A tight-binding potential for atomistic simulations of carbon interacting with transition metals: Application to the Ni-C system release_qzik6sbpq5h4rbztvs6cr6u5gu

by Hakim Amara, Christophe Bichara


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.
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Release Date 2008-10-06
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Type  article
Stage   submitted
Date   2008-10-06
Version   v1
arXiv  0810.1008v1
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