Tension–compression behavior in gold nanoparticle arrays: a molecular dynamics study

The mechanical properties of Au nanoparticle arrays are studied by tensile and compressive deformation, using large-scale molecular dynamics simulations which include up to 16 million atoms. Our results show that mechanical response is dominated by nanoparticle size. For compression, strength versus particle size shows similar trends in strength than full-density nanocrystals. For diameters (d) below 10 nm there is an inverse Hall-Petch (HP) regime. Beyond a maximum at 10 nm, strength decreases following a HP d -1/2 dependence. In both regimes, interparticle sliding and dislocation activity play a role. The array with 10 nm nanoparticles showed the same mechanical properties than a polycrystalline bulk with the same grain size. This enhanced strength, for a material nearly 20% lighter, is attributed to the absence of grain boundary junctions, and to the array geometry, which leads to constant flow stress by means of densification, nanoparticle rotation, and dislocation activity. For tension, there is something akin to brittle fracture for large grain sizes, with NPs debonding perpendicular to the traction direction. The Johnson-Kendall-Roberts contact theory was successfully applied to describe the superlattice porosity, predicting also the array strength within 10% of molecular dynamics values. Although this study is focused on Au nanoparticles, our findings could be helpful in future studies of similar arrays with NPs of different kinds of materials.