The structure of disordered carbon solids studied using a hybrid reverse Monte Carlo algorithm

Abstract

A hybrid reverse Monte Carlo (HRMC) algorithm, which incorporates both experimental and energy based constraints, is applied to investigate the microstructure of two disordered carbons of vastly different densities and bonding. We have developed a novel liquid quench procedure which in combination with the HRMC algorithm accurately describes the structure of these solids. Atomic networks generated by this approach are consistent with experimental and ab initio results and the method has been shown to overcome common difficulties associated with alternative approaches for modelling these complex systems. This procedure produces realistic large scale atomic structures which give a detailed picture of the structure of these solids.