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Lectures of leading scientists from France

Atomistic-scale description of SHS in reactive multilayer nanofoils:

from wave propagation to microstructure


F. Baras and O. Politano

ICB, CNRS-University of Bourgogne Franche-Comté, France



We studied the self-sustaining propagating alloying reaction occuring in reactive multilayer nanofoils, such as NiAl, by means of molecular dynamics simulations and numerical modeling. This combined approach allows to explore the elemental mechanisms underlying the SHS process at nanoscale. During this talk, we review the main results obtained during the last years including the characterisation of the front propagation as a function of parameter values, the determination of phase transformations involved in the alloying wave,  and the relation between microstructure and combustion wave. Focus will be on nucleation and growth mechanisms.

Simulations of reactive processes performed at the laboratory ICB : an overview

O. Politano and F. Baras

ICB, CNRS-University of Bourgogne Franche-Comté, France



The development of parallel computing architectures allows us to perform atomic-level simulations to study the structure and thermo-mechanical properties of nanomaterials. One of the most useful atomistic-level approaches is the molecular dynamics (MD) method, which can follow the time evolution of a set of atoms in nanometric systems over tens of nanoseconds. In our research group, MD is used as an « numerical experiment » to provide insight and understanding of how complex systems behave beyond what theory and laboratory experiment could deliver separately. During this talk, we will present our approach developed in recent years to study of reactive processes (oxidation, multi-layers, ...) by MD. We will also give some recent developments in order to simulate new processes such as joining and milling. 

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