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Density Functional Theory description of the order-disorder transformation in Fe-Ni
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
Uppsala Univ, Dept Phys & Astron, Div Mat Theory, SE-75120 Uppsala, Sweden.;Orebro Univ, Sch Sci & Engn, Orebro, Sweden..
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.

Place, publisher, year, edition, pages
Nature Publishing Group, 2019. Vol. 9, article id 8172
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Physical Sciences
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URN: urn:nbn:se:kth:diva-254082DOI: 10.1038/s41598-019-44506-7ISI: 000469912700013PubMedID: 31160612Scopus ID: 2-s2.0-85066778812OAI: oai:DiVA.org:kth-254082DiVA, id: diva2:1329150
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QC 20190624

Available from: 2019-06-24 Created: 2019-06-24 Last updated: 2019-06-24Bibliographically approved

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Levämäki, HenrikVitos, Levente

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