An atomistic reconstruction of the nanostructure of pyrolitic carbons guided by HRTEM data

A new method for the generation of atomistic models of dense nanotextured carbons is presented. This method is based on the statistical analysis of HRTEM images and their threedimensional extension through image synthesis under constraint. The resulting 3D images then serve as an external potential bringing the atoms to settle preferentially on the white areas during a conventional simulated annealing simulation. Application of this method to the case of two laminar pyrocarbons, differing in their degree of disorder, highlights the promising nature of this approach.