Atomistic Modeling of Aluminum Nanoparticle Interactions

Hardin, C., Stone, T.W., Gullett, P., & Ward, D. K. (2010). Atomistic Modeling of Aluminum Nanoparticle Interactions. Proceedings of the Materials, Science, and Technology (MS&T) Conference, Oct. 2010. Houston, TX.

Previous experimental studies have shown different deformation behavior and thermal-mechanical properties of nanopowders compared to those of traditional larger-sized powders. In the current study we performed molecular dynamics simulations using an embedded atom method (EAM) potential to examine the contact behavior of two single-crystal spherical aluminum nanoparticles. This study varied particle sizes and contact angles in order to determine their effect on nanoparticle deformation and contact stresses. We examined dislocation nucleation in the nanoparticles and the effect of dislocations on shearing at the interface. In addition, we evaluated the contact forces at the interfaces using the EAM potential and found good agreement with a macroscale work hardening contact relation.