Opletal, George
Title: Hybrid Reverse Monte Carlo Modelling of Disordered Materials
Author: G. Opletal, S. Russo and I. Snook
Affiliation: Applied Physics, School of Applied Science, RMIT University, Melbourne, Australia
Abstract:
In the construction of models of amorphous materials, the Reverse Monte Carlo modelling methodology, which traditionally only fits experimental diffraction data, suffers from a lack of uniqueness. For a particular data set, many unphysical atomic configurations are possible. The Hybrid Reverse Monte Carlo (HRMC) method addresses this by incorporating an energetic constraint which ensures realistic local bonding while at the same time fitting to the experimental diffraction data. We discuss applications to amorphous carbon and silicon and the incorporation of a variety of other constraints including porosity and internal surface area.
Author: G. Opletal, S. Russo and I. Snook
Affiliation: Applied Physics, School of Applied Science, RMIT University, Melbourne, Australia
Abstract:
In the construction of models of amorphous materials, the Reverse Monte Carlo modelling methodology, which traditionally only fits experimental diffraction data, suffers from a lack of uniqueness. For a particular data set, many unphysical atomic configurations are possible. The Hybrid Reverse Monte Carlo (HRMC) method addresses this by incorporating an energetic constraint which ensures realistic local bonding while at the same time fitting to the experimental diffraction data. We discuss applications to amorphous carbon and silicon and the incorporation of a variety of other constraints including porosity and internal surface area.