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  Breakdown of the Arrhenius law in describing vacancy formation energies: The importance of local anharmonicity revealed by Ab initio thermodynamics

Glensk, A., Grabowski, B., Hickel, T., & Neugebauer, J. (2014). Breakdown of the Arrhenius law in describing vacancy formation energies: The importance of local anharmonicity revealed by Ab initio thermodynamics. Physical Review X, 4(1): 011018. doi:10.1103/PhysRevX.4.011018.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0024-A7A3-5 Version Permalink: http://hdl.handle.net/21.11116/0000-0005-8E9F-9
Genre: Journal Article

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2014-02-10_physical_review_x_breakdown_of_the_arrhenius_law_in_describing_vacancy_formation_energies.pdf (Supplementary material), 635KB
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This article is available under the terms of the Creative Commons Attribution 3.0 License. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI.
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 Creators:
Glensk, Albert1, Author              
Grabowski, Blazej2, Author              
Hickel, Tilmann1, Author              
Neugebauer, Jörg3, Author              
Affiliations:
1Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              
2Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
3Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              

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Language(s): eng - English
 Dates: 2014
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: -
 Identifiers: DOI: 10.1103/PhysRevX.4.011018
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Title: Physical Review X
  Abbreviation : Phys. Rev. X
Source Genre: Journal
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Pages: - Volume / Issue: 4 (1) Sequence Number: 011018 Start / End Page: - Identifier: Other: 2160-3308
DOI: 10.1103/PhysRevX.4.011018
CoNE: https://pure.mpg.de/cone/journals/resource/2160-3308