Structural analysis of carbonaceous solids using an adapted reverse Monte Carlo algorithm

摘要

We present microstructural analysis of a disordered carbonaceous solid using simulations that employ a modified reverse Monte Carlo (RMC) algorithm. This algorithm incorporates an accurate environment dependent interaction potential (EDIP) in addition to commonly used constraints derived from experimental data, such as the sp~2/sp~3 bonding ratio. Our approach improves the microstructural description for carbon, alleviating the common problem in standard RMC of generating structures with large proportions of highly strained and physically unreasonable small rings. We also compare the electron diffraction data used in the modified RMC algorithm to our recent results from a neutron diffraction investigation of the carbonaceous material under consideration.