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

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cond-mat.mtrl-sci2008★ 121 cited

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

Hakim Amara, Jean-Marc Roussel, Christophe Bichara +2

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,…