Date of Award

Fall 11-20-2023

Degree Type


Degree Name

MS Chemistry


Chemistry and Biochemistry


Stephen Kelty, PhD

Committee Member

Stephen Kelty, PhD

Committee Member

Wyatt Murphy, PhD

Committee Member

Mehmet Sahiner, PhD




A molecular dynamics simulation of yttria-stabilized zirconia (YSZ) is reported in order to analyze the diffusion of the oxygen atoms from the yttria into the zirconia from an initial structure containing a layer of yttria on zirconia. The simulation was performed starting from a pure zirconia slab which was amorphized at the surface followed by placing a slab of yttria on top and a vacuum layer above that. The yttria/zirconia system was simulated at increasing temperatures to 1500K under canonical (NVT) constraints for 6.98 ns until the yttrium atom diffusion was found to occur. The final run was analyzed for oxygen diffusion rates in the region of the system containing 1-10% Y. The oxygen diffusion coefficient was found to be D=1.35×10-10 m2/s which compares favorably with literature values for bulk oxygen diffusion in YSZ.