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Density Functional Theory description of the order-disorder transformation in Fe-Ni
Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm, Sweden.
Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm, Sweden.
Örebro University, School of Science and Technology. Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Uppsala, Sweden.
Department of Physics and Astronomy, University of Turku, Turku, Finland; Turku University Centre for Materials and Surfaces (MatSurf), Turku, Finland.
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2019 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 9, no 1, article id 8172Article in journal (Refereed) Published
Abstract [en]

The thermodynamic ordering transformation of tetragonal FeNi system is investigated by the Exact Muffin-Tin Orbitals (EMTO) method. The tetragonal distortion of the unit cell is taken into account and the free energy is calculated as a function of long-range order and includes the configurational, vibrational, electronic and magnetic contributions. We find that both configurational and vibrational effects are important and that the vibrational effect lowers the predicted transformation temperature by about 480 K compared to the value obtained merely from the configurational free energy. The predicted temperature is in excellent agreement with the experimental value when all contributions are taken into account. We also perform spin dynamics calculations for the magnetic transition temperature and find it to be in agreement with the experiments. The present research opens new opportunities for quantum-mechanical engineering of the chemical and magnetic ordering in tetrataenite.

Place, publisher, year, edition, pages
Nature Publishing Group, 2019. Vol. 9, no 1, article id 8172
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:oru:diva-74619DOI: 10.1038/s41598-019-44506-7ISI: 000469912700013PubMedID: 31160612Scopus ID: 2-s2.0-85066778812OAI: oai:DiVA.org:oru-74619DiVA, id: diva2:1320777
Note

Funding Agencies:

Hungarian Scientific Research Fund  OTKA 128229 

Development and Innovation Fund of Hungary  123988 

Available from: 2019-06-05 Created: 2019-06-05 Last updated: 2019-06-20Bibliographically approved

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Eriksson, Olle

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