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  Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni

Gong, Y., Grabowski, B., Glensk, A., Körmann, F., Neugebauer, J., & Reed, R. C. (2018). Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni. Physical Review B, 97(21): 214106. doi:10.1103/PhysRevB.97.214106.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0002-1AF9-9 Version Permalink: http://hdl.handle.net/21.11116/0000-0002-1AFA-8
Genre: Journal Article

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 Creators:
Gong, Yilun1, Author              
Grabowski, Blazej2, Author              
Glensk, Albert2, Author              
Körmann, Fritz2, 3, Author              
Neugebauer, Jörg4, Author              
Reed, Roger C.4, 5, 6, Author              
Affiliations:
1Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK, persistent22              
2Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              
3Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628 CD Delft, The Netherlands, ou_persistent22              
4Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              
5Department of Materials, University of Oxford, Parks Road, OX1 3PH Oxford, UK, persistent22              
6Department of Engineering Science, University of Oxford, Parks Road, Oxford, OX1 3PJ, UK, persistent22              

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 Abstract: Quantum-mechanical calculations are used to determine the temperature dependence of the Gibbs energy of vacancy formation in nickel. Existing data reveal a discrepancy between the high-temperature estimates from experiments and low-temperature approximations from density functional theory. Our finite-temperature calculations - which include the effects of magnetism and fully interacting phonon vibrations - demonstrate that this discrepancy is mostly caused by the previously neglected explicit anharmonic contribution. © 2018 authors. Published by the American Physical Society.

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Language(s): eng - English
 Dates: 2018-06-28
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevB.97.214106
BibTex Citekey: Gong2018
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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: 97 (21) Sequence Number: 214106 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: /journals/resource/954925225008