- IV족 천이금속 질화물과 bcc Fe간 계면 에너지의 제일원리 연구
- ㆍ 저자명
- 정순효,정우상,변지영,Chung. Soon-Hyo,Jung. Woo-Sang,Byun. Ji-Young
- ㆍ 간행물명
- 한국재료학회지
- ㆍ 권/호정보
- 2006년|16권 8호|pp.473-478 (6 pages)
- ㆍ 발행정보
- 한국재료학회
- ㆍ 파일정보
- 정기간행물| PDF텍스트
- ㆍ 주제분야
- 기타
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.