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Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 2009

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

Résumé

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.

Dates et versions

hal-00356771 , version 1 (28-01-2009)

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Citer

H. Amara, J.-M. Roussel, C. Bichara, J.-P. Gaspard, F. Ducastelle. Tight-binding potential for atomistic simulations of carbon interacting with transition metals: Application to the Ni-C system. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2009, 79 (1), pp.014109. ⟨10.1103/PhysRevB.79.014109⟩. ⟨hal-00356771⟩
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