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

Zizhe Lu; Aleksandr Chernatynskiy; Mark J. Noordhoek; Susan B. Sinnott; Simon R. Phillpot

doi:10.1016/j.jnucmat.2017.01.022

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

Zizhe Lu, Aleksandr Chernatynskiy, Mark J. Noordhoek, Susan B. Sinnott, Simon R. Phillpot

Research output: Contribution to journal › Article › peer-review

18 Scopus citations

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.

Original language	English (US)
Pages (from-to)	250-266
Number of pages	17
Journal	Journal of Nuclear Materials
Volume	486
DOIs	https://doi.org/10.1016/j.jnucmat.2017.01.022
State	Published - Apr 1 2017

All Science Journal Classification (ASJC) codes

Nuclear and High Energy Physics
General Materials Science
Nuclear Energy and Engineering

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10.1016/j.jnucmat.2017.01.022

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title = "Nanoindentation of ZrO2 and ZrO2/Zr systems by molecular dynamics simulation",

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.",

author = "Zizhe Lu and Aleksandr Chernatynskiy and Noordhoek, {Mark J.} and Sinnott, {Susan B.} and Phillpot, {Simon R.}",

note = "Publisher Copyright: {\textcopyright} 2017 Elsevier B.V.",

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doi = "10.1016/j.jnucmat.2017.01.022",

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T1 - Nanoindentation of ZrO2 and ZrO2/Zr systems by molecular dynamics simulation

AU - Lu, Zizhe

AU - Chernatynskiy, Aleksandr

AU - Noordhoek, Mark J.

AU - Sinnott, Susan B.

AU - Phillpot, Simon R.

PY - 2017/4/1

Y1 - 2017/4/1

N2 - 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.

AB - 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.

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M3 - Article

AN - SCOPUS:85010440987

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VL - 486

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JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

ER -

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

Abstract

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