Physics – Condensed Matter – Materials Science
Scientific paper
2008-01-23
Physics
Condensed Matter
Materials Science
25 pages, 5 figures, 10 tables, submitted to Physical Review B
Scientific paper
10.1103/PhysRevB.79.035413
We present an ab initio study of the interface energies of cubic yttria-stabilized zirconia (YSZ) epitaxial layers on a (0001)_{alpha-Al_2O_3} 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-Al_2O_3} interface energy is lower than that of (100)_{YSZ} || (0001)_{alpha-Al_2O_3}. This result is central to understanding the behaviour of YSZ thin solid film islanding on (0001)_{alpha-Al_2O_3} substrates, either flat or in presence of defects.
Lallet F.
Lewis Laurent J.
Olivi-Tran Nathalie
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