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Journal article
Anharmonic free energy of lattice vibrations in fcc crystals from a mean-field bond
Physical review. B, v 102(10)
03 Sep 2020
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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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Details
- Title
- Anharmonic free energy of lattice vibrations in fcc crystals from a mean-field bond
- Creators
- Thomas D. Swinburne - Aix-Marseille UniversityJan Janssen - Max Planck Institute for Iron ResearchMira Todorova - Max Planck Institute for Iron ResearchGideon Simpson - Drexel UniversityPetr Plechac - University of DelawareMitchell Luskin - University of MinnesotaJoerg Neugebauer - Max Planck Inst Eisenforsch GmbH, Dept Computat Mat Design, Max Planck Str 1, D-40237 Dusseldorf, Germany
- Publication Details
- Physical review. B, v 102(10)
- Publisher
- Amer Physical Soc
- Number of pages
- 5
- Grant note
- 405621217; 405621160 / German Research Foundation (DFG) 1906129; DMS1818726 / NSF; National Science Foundation (NSF) ANR-19-CE46-0006-1 / Agence Nationale de Recherche; French National Research Agency (ANR) W911NF-19-1-0243 / ARO
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Mathematics
- Web of Science ID
- WOS:000565455400001
- Scopus ID
- 2-s2.0-85094169386
- Other Identifier
- 991019168411704721
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- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Materials Science, Multidisciplinary
- Physics, Applied
- Physics, Condensed Matter