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

Abstract

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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Cited by in corpus (9)

• Graphene Nucleation on Transition Metal Surface: Structure Transformation and Role of the Metal Step Edge
• Growth of Epitaxial Graphene: Theory and Experiment
• On the mechanisms of precipitation of graphene on nickel thin films
• Importance of carbon solubility and wetting properties of nickel nanoparticles for single wall nanotube growth
• Role of defect healing on the chirality of single-wall carbon nanotubes
• Strain release at the graphene-Ni(100) interface investigated by in-situ and operando scanning tunnelling microscopy
• Computational study of boron nitride nanotube synthesis: how catalyst morphology stabilizes the boron nitride bond
• Exploring the Electronic Potential of Effective Tight$-$Binding Hamiltonians
• Simulation of thermodynamic properties of magnetic transition metals from an efficient tight-binding model