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Wentzcovitch et al. 10.1073/pnas.0506879103. |
Fig. 4. Adiabatic elastic constants of MgSiO3 postperovskite (PPv) and perovskite (Pv) along the 300 K (red), 1,000 K (orange), 2,000 K (green), 3,000 K (blue), and 4,000 K (purple) isotherms. See Table 1 for further explanation. Filled triangles and squares are results from molecular dynamics simulations in postperovskite at 135 GPa and 4,000 K and 136 GPa and 3,000 K, respectively (1). This molecular dynamics simulation was performed in a supercell with 60 atoms using the PW91 form of GGA for exchange correlation (2, 3). These are likely the main sources of the differences in the elastic constants obtained in these calculations.
1. Stackhouse, S., Brodholt, J. P., Wookey, J., Kendall, J.-M. & Price, G. D. (2005) Earth Planet. Sci. Lett. 230, 1–10.
2. Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J. & Fiolhais, C. (1992) Phys. Rev. B Condens. Matter 46, 6671–6687.
3. Wang, Y. & Perdew, J. P. (1991) Phys. Rev. B Condens. Matter 44, 13298–13307.
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