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

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Janssen,  Jan
Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Todorova,  Mira
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Neugebauer,  Jörg
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Citation

Swinburne, T. D., Janssen, J., Todorova, M., Simpson, G., Plechac, P., Luskin, M., et al. (2020). Anharmonic free energy of lattice vibrations in fcc crystals from a mean-field bond. Physical Review B, 102(10): 100101(R). doi:10.1103/PhysRevB.102.100101.


Cite as: http://hdl.handle.net/21.11116/0000-0007-0B0A-3
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.