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  Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: Application to Al and magnetic Ni

Zhu, L.-F., Körmann, F., Körmann, F., Ruban, A. V., Neugebauer, J., & Grabowski, B. (2020). Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: Application to Al and magnetic Ni. Physical Review B, 101(14): 144108. doi:10.1103/PhysRevB.101.144108.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0006-92BC-1 Version Permalink: http://hdl.handle.net/21.11116/0000-0006-B96B-2
Genre: Journal Article

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PhysRevB.101.144108.pdf (Supplementary material), 903KB
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PhysRevB.101.144108.pdf
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 Creators:
Zhu, Li-Fang1, Author              
Körmann, Fritz2, 3, Author              
Körmann, Fritz3, Author              
Ruban, Andrei V.4, Author              
Neugebauer, Jörg5, Author              
Grabowski, Blazej6, Author              
Affiliations:
1Ab Initio Thermodynamics, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863338              
2Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628 CD Delft, The Netherlands, ou_persistent22              
3Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              
4KTH Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden, ou_persistent22              
5Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              
6Institute of Materials Science, University of Stuttgart, Pfaffenwaldring 55, Stuttgart, 70569, Germany, ou_persistent22              

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Free keywords: INITIO MOLECULAR-DYNAMICS; 1ST-ORDER PHASE-TRANSITIONS; TOTAL-ENERGY CALCULATIONS; THERMODYNAMIC PROPERTIES; ALUMINUM; APPROXIMATION; SIMULATION; NICKEL; CURVE; POINTMaterials Science; Physics;
 Abstract: We apply the efficient two-optimized references thermodynamic integration using Langevin dynamics method [Phys. Rey. B 96, 224202 (2017)] to calculate highly accurate melting properties of Al and magnetic Ni from first principles. For Ni we carefully investigate the impact of magnetism on the liquid and solid free energies including longitudinal spin fluctuations and the reverse influence of atomic vibrations on magnetic properties. We show that magnetic fluctuations are effectively canceling out for both phases and are thus not altering the predicted melting temperature. For both elements, the generalized gradient approximation (GGA) and the local-density approximation (LDA) are used for the exchange-correlation functional revealing a reliable ab initio confidence interval capturing the respective experimental melting point, enthalpy of fusion, and entropy of fusion.

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Language(s): eng - English
 Dates: 2020-04-30
 Publication Status: Published in print
 Pages: 12
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Degree: -

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Project name : The funding by the European Research Council (ERC) under the EU's Horizon 2020 Research and Innovation Programme (Grant No. 639211) and by NWO/STW (VIDI Grant No. 15707) is gratefully acknowledged.
Grant ID : -
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

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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: 12 Volume / Issue: 101 (14) Sequence Number: 144108 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008