Tight-binding potential for atomistic simulations of carbon interacting with transition metals: Application to the Ni-C system

We present a tight-binding potential for transition metals, carbon, and transition-metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s and p electrons of carbon and the d electrons of the transition metal, is used to obtain a transferable tight-binding model of the carbon-carbon, metal-metal, and metal-carbon interactions applicable to binary systems. The Ni-C system is more specifically discussed. The successful validation of the potential for different atomic configurations indicates a good transferability of the model and makes it a good choice for atomistic simulations sampling a large configuration space. This approach appears to be very efficient to describe interactions in systems containing carbon and transition-metal elements. By way of example, we present results concerning the epitaxial growth of graphene sheets on (111) Ni surfaces, as well as the catalytic nucleation of carbon nanotubes.