Proceedings of the Korean Magnestics Society Conference (한국자기학회:학술대회 개요집)

  • 2009.12a
  • /
  • Pages.74-75
  • /
  • 2009
  • /
  • 2233-9485(pISSN)
  • /
  • 2233-9574(eISSN)
The Korean Magnetics Society (한국자기학회)
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Phase Stability of $Fe_{16}C_2$ and $Fe_{16}C_4$ from First-principles Calculations

  • Rahman, Gul (Graduate Institute of Ferrous Technology (GIFT), Pohang University of Science and Technology (POSTECH)) ;
  • Kim, In-Gee (Graduate Institute of Ferrous Technology (GIFT), Pohang University of Science and Technology (POSTECH))
  • Published : 2009.12.06
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Abstract

First-principles calculations were carried out to investigate the crystal stability and magnetism of $Fe_{16}C_2$ and $Fe_{16}C_2$. Our precise calculations show that the structure of high carbon phase is $Fe_{16}C_2$ and this structure is more stable in the ferromagnetic state than the nonmagnetic state. The Fe atoms induced negative magnetic moment at the C atoms, which interact with the nearest Fe atoms.

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