Journal of the Korean Physical Society

, Volume 72, Issue 6, pp 737–740 | Cite as

Ordered Phases in Fe-Si Alloys: A First-Principles Study

  • Young Won Choi
  • Yang Mo Koo
  • Se Kyun KwonEmail author
  • Levente VitosEmail author


It is known that the formation of ordered phases causes the brittleness of electrical steels. We employed first-principles method in order to examine the possibility of the ordered-phases formation in Fe-Si alloys. It is found that the D03-like ordered configuration is most stable among other atomic configurations in the ferromagnetic state. In the paramagnetic state, for low Si concentration, the stability of the ordered configurations is comparable to that of disordered ones. However, as Si content increases, the B2 ordered phase as well as the D03 phase becomes more stable than the disordered ones.


First-principles calculations Electrical steel Embrittlement Ordered phases 


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© The Korean Physical Society 2018

Authors and Affiliations

  1. 1.Graduate Institute of Ferrous TechnologyPohang University of Science and TechnologyPohangKorea
  2. 2.Applied Materials Physics, Department of Materials Science and EngineeringRoyal Institute of TechnologyStockholmSweden
  3. 3.Department of Physics and Astronomy, Division of Materials TheoryUppsala UniversityUppsalaSweden
  4. 4.Wigner Research Center for PhysicsInstitute for Solid State Physics and OpticsBudapestHungary

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