Zirconia-based
ceramics have been the most promising oxide electrolyte
material with high ionic conductivity for solid oxide fuel cell (SOFC)
applications. Even though yttria-stabilized zirconia (YSZ) and scandia-stabilized
zirconia (ScSZ) are typically used for the SOFC at high temperatures,
their performance is not optimal at operating temperatures with respect
to their ionic conductivity and stability. The literature has focused
largely on ionic diffusion dynamics in bulk YSZ and ScSZ, whereas
their heterogeneously doped alloy and heterolayered superlattices
are less investigated. In this work, using molecular dynamics simulations
and diffusion dynamics analysis, we examine and consider five main
mechanisms that may contribute to the enhancement of the overall ionic
conductivity of these doped zirconia, namely, the influence of cation
size, concentration, distribution, the crystal orientation and direction,
and lastly, the degree of atomic roughness at the interface in the
heterolayered structures. Our results support that heterointerface
engineering at the atomic scale greatly reduces local lattice distortions
(commonly seen in the bulk phases) while inducing an in-plane strain
and thus leading to an overall enhancement of the ionic conductivity
and stability for SOFC applications.