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  Understanding anharmonicity in fcc Materials: From its origin to ab initio strategies beyond the quasiharmonic approximation

Glensk, A., Grabowski, B., Hickel, T., & Neugebauer, J. (2015). Understanding anharmonicity in fcc Materials: From its origin to ab initio strategies beyond the quasiharmonic approximation. Physical Review Letters, 114(19): 195901. doi:10.1103/PhysRevLett.114.195901.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0027-F697-3 Version Permalink: https://hdl.handle.net/21.11116/0000-0005-8EA4-2
Genre: Journal Article

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2015-05-12_phys_rev_understanding_anharmonicity_in_fcc_materials.pdf (Publisher version), 573KB
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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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 Abstract: We derive the Gibbs energy including the anharmonic contribution due to phonon-phonon interactions for an extensive set of unary fcc metals (Al, Ag, Au, Cu, Ir, Ni, Pb, Pd, Pt, Rh) by combining density-functional-theory (DFT) calculations with efficient statistical sampling approaches. We show that the anharmonicity of the macroscopic system can be traced back to the anharmonicity in local pairwise interactions. Using this insight, we derive and benchmark a highly efficient approach which allows the computation of anharmonic contributions using a few T=0K DFT calculations only. © Published by the American Physical Society 2015.

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Language(s): eng - English
 Dates: 2015-05-12
 Publication Status: Issued
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 Identifiers: DOI: 10.1103/PhysRevLett.114.195901
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Title: Physical Review Letters
  Abbreviation : Phys. Rev. Lett.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Physical Society
Pages: - Volume / Issue: 114 (19) Sequence Number: 195901 Start / End Page: - Identifier: ISSN: 0031-9007
CoNE: https://pure.mpg.de/cone/journals/resource/954925433406_1