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Deforming silicon and metallic nanoparticles with molecular dynamics: effect of size, shape and orientation

By Dimitrios Kilymis (Institut PPrime - UPR CNRS 3346)
Co-authors: Selim Bel Haj Salah (Institut PPrime - UPR CNRS 3346)
Céline Gérard (Institut PPrime - UPR CNRS 3346)
Laurent Pizzagalli (Institut PPrime - UPR CNRS 3346)
Swetarekha Ram (J Nehru Centre for Advanced Scientific Research)
Umesh Waghmare (J Nehru Centre for Advanced Scientific Research)

Nanoparticles are promising materials for a wide range of future applications but their mechanical response under working conditions is still far from being completely understood, mainly because experiments on such small systems remain a formidable task. Atomistic simulations are an attractive alternative, which may provide a wealth of information at this scale. In this communication we present our recent simulation results on the uniaxial compression of silicon and FCC metallic nanoparticles with sizes up to 50nm. In the case of metals, we have simulated aluminum, copper and nickel spherical nanoparticles, while spherical, quasi-spherical and facetted geometries have been investigated for silicon. We comment on the effects of size, shape and orientation on the elastic response and on the yield stress of the nanoparticles under study by analyzing the distribution of atomic stresses with respect to the morphology. In the case of silicon, we also report on possible phase transitions and the formation of defects. Finally, we focus on the first stages of plasticity and therefore report on the dislocation nucleation sites and the dislocation activity during the initial plastic events.

Ⓒ Photos:Toerisme Leuven