Jung, Woo-Sang Chung, Soon-Hyo Ha, Heon-Phil Byun, Ji-Young 2024-01-21T03:31:08Z 2024-01-21T03:31:08Z 2021-09-01 2006-04 0965-0393 https://pubs.kist.re.kr/handle/201004/135626 An ab initio study was carried out on interface energies, misfit strain energies and electron structures at coherent interfaces between bcc Fe and Nitrides (XNs) (NaCl structure, X = V, Nb, Ta). The interface energies at relaxed interfaces Fe/VN, Fe/NbN and Fe/TaN were - 0.051J m(-2), - 0.226J m(-2) and - 0.643 J m(-2), respectively. The influence of bond energy was estimated using the discrete lattice plane/nearest neighbour broken bond 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 interfaces Fe/XN. The misfit strain energies in Fe/VN, Fe/NbN and Fe/TaN systems were -0.052, 0.178 and 0.005 eV per 16 atoms ( Fe 8 atoms and XN 8 atoms). The misfit strain energy became larger when the difference in lattice parameters between the bulk Fe and the bulk XNs increased. English IOP PUBLISHING LTD POWER-PLANT STEELS 1ST-PRINCIPLES PRECIPITATION SURFACE ENERGY ADHESION SEQUENCE CARBIDE An ab initio study of the energetics for interfaces between group V transition metal Nitrides and bcc iron Article 10.1088/0965-0393/14/3/010 1 MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, v.14, no.3, pp.479 - 495 MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING 14 3 479 495 scie scopus 000237813100010 2-s2.0-33645746413 Materials Science, Multidisciplinary Physics, Applied Materials Science Physics Article POWER-PLANT STEELS 1ST-PRINCIPLES PRECIPITATION SURFACE ENERGY ADHESION SEQUENCE CARBIDE interface energy misfit strain energ transition metal nitrides bcc iron ab initio calculation