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Title: Ab initio anharmonic thermodynamic properties of cubic Ca Si O 3 perovskite

Abstract

We present an ab initio study of the thermodynamic properties of cubic CaSiO3 perovskite (CaPv) over the pressure and temperature range of the Earth's lower mantle. We compute the anharmonic phonon dispersions throughout the Brillouin zone by utilizing the phonon quasiparticle approach, which characterizes the intrinsic temperature dependence of phonon frequencies and, in principle, captures full anharmonicity. Such temperature-dependent phonon dispersions are used to calculate ab initio free energy in the thermodynamic limit (N → ∞) within the framework of the phonon gas model. Accurate free energy calculations enable us to investigate cubic CaPv's thermodynamic properties, e.g., thermal expansivity, Grüneisen parameter, bulk modulus, heat capacity and thermal equation of state, where anharmonic effects are demonstrated. Furthermore, the present methodology provides an important theoretical approach for exploring phase boundaries, thermodynamic, and thermoelastic properties of strongly anharmonic materials at high pressures and temperatures.

Authors:
 [1]; ORCiD logo [2]
  1. Columbia Univ., New York, NY (United States)
  2. Columbia Univ., New York, NY (United States); Columbia Univ., Palisades, NY (United States)
Publication Date:
Research Org.:
Columbia Univ., New York, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC); National Science Foundation (NSF)
OSTI Identifier:
1853388
Grant/Contract Number:  
SC0019759; EAR-1918126; ACI-1548562; ACI-1134872
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review. B
Additional Journal Information:
Journal Volume: 103; Journal Issue: 10; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Materials Science; Physics; Anharmonic lattice dynamics; Phonons; Thermal properties; Perovskites; Ab initio calculations; Molecular dynamics

Citation Formats

Zhang, Zhen, and Wentzcovitch, Renata M. Ab initio anharmonic thermodynamic properties of cubic CaSiO3 perovskite. United States: N. p., 2021. Web. doi:10.1103/physrevb.103.104108.
Zhang, Zhen, & Wentzcovitch, Renata M. Ab initio anharmonic thermodynamic properties of cubic CaSiO3 perovskite. United States. https://doi.org/10.1103/physrevb.103.104108
Zhang, Zhen, and Wentzcovitch, Renata M. Wed . "Ab initio anharmonic thermodynamic properties of cubic CaSiO3 perovskite". United States. https://doi.org/10.1103/physrevb.103.104108. https://www.osti.gov/servlets/purl/1853388.
@article{osti_1853388,
title = {Ab initio anharmonic thermodynamic properties of cubic CaSiO3 perovskite},
author = {Zhang, Zhen and Wentzcovitch, Renata M.},
abstractNote = {We present an ab initio study of the thermodynamic properties of cubic CaSiO3 perovskite (CaPv) over the pressure and temperature range of the Earth's lower mantle. We compute the anharmonic phonon dispersions throughout the Brillouin zone by utilizing the phonon quasiparticle approach, which characterizes the intrinsic temperature dependence of phonon frequencies and, in principle, captures full anharmonicity. Such temperature-dependent phonon dispersions are used to calculate ab initio free energy in the thermodynamic limit (N → ∞) within the framework of the phonon gas model. Accurate free energy calculations enable us to investigate cubic CaPv's thermodynamic properties, e.g., thermal expansivity, Grüneisen parameter, bulk modulus, heat capacity and thermal equation of state, where anharmonic effects are demonstrated. Furthermore, the present methodology provides an important theoretical approach for exploring phase boundaries, thermodynamic, and thermoelastic properties of strongly anharmonic materials at high pressures and temperatures.},
doi = {10.1103/physrevb.103.104108},
journal = {Physical Review. B},
number = 10,
volume = 103,
place = {United States},
year = {Wed Mar 24 00:00:00 EDT 2021},
month = {Wed Mar 24 00:00:00 EDT 2021}
}

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