A computer simulation approach to the high pressure thermoelasticity of MgSiO 3 perovskite
We have used a combination of molecular dynamics and lattice dynamics simulation techniques to calculate the thermoelastic properties of MgSiO 3 perovskite over a wide range in P-T space. Our calculated values for the parameters which are of use in equation of state modelling are: Θ (K) = 1039, K 0...
Saved in:
Published in | Physics of the earth and planetary interiors Vol. 98; no. 1; pp. 55 - 63 |
---|---|
Main Authors | , , , , |
Format | Journal Article |
Language | English |
Published |
Elsevier B.V
1996
|
Online Access | Get full text |
Cover
Loading…
Summary: | We have used a combination of molecular dynamics and lattice dynamics simulation techniques to calculate the thermoelastic properties of MgSiO
3 perovskite over a wide range in
P-T space. Our calculated values for the parameters which are of use in equation of state modelling are: Θ (K) = 1039,
K
0 (GPa) = 250,
K′
0 = 4.0,
V
0 (cm
3 mol
−1 K
−1) = 24.44,
γ
0 = 1.97 and
δ
T
0
= 7.0. There is excellent agreement between our predicted values and the X-ray diffraction diamond anvil cell (XRD-DAC) experiments of Mao et al. (1991,
J. Geophys. Res., 96: 8069–8079) but disagreement on the values of
δ
T
0
and γ when compared with the high pressure multi-anvil experiments of Wang et al. (1994,
Phys. Earth Planet. Inter., 83: 13–41) and the fitted values of Anderson et al. (1995a,
Phys. Earth Planet. Inter., 89: 35–49). In addition, the second Grüneisen parameter,
q, was found to decrease with pressure, where
q drops from 3.0 (0 GPa) to 1.7 at 100 GPa. |
---|---|
ISSN: | 0031-9201 1872-7395 |
DOI: | 10.1016/S0031-9201(96)03172-X |