Refinement mechanism of (Ti, Nb)(C, N) carbonitride in hypereutectic Fe-Cr-C-Ti-Nb-N coating by CeO2: A first principles study
نویسندگان
چکیده
The interface relationship between (Ti, Nb)(C, N) carbonitride and CeO2 was calculated by first-principles method. mechanism that as the nucleus of in Fe-Cr-C-Ti-Nb-N coating analyzed. microstructure hypereutectic Fe-Cr-C-Ti-Nb-N-CeO2 observed this paper. results show that, calculating phonon dispersion curves binding energy, most stable structure is Ti3NbCN3. two-dimensional lattice misfit Ti3NbCN3(111) CeO2(100) 6.47 %, which indicates Ti3NbCN3 medium-effective. four structures (O-TiNb, O-CN, Ce-TiNb Ce-CN) were established plane plane, which, adhesive work O-TiNb largest, 7.66 J/m2, its interfacial energy smallest, -0.82 J/m2. It from a thermodynamic point view. bond mainly covalent. Therefore, can be effective heterogeneous to refine experimental coarse primary M7C3 carbides are distributed on matrix Fe-Cr-C coating. By adding Ti, Nb, N elements coaing, used Ti3NbCN3, thus further carbides.
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ژورنال
عنوان ژورنال: Materials today communications
سال: 2021
ISSN: ['2352-4928']
DOI: https://doi.org/10.1016/j.mtcomm.2021.102315