정순효 정우상 변지영 2024-01-21T02:34:40Z 2024-01-21T02:34:40Z 2021-09-06 2006-08 1225-0562 https://pubs.kist.re.kr/handle/201004/135268 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/m2, 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 0.955eV per 16atoms(Fe; 8atoms and XN; 8atoms). More misfit strain energy was generated as the difference of lattice parameters between the bulk Fe and the bulk XNs increased. 한국재료학회 IV족 천이금속 질화물과 bcc Fe간 계면 에너지의 제일원리 연구 A First Principles Calculation of the Coherent Interface Energies between Group IV Transition Metal Nitrides and bcc Iron Article 2 한국재료학회지, v.16, no.8, pp.473 - 478 한국재료학회지 16 8 473 478 kci ART001021392 Coherent interface energy Misfit strain energy Transition metal nitrides bcc iron First principles calculation.