,Ca)1.8O3, a new ultra-refractory titania mineral from the Allende meteorite: Synchrotron micro-diffraction and EBSD
- Buseckite, (Fe,Zn,Mn)S, a new mineral from the Zakłodzie meteorite
- Experimental calibration of the effect of H2O on plagioclase crystallization in basaltic melt at 200 MPa
- High-pressure and high-temperature titanium solution mechanisms in silicate-saturated aqueous fluids and hydrous silicate melts
- Thermodynamic behavior and properties of katoite (hydrogrossular): A calorimetric study
- Graphite in the martian meteorite Allan Hills 84001
