Korean Journal of Materials Research (한국재료학회지)

Materials Research Society of Korea (한국재료학회)
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A First Principles Calculation of the Coherent Interface Energies between Group IV Transition Metal Nitrides and bcc Iron

IV족 천이금속 질화물과 bcc Fe간 계면 에너지의 제일원리 연구

  • Chung, Soon-Hyo (Materials Science & Technology Division, Korea Institute of Science & Technology) ;
  • Jung, Woo-Sang (Materials Science & Technology Division, Korea Institute of Science & Technology) ;
  • Byun, Ji-Young (Materials Science & Technology Division, Korea Institute of Science & Technology)
  • 정순효 (한국과학기술연구원 재료연구부) ;
  • 정우상 (한국과학기술연구원 재료연구부) ;
  • 변지영 (한국과학기술연구원 재료연구부)
  • Published : 2006.08.27
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Abstract

The coherent interface energies and misfit strain energies of Fe/XN (X=Ti, Zr, Hf) systems were calculated by first principles method. The interface energies in Fe/TiN, Fe/ZrN and Fe/HfN systems were 0.343, 0.114, and 0.030 $J/m^2$, respectively. Influence of bond energy was estimated using the discrete lattice plane/nearest neighbor broken bond(DLP/NNBB) model. It was found that the dependence of interface energy on the type of nitride was closely related to changes of the bond energies between Fe, X and N atoms before and after formation of the Fe/XN interfaces. The misfit strain energies in Fe/TiN, Fe/ZrN, and Fe/HfN systems were 0.239, 1.229, and 0.955 eV per 16 atoms(Fe; 8 atoms and XN; 8 atoms). More misfit strain energy was generated as the difference of lattice parameters between the bulk Fe and the bulk XNs increased.

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References

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