Journal Articles Physical Review B: Condensed Matter and Materials Physics (1998-2015) Year : 2020

Anharmonic free energy of lattice vibrations in fcc crystals from a mean-field bond

Jan Janssen
  • Function : Author
Mira Todorova
  • Function : Author
Gideon Simpson
  • Function : Author

Abstract

It has recently been shown that the ab initio anharmonic free energy of fcc crystals can be approximated to meV/atom accuracy by a lattice of anharmonic nearest-neighbor bonds, where the bonding potential can be efficiently parametrized from the target system. We develop a mean-field approach for the free energy of a general bond lattice, analytically accounting for strong bond-bond correlations while enforcing material compatibility and thermodynamic self-consistency. Applying our fundamentally anharmonic model to fcc crystals yields free energies within meV/atom of brute force thermodynamic integration for core seconds of computational effort. Potential applications of this approach in computational materials science are discussed.
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Dates and versions

hal-02929762 , version 1 (03-09-2020)

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T D Swinburne, Jan Janssen, Mira Todorova, Gideon Simpson, Petr Plechac, et al.. Anharmonic free energy of lattice vibrations in fcc crystals from a mean-field bond. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2020, ⟨10.1103/PhysRevB.102.100101⟩. ⟨hal-02929762⟩
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