Abstract
Using first-principle calculation in combination with the Chen–Möbius inversion method, we get the interfacial potentials of the Fe [110]/ TMC [100] ( TM = Ti , Zr and Hf ) interface system. Based on the interfacial potentials, we investigate the interfacial stability, misfit dislocations and tensile fracture of the semi-coherent interfaces of Fe [110]/ TMC [100] ( TM = Ti , Zr and Hf ). The different sizes of the misfit dislocation models are employed to compare the interfacial energy. Results indicate that Fe [110]/ HfC [100] interface is more stable than Fe [110]/ TMC [100] ( TM = Ti and Zr ). The analysis of different tensile fracture processes shows that the misfit dislocations play an important role in the fractures of interfaces between iron and transitional metal carbides.
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