Ab initio anharmonic thermodynamic properties of cubic CaSiO3 perovskite

Zhang, Zhen; Wentzcovitch, Renata M.

doi:10.1103/physrevb.103.104108

Ab initio anharmonic thermodynamic properties of cubic CaSi O3 perovskite

Journal Article · Wed Mar 24 00:00:00 EDT 2021 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.103.104108· OSTI ID:1853388

Zhang, Zhen ^[1]; ^[2]

Columbia Univ., New York, NY (United States); OSTI
Columbia Univ., New York, NY (United States); Columbia Univ., Palisades, NY (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: Columbia Univ., New York, NY (United States)

Sponsoring Organization:: National Science Foundation; USDOE Office of Science (SC)

Grant/Contract Number:: SC0019759

OSTI ID:: 1853388

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 10 Vol. 103; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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