Abstract

This study explores the mechanical properties and deformation mechanisms of metallic glass hollow nanoparticles (NPs) with varying inner radii using molecular dynamics simulations. Solid and hollow CuZr NPs, with inner radii ranging from 5 to 23 nm, were subjected to flat punch compression to assess their mechanical performance. The results show that NPs with inner radii up to 15 nm exhibit significant shear band formation and increased strength, with the hollow core inducing more vertical shear band propagation. Conversely, NPs with inner radii greater than 20 nm displayed increased bending and altered shear strain distributions due to their thin walls. Thus, thicker-walled NPs (inner radius ?15nm) resist deformation more effectively, while those with very thin walls (inner radii ?20nm) show more pronounced bending and less effective shear band formation. These findings enhance the understanding of how nanoparticle architecture affects mechanical properties, guiding the design of hollow NPs with tailored performance. © 2025 Elsevier B.V.