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

TL;DR

This paper introduces a transferable tight-binding potential for simulating interactions between carbon and transition metals, validated on the Ni-C system, enabling efficient atomistic modeling of such materials.

Contribution

A systematic fitting procedure developed a minimal basis tight-binding model for carbon-transition metal systems, including Ni-C, with validated transferability and efficiency.

Findings

Potential accurately models various atomic configurations.

Model demonstrates good transferability across different structures.

Efficiently describes interactions in carbon-transition metal systems.

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.