An image-guided atomistic reconstruction of pyrolytic carbons

Abstract

International audienceA method for the generation of atomistic models of dense nanotextured carbons is presented. This method is based on the statistical analysis of high resolution transmission electron microscopy images and their three-dimensional 3D extension through image synthesis under constraint. The resulting 3D images then serve as an external potential bringing the atoms to settle preferentially on the black 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. © 2009 American Institute of Physics

Atomic scale mechanisms for the amorphisation of irradiated graphite

“…7) compares favourably with experimental HRTEM images [20,21]. Leyssale et al [64,65] present a detailed analysis of HRTEM images in pyrolytic carbons. The methodology reconstructs pyrolytic carbon at the atomistic scale via hybrid reverse Monte Carlo methods.…”

Nanoscale elasticity of highly anisotropic pyrocarbons

“…[17], are investigated in this work. These models have been obtained using the image guided atomistic reconstruction (IGAR) method [18,19]. The IGAR method is essentially a liquid quench molecular dynamics (LQMD) simulation: a liquid sample (at the composition and density of the corresponding material) is cooled as slowly as possible using a reactive empirical force field.…”

Carbon–ceramic (AlN) interfaces from liquid quench ab initio molecular dynamics simulations

“…It has been shown that for many systems, and in spite of the very high quench rates used in the simulations, the obtained structures can compare really well with experiments. [14,18] Such a method, complemented with an external potential based on electron microscopy imaging and aiming at guiding the systems towards a given texture, [19] was also recently and successfully applied to pyrocarbon matrices. [12,19] In this paper, we apply liquid quench simulations, within an ab initio MD framework, to a system of carbon atoms located in between rigidly constrained aluminium nitride (AlN) surfaces.…”