Dynamic Properties of Disordered Phases of Carbon Studied by an Empirical Potential: Stringent Tests toward Hybrid Approach with the Density-Functional Theory

Abstract

The dynamic properties of the liquid and the amorphous carbon are studied by empirical-potential molecular-dynamics (MD) simulations as well as ab initio MD methods based on the density-functional theory. As the empirical potential, the environment-dependent interatomic potential (EDIP) proposed recently by Marks is used. Detailed investigations on the density–density time correlation function, known as van Hove correlation functions, are given. It is shown that the EDIP is extremely transferable in the sense that the dynamic properties, as well as the static properties, of the disordered phases of carbon are well reproduced using the EDIP. It is also shown that the EDIP is usable for the hybrid ab initio /empirical-potential MD simulation, by applying the hybrid method to a graphite sheet (graphen) for investigating the dynamic properties such as the heat transfer.