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

Hakim Amara (1) , Jean-Marc Roussel (2) , Christophe Bichara (3) , Jean-Pierre Gaspard (4) , François Ducastelle (5)

1 LFP - URA 2453 - Laboratoire Francis PERRIN
2 IM2NP - Institut des Matériaux, de Microélectronique et des Nanosciences de Provence
3 CINaM - Centre Interdisciplinaire de Nanoscience de Marseille
4 Institut de Physique
5 LEM - ONERA - CNRS - Laboratoire d'étude des microstructures [Châtillon]

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, 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.

Mots clés: Carbides; Tight-Binding Potential; Nickel-carbon; Graphene on metal

Domaines: Science des matériaux [cond-mat.mtrl-sci]

Hakim Amara, Jean-Marc Roussel, Christophe Bichara, Jean-Pierre Gaspard, François Ducastelle. A tight-binding potential for atomistic simulations of carbon interacting with transition metals: Application to the Ni-C system. 2008. ⟨hal-00326956⟩