Mechanical Behaviors of Copper Nanoparticle Superlattices: Role of Lattice Structure

Nanoparticle superlattices, periodic assemblies of nanoscale building blocks, offer opportunities to tailor mechanical behavior through controlled lattice geometry and interparticle interactions. Here, classical molecular dynamics simulations were performed to investigate the compressive responses of copper nanoparticle superlattices with face-centered cubic (FCC), hexagonal close-packed (HCP), body-centered cubic (BCC), and simple cubic (SC) arrangements, as well as disordered assemblies. The flow stresses span 0.5–1.5 GPa. Among the studied configurations, the FCC and HCP superlattices exhibit the highest strengths (~1.5 GPa), followed by the disordered assembly (~1.0 GPa) and the SC structure (~0.8 GPa), while the BCC superlattice exhibits the lowest strength (~0.5 GPa), characterized by pronounced stress drops and recoveries resulting from interfacial sliding. Atomic-scale analyses reveal that plastic deformation is governed by two coupled geometric factors: (i) the number of interparticle contact patches, controlling the density of dislocation sources, and (ii) their orientation relative to the loading axis, which dictates stress transmission and slip activation. A combined parameter integrating particle coordination number and contact orientation is proposed to rationalize the structure-dependent strength, providing mechanistic insight into the deformation physics of metallic nanoparticle assemblies.