Nanoindentation of ZrO₂ and ZrO₂/Zr Systems by Molecular Dynamics Simulation

Author

Zizhe Lu
Aleksandr V. Chernatynskiy, Missouri University of Science and TechnologyFollow
Mark J. Noordhoek
Susan Sinnott
Simon R. Phillpot

Abstract

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.

Recommended Citation

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

Department(s)

Physics

Research Center/Lab(s)

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)

0022-3115

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2017 Elsevier B.V., All rights reserved.

Publication Date

01 Apr 2017