Equations of state and stability of MgSiO3 perovskite and post-perovskite phases from quantum Monte Carlo simulations

Lin, Yangzheng; Cohen, Ronald E.; Stackhouse, Stephen; Driver, Kevin P.; Militzer, Burkhard; Shulenburger, Luke; Kim, Jeongnim

doi:10.1103/PhysRevB.90.184103

Title: Equations of state and stability of MgSiO₃ perovskite and post-perovskite phases from quantum Monte Carlo simulations

Journal Article · Mon Nov 10 00:00:00 EST 2014 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.90.184103· OSTI ID:1265284

Lin, Yangzheng ^[1]; Cohen, Ronald E. ^[2]; Stackhouse, Stephen ^[3]; Driver, Kevin P. ^[4]; Militzer, Burkhard ^[4]; Shulenburger, Luke ^[5]; Kim, Jeongnim ^[6]

Carnegie Inst. of Washington, Washington, DC (United States)
Carnegie Inst. of Washington, Washington, DC (United States) ; Univ. College London, London (United Kingdom)
Univ. of California, Berkeley, CA (United States); University of Leeds, Leeds (United Kingdom)
Univ. of California, Berkeley, CA (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

In this study, 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. Lastly, we discuss the implications for double crossing of the Pv-PPv boundary in the Earth.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; SC0010517; AC04-94AL85000

OSTI ID:: 1265284

Alternate ID(s):: OSTI ID: 1180773

Journal Information:: Physical Review B, Vol. 90, Issue 18; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 10 works

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Title: Equations of state and stability of MgSiO₃ perovskite and post-perovskite phases from quantum Monte Carlo simulations