Lin, Y, Cohen, RE, Stackhouse, S et al. (4 more authors) (2014) Equations of state and stability of MgSiO3 perovskite and post-perovskite phases from quantum Monte Carlo simulations. Physical Review B - Condensed Matter and Materials Physics, 90 (18). 184103. ISSN 1098-0121
Abstract
We have performed quantum Monte Carlo (QMC) simulations and density functional theory calculations to study the equations of state of MgSiO3 perovskite (Pv, bridgmanite) and post-perovskite (PPv) up to the pressure and temperature conditions of the base of Earth's lower mantle. The ground-state energies were derived using QMC simulations and the temperature-dependent Helmholtz free energies were calculated within the quasiharmonic approximation and density functional perturbation theory. The equations of state for both phases of MgSiO3 agree well with experiments, and better than those from generalized gradient approximation calculations. The Pv-PPv phase boundary calculated from our QMC equations of state is also consistent with experiments, and better than previous local density approximation calculations. We discuss the implications for double crossing of the Pv-PPv boundary in the Earth.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2014, American Physical Society. Reproduced in accordance with the publisher's self-archiving policy. |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Environment (Leeds) > School of Earth and Environment (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 16 Jan 2015 10:30 |
Last Modified: | 16 Jan 2015 10:30 |
Published Version: | http://dx.doi.org/10.1103/PhysRevB.90.184103 |
Status: | Published |
Publisher: | American Physical Society |
Identification Number: | 10.1103/PhysRevB.90.184103 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:82351 |