Physics – Condensed Matter – Materials Science
Scientific paper
2008-10-06
Physics
Condensed Matter
Materials Science
Scientific paper
10.1103/PhysRevB.79.014109
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.
Amara Hakim
Bichara Christophe
Ducastelle François
Gaspard Jean-Pierre
Roussel Jean-Marc
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