The electronic structure, cohesive energy and interfacial energy of ferrite（100）/NbC（100） and TiC（100）/NbC（100） interfaces have been investigated by the first-principles calculation. Moreover, the heterogeneou...The electronic structure, cohesive energy and interfacial energy of ferrite（100）/NbC（100） and TiC（100）/NbC（100） interfaces have been investigated by the first-principles calculation. Moreover, the heterogeneous nuclei mechanism of NbC particle was also analyzed. The results showed that the stacking sequences have a great influence on the cohesive energy and equilibrium interfacial separation of the abovementioned interfaces. Compared with C-terminated interfaces, the cohesive energy of Nb-terminated ones is lower while the equilibrium interface distance is larger. Among the two C-terminated interface structures, the interfacial energy between the NbC and ferrite is 4.54 J/m^2, which is larger than that of NbC/TiC interface（1.80 J/m^2）. Therefore, NbC particles prefer heterogeneous nucleation on TiC particles surface rather than the ferrite matrix, which agrees well with the experimental result.展开更多
基金Funded by the National Natural Science Foundation of China(Nos.51174100,51564016 and 51564017)Natural Science Foundation of Jiangxi Province,China(No.20171ACB21042)
文摘The electronic structure, cohesive energy and interfacial energy of ferrite（100）/NbC（100） and TiC（100）/NbC（100） interfaces have been investigated by the first-principles calculation. Moreover, the heterogeneous nuclei mechanism of NbC particle was also analyzed. The results showed that the stacking sequences have a great influence on the cohesive energy and equilibrium interfacial separation of the abovementioned interfaces. Compared with C-terminated interfaces, the cohesive energy of Nb-terminated ones is lower while the equilibrium interface distance is larger. Among the two C-terminated interface structures, the interfacial energy between the NbC and ferrite is 4.54 J/m^2, which is larger than that of NbC/TiC interface（1.80 J/m^2）. Therefore, NbC particles prefer heterogeneous nucleation on TiC particles surface rather than the ferrite matrix, which agrees well with the experimental result.
