Adhesion of ultrathin ZrO2(111) films on Ni(111) from first principles
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Adhesion of ultrathin ZrO2„111... films on Ni„111... from first principles
We have studied the ZrO2~111!/Ni~111! interface using the ultrasoft pseudopotential formalism within density functional theory. We find that ZrO2(111) adheres relatively strongly at the monolayer level but thicker ceramic films interact weakly with the Ni-substrate. We argue that the cohesion changes character from dominantly image charge interactions for thick ceramic films to more covalent fo...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2001
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1352079