Ref HAL: hal-00355555_v1
DOI: 10.1103/PhysRevB.79.035413
WoS: 000262978200111
Exporter : BibTex | endNote
10 Citations
Résumé:

We present an ab initio study of the interface energies of cubic yttria-stabilized zirconia YSZ epitaxial layers on a 0001-Al2O3 substrate. The interfaces are modeled 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 establish the existence of competing growth mechanisms between 111YSZ~ 0001-Al2O3 and 100YSZ~ 0001-Al2O3 interfaces. This result is central to understanding the behavior of YSZ thin solid film islanding on 0001-Al2O3 substrates, either flat or in presence of defects.