Jung, Woo-Sang Lee, Seung-Cheol Chung, Soon-Hyo 2024-01-20T22:35:36Z 2024-01-20T22:35:36Z 2021-09-03 2008-09 0915-1559 https://pubs.kist.re.kr/handle/201004/133181 An ab initio study was carried out on interfacial energies and misfit strain energies at coherent interfaces between Fe(bcc structure) and MCs(NaCl structure, M=Ti, Zr, Hf). The interfacial energies at relaxed interfaces, Fe/TiC, Fe/ZrC and Fe/HfC, were 0.263, 0.153 and 0.271 J/m(2), respectively. The influence of bond energy was estimated using the discrete lattice plane/nearest neighbor broken bond model. It was found that the dependence of interfacial energy on the type of carbide was closely related to changes of the bond energies between Fe, M and C atoms before and after formation of the interfaces Fe/MC. 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). The misfit strain energy became larger when the difference in lattice parameters between the bulk Fe and the bulk MCs increased. English IRON STEEL INST JAPAN KEIDANREN KAIKAN Energetics for interfaces between group IV transition metal carbides and bcc iron Article 10.2355/isijinternational.48.1280 1 ISIJ INTERNATIONAL, v.48, no.9, pp.1280 - 1284 ISIJ INTERNATIONAL 48 9 1280 1284 N scie scopus 000259356700019 2-s2.0-56649120373 Metallurgy & Metallurgical Engineering Metallurgy & Metallurgical Engineering Article POWER-PLANT STEELS STAINLESS-STEEL 1ST PRINCIPLES ADHESION PRECIPITATION ENERGY 1ST-PRINCIPLES RELAXATION AUSTENITE SEQUENCE coherent interfacial energy misfit strain energy transition metals carbides bcc iron ab-initio calculation