Strain effects on oxygen transport in tetragonal zirconium dioxide

XM Bai and YF Zhang and MR Tonks, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 19438-19449 (2013).

DOI: 10.1039/c3cp53562b

Temperature accelerated dynamics and molecular dynamics simulations are used to investigate the strain effects on oxygen interstitial and vacancy migration in tetragonal zirconium dioxide. At zero external strain, the anisotropic migration mechanisms of oxygen defects are characterized. At non-zero strains, both the crystal structure and defect migration barriers are modified by strain. Under compressive strains, the defect migration barrier increases with the increasing strain for both interstitials and vacancies. The crystal structure transforms from a tetragonal to a nearly cubic fluorite structure. Accordingly, the defect migration becomes nearly isotropic. Under dilative strains, the migration barrier first decreases then increases with increasing strain for both types of defects. The tetragonal phase transforms to a lower symmetry structure that is close to the orthorhombic phase. In turn, the defect migration becomes highly anisotropic. Under both compressive and dilative strains, interstitials respond to strain more strongly than vacancies. At small dilative strains, an oxygen interstitial has comparable diffusivity to a vacancy, suggesting that both types of defects can contribute to oxygen transport, if they are present. Although currently no previous result is available to validate oxygen interstitial diffusion behavior, the trend of strain effects on oxygen vacancy diffusion is in good agreement with available experimental and theoretical studies in the literature.

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