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Density Functional ...
Density Functional Theory description of the order-disorder transformation in Fe-Ni
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- Tian, Li-Yun (författare)
- KTH,Tillämpad materialfysik,Royal Inst Technol, Appl Mat Phys, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden
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- Levämäki, Henrik (författare)
- KTH,Tillämpad materialfysik,Royal Inst Technol, Appl Mat Phys, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden
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- Eriksson, Olle, 1960- (författare)
- Uppsala universitet,Örebro universitet,Institutionen för naturvetenskap och teknik,Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Uppsala, Sweden,Uppsala Univ, Dept Phys & Astron, Div Mat Theory, SE-75120 Uppsala, Sweden.;Orebro Univ, Sch Sci & Engn, Orebro, Sweden.,Materialteori
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- Kokko, Kalevi (författare)
- Department of Physics and Astronomy, University of Turku, Turku, Finland; Turku University Centre for Materials and Surfaces (MatSurf), Turku, Finland,Univ Turku, Dept Phys & Astron, FI-20014 Turku, Finland.;Turku Univ, Ctr Mat & Surfaces MatSurf, Turku, Finland.
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- Nagy, Ágnes (författare)
- Department of Theoretical Physics, University of Debrecen, Debrecen, Hungary,Univ Debrecen, Dept Theoret Phys, H-4010 Debrecen, Hungary.
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- Delczeg-Czirjak, Erna Krisztina (författare)
- Uppsala universitet,Materialteori
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- Vitos, Levente (författare)
- Uppsala universitet,KTH,Tillämpad materialfysik,Uppsala Univ, Dept Phys & Astron, Div Mat Theory, SE-75120 Uppsala, Sweden.;Wigner Res Ctr Phys, Res Inst Solid State Phys & Opt, H-1525 Budapest, Hungary.,Materialteori,Royal Inst Technol, Appl Mat Phys, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden;Wigner Res Ctr Phys, Res Inst Solid State Phys & Opt, H-1525 Budapest, Hungary
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(creator_code:org_t)
- 2019-06-03
- 2019
- Engelska.
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Ingår i: Scientific Reports. - : Nature Publishing Group. - 2045-2322. ; 9:1
- Relaterad länk:
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https://doi.org/10.1...
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https://www.nature.c...
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https://uu.diva-port... (primary) (Raw object)
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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