Atomic model of a palladium nanostructure

We report on the atomistic modelling and molecular dynamics simulation of several palladium nanostructures characterized by grains of various sizes. The atomistic modelling is based on the “simulated cluster condensation” technique, which allows the design of a nanostructure by the aggregation of atomic clusters of various sizes. The phase obtained upon thermal relaxation shows a density close to that resulting from the experimental “gas condensation” technique. The structural analysis has focused on the features induced by the presence of heterogeneous regions (grain boundaries and cavities) and on the resulting stress localization