A transferable tight-binding potential for carbon

Abstract

An interatomic potential for carbon is developed that is based on an empirical tight-binding approach. The model reproduces accurately the energy-versus-volume diagram of carbon polytypes and gives a good description of the phonons and elastic constants for carbon in the diamond and graphite structures. To test the transferability of the model to different environments further, the authors performed molecular-dynamics simulations to study the liquid phase and the properties of small carbon microclusters. The results obtained are in good agreement with those obtained from ab initio calculations.