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  Fast anharmonic free energy method with an application to vacancies in ZrC

Mellan, T. A., Duff, A. I., Grabowski, B., & Finnis, M. W. (2019). Fast anharmonic free energy method with an application to vacancies in ZrC. Physical Review B, 100(2): 024303. doi:10.1103/PhysRevB.100.024303.

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 Creators:
Mellan, Thomas A.1, Author
Duff, Andrew Ian2, Author              
Grabowski, Blazej3, Author              
Finnis, Michael W.4, Author              
Affiliations:
1Thomas Young Centre, Department of Physics and Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom, ou_persistent22              
2Scientific Computing Department, STFC Daresbury Laboratory, Hartree Centre, Warrington, UK, ou_persistent22              
3Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              
4Department of Materials, Thomas Young Centre, Imperial College London, Prince Consort Road 20, SW72BP London, UK, ou_persistent22              

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Free keywords: Computation theory; Computational efficiency; Density functional theory; Specific heat, Anharmonic; Average errors; Energy approach; Energy method; Temperature dependent; Vacancy concentration; Volumetric strain, Free energy
 Abstract: We propose an approach to calculate the anharmonic part of the volumetric-strain and temperature-dependent free energy of a crystal. The method strikes an effective balance between accuracy and computational efficiency, showing a ×10 speedup on comparable free energy approaches at the level of density functional theory, with average errors less than 1 meV/atom. As a demonstration we make predictions on the thermodynamics of substoichiometric ZrCx, including vacancy concentration and heat capacity. © 2019 American Physical Society.

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Language(s): eng - English
 Dates: 2019-07-08
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Identifiers: DOI: 10.1103/PhysRevB.100.024303
 Degree: -

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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 100 (2) Sequence Number: 024303 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008