Structure and Freezing of MgSiO 3 Liquid in Earth's Lower Mantle
Author:
Affiliation:
1. Department of Earth and Planetary Science, University of California, Berkeley, CA 94720, USA.
2. Department of Computer Science, Louisiana State University, Baton Rouge, LA 70803, USA.
Abstract
Publisher
American Association for the Advancement of Science (AAAS)
Subject
Multidisciplinary
Reference41 articles.
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4. We use ultrasoft pseudopotentials ( 30 ) and the Vienna ab initio simulation package code which is efficient and widely tested on silicates and oxides ( 31 ). We compute the electronic structure at the Brillouin zone center and use an energy cutoff of 400 eV: Pulay (finite basis set) corrections to the pressure are found to vary linearly with V from 2 GPa at V = V X to 5 GPa at V = V X /2. To account for the error inherent in the approximation to the exchange-correlation functional we follow previous work ( 32 33 ) by adding a uniform correction of 2 GPa to the pressure in addition to the Pulay correction. The simulations are confined to the Born-Oppenheimer surface and include the influence of finite temperature on the electronic structure through the Mermin functional ( 34 ).
5. S. Nose, J. Chem. Phys.81, 511 (1984).
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