First-principles Study of the Properties of Clean and Ni-doped TiC/Fe Interfaces

First-principles plane-wave pseudopotential calculations of the electron structure and energetics of the interfaces of clean and Ni-doped TiC/Fe are reported. We predicted the atomic structure, bonding, and the interface binding energy of TiC(100)/Fe(100) and TiC(100)/Fe(110). By comparing the interface bonding energy and the total charge density distribution, the interface have priority to combine in TiC(100)/Fe(100) and TiC(100)/Fe(110) ways, where the former's interface binding energy is higher. So the structure of TiC(100)/Fe(100) is more stable. The doped Ni atoms have preferential access to Fe-based body and form FeNi alloy, and enhance the interface bonding energy, thus effectively reducing the system energy of TiC(100)/Fe(100) and TiC(100)/Fe(110) interfaces, increasing the bonding strength and stability of interfaces of the composite materials.