Interface energies of (100)_{YSZ} and (111)_{YSZ} epitaxial islands on (0001)_{alpha-Al_2O_3} substrates from first principles

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) an...

Full description

Saved in:
Bibliographic Details
Published inarXiv.org
Main Authors Lallet, F, Olivi-Tran, N, Lewis, Laurent J
Format Paper Journal Article
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 23.01.2008
Subjects
Density functional theory
Epitaxial layers
First principles
Physics - Materials Science
Physics - Other Condensed Matter
Substrates
Yttria-stabilized zirconia
Yttrium oxide
Zirconium dioxide
Online AccessGet full text

Cover

More Information
Summary: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.
ISSN:2331-8422
DOI:10.48550/arxiv.0801.3594