Atomistic reconstruction of pyrocarbons: from imaging to property computation - Archive ouverte HAL Accéder directement au contenu
Communication Dans Un Congrès Année : 2012

Atomistic reconstruction of pyrocarbons: from imaging to property computation

Résumé

We present an original approach for the construction of atomic scale models for nanotextured materials such as pyrocarbons based on HRTEM lattice fringe imaging. Starting from an HRTEM LF micrograph with high- and low-frequency filtering, a set of 2D image statistical descriptors is collected. This set is imposed as a constraint to a random 3D image generator with a transverse isotropy hypothesis. The generated 3D images are then used as an attractive potential field superimposed to the usual intermolecular potentials in Molecular Dynamics simulations of liquid carbon quenching. The obtained sets of up to 20,000 carbon and hydrogen atoms may be used for the evaluation of several properties. First, structural properties like simulated HRTEM LF images and pair distribution functions are compared to experimental data, with an excellent agreement. Second, a virtual mechanical testing of the structure is presented and discussed.
Fichier non déposé

Dates et versions

hal-00669488 , version 1 (13-02-2012)

Identifiants

  • HAL Id : hal-00669488 , version 1

Citer

Jean-Marc Leyssale, Jean-Pierre da Costa, Baptiste Farbos, Christian Germain, Gérard Vignoles. Atomistic reconstruction of pyrocarbons: from imaging to property computation. ICACC 2012, Jan 2012, Daytona Beach, United States. ⟨hal-00669488⟩
149 Consultations
0 Téléchargements

Partager

Gmail Facebook X LinkedIn More