Korean Journal of Materials Research (한국재료학회지)

Materials Research Society of Korea (한국재료학회)
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An ab Initio Study of Interfacial Energies between Group IV Transition Metal Carbides and bcc Iron

IV 천이금속 탄화물과 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 : 2005.09.01
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Abstract

This paper describes an ab Initio study on interface energies, misfit strain energies, and electron structures at coherent interfaces Fe(bcc structure)/MCs(NaCl structure M=Ti, Zr, Hf). The interface energies at relaxed interfaces Fe/TiC, Fe/ZrC and Fe/HfC were 0.263, 0.153 and $0.271 J/m^2$, respectively. It was understood that the dependence of interface energy on the type of carbide was closely related to changes of the binding energies between Fe, M and C atoms before and after formation of the interfaces Fe/MCs with the help of the DLP/NNBB (Discrete Lattice Plane/ Nearest Neighbour Broken Bond) model and data of the electron structures. The misfit strain energies in Fe/TiC, Fe/ZrC and Fe/HfC systems were 0.390, 1.692 and 1.408 eV per 16 atoms(Fe: 8 atoms and MC; 8 atoms). More misfit energy was generated as difference of lattice parameters between the bulk Fe and the bulk MCs increased.

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References

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