Anharmonic thermodynamic properties and phase boundary across the postperovskite transition in MgSi O 3
Abstract
To address the effects of lattice anharmonicity across the perovskite to postperovskite transition in MgSiO3, we conduct calculations using the phonon quasiparticle (PHQ) approach. The PHQ is based on abinitio molecular dynamics and, in principle, captures full anharmonicity. Free energies in the thermodynamic limit (N → ∞) are computed using temperature-dependent quasiparticle dispersions within the phonon gas model. Systematic results on anharmonic thermodynamic properties and phase boundary are reported. Both the local density approximation and the generalized gradient approximation calculations are performed to provide confident constraints on these properties. Anharmonic effects are demonstrated by comparing results with those obtained using the quasiharmonic approximation (QHA). The inadequacy of the QHA is indicated by its overestimation of thermal expansivity and thermodynamic Grüneisen parameter and its converged isochoric heat capacity in the high-temperature limit. The PHQ phase boundary has a Clapeyron slope (dP/dT) that increases with temperature. This result contrasts with the nearly zero curvature of the QHA phase boundary. Anharmonicity bends the phase boundary to lower temperatures at high pressures. Implications for the double-crossing of the phase boundary by the mantle geotherm are discussed.
- Publication Date:
- Research Org.:
- Columbia Univ., New York, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC); National Science Foundation (NSF)
- OSTI Identifier:
- 1979794
- Grant/Contract Number:
- SC0019759; EAR-1918126; ACI-1548562; ACI-1134872
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B
- Additional Journal Information:
- Journal Volume: 106; Journal Issue: 5; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Physics; anharmonic lattice dynamics; phonons; structural phase transition; thermal properties; perovskites; ab initio molecular dynamics
Citation Formats
Zhang, Zhen, and Wentzcovitch, Renata M. Anharmonic thermodynamic properties and phase boundary across the postperovskite transition in MgSiO3. United States: N. p., 2022.
Web. doi:10.1103/physrevb.106.054103.
Zhang, Zhen, & Wentzcovitch, Renata M. Anharmonic thermodynamic properties and phase boundary across the postperovskite transition in MgSiO3. United States. https://doi.org/10.1103/physrevb.106.054103
Zhang, Zhen, and Wentzcovitch, Renata M. Mon .
"Anharmonic thermodynamic properties and phase boundary across the postperovskite transition in MgSiO3". United States. https://doi.org/10.1103/physrevb.106.054103. https://www.osti.gov/servlets/purl/1979794.
@article{osti_1979794,
title = {Anharmonic thermodynamic properties and phase boundary across the postperovskite transition in MgSiO3},
author = {Zhang, Zhen and Wentzcovitch, Renata M.},
abstractNote = {To address the effects of lattice anharmonicity across the perovskite to postperovskite transition in MgSiO3, we conduct calculations using the phonon quasiparticle (PHQ) approach. The PHQ is based on abinitio molecular dynamics and, in principle, captures full anharmonicity. Free energies in the thermodynamic limit (N → ∞) are computed using temperature-dependent quasiparticle dispersions within the phonon gas model. Systematic results on anharmonic thermodynamic properties and phase boundary are reported. Both the local density approximation and the generalized gradient approximation calculations are performed to provide confident constraints on these properties. Anharmonic effects are demonstrated by comparing results with those obtained using the quasiharmonic approximation (QHA). The inadequacy of the QHA is indicated by its overestimation of thermal expansivity and thermodynamic Grüneisen parameter and its converged isochoric heat capacity in the high-temperature limit. The PHQ phase boundary has a Clapeyron slope (dP/dT) that increases with temperature. This result contrasts with the nearly zero curvature of the QHA phase boundary. Anharmonicity bends the phase boundary to lower temperatures at high pressures. Implications for the double-crossing of the phase boundary by the mantle geotherm are discussed.},
doi = {10.1103/physrevb.106.054103},
journal = {Physical Review. B},
number = 5,
volume = 106,
place = {United States},
year = {Mon Aug 15 00:00:00 EDT 2022},
month = {Mon Aug 15 00:00:00 EDT 2022}
}
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