Competing Mechanisms Between Dislocation and Phase Transformation in Plastic Deformation of Single Crystalline Yttria-Stabilized Tetragonal Zirconia Nanopillars


Molecular dynamics (MD) is employed to investigate the plastic deformation mechanisms of single crystalline yttria-stabilized tetragonal zirconia (YSTZ) nanopillars under uniaxial compression. Simulation results show that the nanoscale plastic deformation of YSTZ is strongly dependent on the crystallographic orientation of zirconia nanopillars. For the first time, the experimental explored tetragonal to monoclinic phase transformation is reproduced by MD simulations in some particular loading directions. Three distinct mechanisms of dislocation, phase transformation, and a combination of dislocation and phase transformation are identified when applying compressive loading along different directions. The strength of zirconia nanopillars exhibits a sensitive behavior depending on the failure mechanisms, such that the dislocation-mediated deformation leads to the lowest strength, while the phase transformation-dominated deformation results in the highest strength.


Materials Science and Engineering

Research Center/Lab(s)

Center for High Performance Computing Research

Keywords and Phrases

Crystalline Materials; Dislocations (Crystals); Molecular Dynamics; Nanostructures; Phase Transitions; Plastic Deformation; Yttria Stabilized Zirconia; Yttrium Alloys; Competing Mechanisms; Compressive Loading; Crystallographic Orientations; Plastic Deformation Mechanisms; Single-Crystalline; Tetragonal to Monoclinic Phase Transformations; Uni-Axial Compression; Yttria Stabilized Tetragonal Zirconias; Zirconia

International Standard Serial Number (ISSN)


Document Type

Article - Journal

Document Version


File Type





© 2016 Elsevier Ltd, All rights reserved.

Publication Date

01 Nov 2016