Transition of the Interface between Iron and Carbide Precipitate From Coherent to Semi-Coherent

There are some precipitates that undergo transition from a coherent to semi-coherent state during growth. An example of such a precipitate in steel is carbide with a NaCl-type structure, such as TiC and NbC. The interface energy between carbide precipitate and iron is obtained via large-scale first-principles electronic structure calculation. The strain energy is estimated by structure optimization of the iron matrix with virtual carbide precipitate using the empirical potential. The transition of the interface from a coherent to semi-coherent state was examined by comparing the interface and strain energies between the coherent and semi-coherent interfaces. The sizes where both the precipitates undergo this transition are smaller than those of the interfaces with minimum misfit. The estimated transition diameter of TiC is in agreement with the experimentally obtained value