Nanoindentation of ZrO2 and ZrO2/Zr systems by molecular dynamics simulation

The deformation behaviors of cubic zirconia and a cubic zirconia thin film on top of an hcp zirconium substrate are investigated using molecular dynamics nanoindentation simulation. Interatomic interactions are described by the previously developed Charge Optimized Many Body (COMB) potential for the Zr-ZrO2-O2 system. The load-displacement curves, deformation processes and hardnesses of zirconia and the zirconia/zirconium systems are characterized. In addition, by comparing with a previous nanoindentation simulation on zirconium, the effects of the zirconia layer on top on the mechanical properties of the zirconium substrate are determined.