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Density Functional Theory description of the order-disorder transformation in Fe-Ni
Royal Inst Technol, Appl Mat Phys, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden.
Royal Inst Technol, Appl Mat Phys, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Orebro Univ, Sch Sci & Engn, Orebro, Sweden.ORCID iD: 0000-0001-5111-1374
Univ Turku, Dept Phys & Astron, FI-20014 Turku, Finland;Turku Univ, Ctr Mat & Surfaces MatSurf, Turku, Finland.
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2019 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 9, 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.

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NATURE PUBLISHING GROUP , 2019. Vol. 9, article id 8172
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Condensed Matter Physics
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URN: urn:nbn:se:uu:diva-387732DOI: 10.1038/s41598-019-44506-7ISI: 000469912700013PubMedID: 31160612OAI: oai:DiVA.org:uu-387732DiVA, id: diva2:1330345
Available from: 2019-06-25 Created: 2019-06-25 Last updated: 2019-06-25Bibliographically approved

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