Interface energies of (100)YSZ and (111)YSZ epitaxial islands on (0001)alpha-Al2O3 substrates from first principles
Abstract
We present an ab initio study of the interface energies of cubic yttria-stabilized zirconia (YSZ) epitaxial layers on a (0001)alpha-Al2O3 substrate. The interfaces are modelled using a supercell geometry and the calculations are carried out in the framework of density-functional theory (DFT) and the local-density approximation (LDA) using the projector-augmented-wave (PAW) pseudopotential approach. Our calculations clearly demonstrate that the (111)YSZ || (0001)alpha-Al2O3 interface energy is lower than that of (100)YSZ || (0001)alpha-Al2O3. This result is central to understanding the behaviour of YSZ thin solid film islanding on (0001)alpha-Al2O3 substrates, either flat or in presence of defects.
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