ATTENTION !!! CHANGEMENT D’HORAIRE !!! Multiscale modelling of rare events in materials chemomechanics

Orateur : James KERMODE (Warwick Center for Predictive Modelling, United Kingdom)

Chemomechanical’ processes involving complex and interrelated chemical and mechanical processes that originate at the atomic scale often determine the ulti mate behaviour of materials. Fracture and dislocation creep are prominent examples, and remain some of the most challenging ‘multi-scale’ modelling problems, typically requiring both an accurate description of chemical processes and the inclusion of very large model systems. I will explain how these requirements can be met simultaneously by combining a quantum mechanical description of crack tips and/or dislocation cores with a classical atomistic model that captures the long-range elastic behaviour of the surrounding crystal matrix, using a QM/MM (quantum mechanics/molecular mechanics) approach such as the ’Learn on the Fly’ (LOTF) scheme. Methodological aspects will be illustrated with applications, focussing in particular on slow processes such as thermally or chemically activated fracture.

Télécharger dans mon agenda