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.
Z. Lu et al., "Nanoindentation of ZrO₂ and ZrO₂/Zr Systems by Molecular Dynamics Simulation," Journal of Nuclear Materials, vol. 486, pp. 250-266, Elsevier B.V., Apr 2017.
The definitive version is available at https://doi.org/10.1016/j.jnucmat.2017.01.022
Center for High Performance Computing Research
Keywords and Phrases
Deformation; Molecular dynamics; Nanoindentation; Zirconium alloys; Cubic zirconia; Deformation behavior; Deformation process; Interatomic interactions; Load-displacement curve; Many body; Molecular dynamics simulations; Zirconia layer
International Standard Serial Number (ISSN)
Article - Journal
© 2017 Elsevier B.V., All rights reserved.
01 Apr 2017