Jung, Woo-Sang Chung, Soon-Hyo 2024-01-20T18:32:33Z 2024-01-20T18:32:33Z 2021-09-05 2010-10 0965-0393 https://pubs.kist.re.kr/handle/201004/131071 An ab initio study was carried out on coherent and semicoherent interfacial energies for fcc Fe/MCs (NaCl structure, M = Ti, Zr, Hf, V, Nb, Ta) systems. The group V transition metal carbides have lower coherent and semicoherent interfacial energies than group IV transition metal carbides. Also, the coherent interfacial energies for fcc Fe/MCs systems are lower than those for bcc Fe/MCs systems. The difference between semicoherent and coherent interfacial energy for fcc Fe/MC systems becomes larger as the misfit increases. The semicoherent interfacial energies at relaxed interfaces Fe/TiC, Fe/ZrC, Fe/HfC, Fe/VC, Fe/NbC and Fe/TaC were 0.600 J m(-2), 0.661 J m(-2), 0.946 J m(-2),-0.050 J m(-2), 0.320 J m(-2) and 0.380 J m(-2), respectively. In order to maximize precipitation strengthening effect in austenitic steel, VC is the most favorable precipitate under consideration. English IOP PUBLISHING LTD PRECIPITATION ENERGETICS NITRIDES NUCLEATION SEQUENCE FERRITE Ab initio calculation of interfacial energies between transition metal carbides and fcc iron Article 10.1088/0965-0393/18/7/075008 1 MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, v.18, no.7 MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING 18 7 scie scopus 000282130700014 2-s2.0-77958063114 Materials Science, Multidisciplinary Physics, Applied Materials Science Physics Article PRECIPITATION ENERGETICS NITRIDES NUCLEATION SEQUENCE FERRITE coherent interfacial energy semicoherent interfacial energy transition metal carbides fcc iron ab-initio calculation