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We present a tight-binding potential for transition metals, carbon, andtransition metal carbides, which has been optimized through a systematicfitting procedure. A minimal basis, including the s, p electrons of carbon andthe d electrons of the transition metal, is used to obtain a transferabletight-binding model of the carbon-carbon, metal-metal and metal-carboninteractions applicable to binary systems. The Ni-C system is more specificallydiscussed. The successful validation of the potential for different atomicconfigurations indicates a good transferability of the model and makes it agood choice for atomistic simulations sampling a large configuration space.This approach appears to be very efficient to describe interactions in systemscontaining carbon and transition metal elements.

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