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Effects of Crystal Orientation and Pre-existing Defects on Nanoscale Mechanical Properties of Yttria-Stabilized Tetragonal Zirconia Thin Films

  • Ning Zhang
  • Mohsen Asle ZaeemEmail author
Crystal Orientation Dependence of Mechanical and Thermal Properties in Functional Nanomaterials


Effects of crystal orientation and pre-existing defects on tensile properties of yttria-stabilized tetragonal zirconia (YSTZ) thin films are investigated by large-scale molecular dynamics simulations. The tensile strength and strain show clear orientation dependence. Under uniaxial tensile loading, the YSTZ thin films are found to fail through fracture along {110} cleavage planes. <110> dislocations are observed to form in the [100]-, [010]- and [001]-oriented models. Besides, the {110} cleavage planes are noticed to be rough, twisted and tangled around the center of the [100]- and [001]-oriented films, which is responsible for large strains at tensile strength. The simulated Young’s modulus and tensile strength are comparable to the experimental and first principle values. Overall, pre-existing defects could change the fracture pathway and negatively affect the tensile strength and strain in most of the studied cases.



This work was supported by the US Department of Energy, Office of Science, Basic Energy Sciences, under award number DE-SC0019279. The authors are grateful for the computer time allocation provided by the Extreme Science and Engineering Discovery Environment (XSEDE) to complete the simulations.


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© The Minerals, Metals & Materials Society 2019

Authors and Affiliations

  1. 1.Department of Mechanical EngineeringColorado School of MinesGoldenUSA

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