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

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.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0007-0B0A-3 Version Permalink: http://hdl.handle.net/21.11116/0000-0007-0B1C-F
Genre: Journal Article

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 Creators:
Swinburne, Thomas D.1, Author              
Janssen, Jan2, Author              
Todorova, Mira3, Author              
Simpson, Gideon4, Author              
Plechac, Petr5, Author              
Luskin, Mitchell6, Author              
Neugebauer, Jörg3, Author              
Affiliations:
1Aix-Marseille Université, CNRS, CINaM UMR 7325, Campus de Luminy, 13288 Marseille, France, ou_persistent22              
2Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              
3Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              
4Department of Mathematics, Drexel University, Philadelphia, Pennsylvania 19104, USA, ou_persistent22              
5Department of Mathematical Sciences, University of Delaware, Newark, Delaware 19716, USA, ou_persistent22              
6School of Mathematics, University of Minnesota, Minneapolis, Minnesota 55455, USA, ou_persistent22              

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Free keywords: Materials Science; Physics;
 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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Language(s): eng - English
 Dates: 2020-09-03
 Publication Status: Published in print
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevB.102.100101
 Degree: -

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Project name : T.D.S. acknowledges support from the Agence Nationale de Recherche via the MEMOPAS project ANR-19-CE46-0006-1 and access to IDRIS HPC resources under the allocation A0070910965 attributed by GENCI. G.S. acknowledges support from NSF Grant No. DMS1818726, M.L. acknowledges support from NSF Grant 1906129, P.P. acknowledges support from ARO Grant W911NF-19-1-0243, and J.J. and J.N. acknowledge financial support by the German Research Foundation (DFG) through projects 405621217 and 405621160. All authors gratefully thank the Institute of Pure and AppliedMathematics at the University of California, Los Angeles for providing a stimulating environment during their long program "Complex Processes in High Dimensional Energy Landscapes".
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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
 Creator(s):
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Publ. Info: Woodbury, NY : American Physical Society
Pages: 5 Volume / Issue: 102 (10) Sequence Number: 100101(R) Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008