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  Ab initio vibrational free energies including anharmonicity for multicomponent alloys

Grabowski, B., Ikeda, Y., Srinivasan, P., Körmann, F., Freysoldt, C., Duff, A. I., et al. (2019). Ab initio vibrational free energies including anharmonicity for multicomponent alloys. npj Computational Materials, 5(1): 80. doi:10.1038/s41524-019-0218-8.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0005-BDE4-5 Version Permalink: https://hdl.handle.net/21.11116/0000-000B-606F-D
Genre: Journal Article

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2019_12_01_Ab initio vibrational free energies including anharmonicity for multicomponent alloys.pdf (Publisher version), 2MB
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 Creators:
Grabowski, Blazej1, Author           
Ikeda, Yuji2, 3, Author           
Srinivasan, Prashanth4, Author           
Körmann, Fritz2, 5, Author           
Freysoldt, Christoph6, Author           
Duff, Andrew Ian7, Author           
Shapeev, Alexander8, Author           
Neugebauer, Jörg2, Author           
Affiliations:
1Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
2Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              
3Materials Science and Engineering, Kyoto University, 606-8501 Kyoto, Japan, ou_persistent22              
4Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, Delft, 2628 CD, The Netherlands, ou_persistent22              
5Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628 CD Delft, The Netherlands, ou_persistent22              
6Defect Chemistry and Spectroscopy, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863342              
7Scientific Computing Department, STFC Daresbury Laboratory, Hartree Centre, Warrington, UK, ou_persistent22              
8Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Nobel St. 3, Moscow, 143026, Russian Federation, ou_persistent22              

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Language(s): eng - English
 Dates: 2019-07-082019-07-262019-12-01
 Publication Status: Issued
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1038/s41524-019-0218-8
 Degree: -

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Project name : Funding by the Deutsche Forschungsgemeinschaft (SPP 2006) and the European Research Council (ERC) under the EU's Horizon 2020 Research and Innovation Programme (Grant no. 639211) is gratefully acknowledged. F. K. acknowledges NWO/STW (VIDI grant 15707). A. S. was supported by the Russian Science Foundation (Grant no. 18-13-00479). A. I. D. acknowledges support from the STFC Hartree Center program, Innovation: Return on Research, funded by the UK Department for Business, Energy & Industrial Strategy. This collaboration might not have been possible had the authors not met at a number of research programs at the Institute of Pure and Applied Mathematics, UCLA.
Grant ID : -
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

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Title: npj Computational Materials
  Abbreviation : npj Comput. Mater.
Source Genre: Journal
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Publ. Info: London : Springer Nature
Pages: 6 Volume / Issue: 5 (1) Sequence Number: 80 Start / End Page: - Identifier: ISSN: 2057-3960
CoNE: https://pure.mpg.de/cone/journals/resource/2057-3960