Adhesion of ultrathin ZrO2(111) films on Ni(111) from first principles

A. Christensen; Emily A. Carter

doi:10.1063/1.1352079

Adhesion of ultrathin ZrO₂(111) films on Ni(111) from first principles

A. Christensen, Emily A. Carter

Research output: Contribution to journal › Article › peer-review

118 Scopus citations

Abstract

The Ni(111) √7×√7 || c-ZrO₂(111) √3×√3 ideal interface was studied as a model the thermal barrier coating (TBC) system by using the ultrasoft pseudopotential density functional theory (DFT) formalism. The main observation was that ZrO₂(111) adheres relatively strongly at the monolayer level, but thicker ceramic films interact weakly with the Ni-substrate.

Original language	English (US)
Pages (from-to)	5816-5831
Number of pages	16
Journal	Journal of Chemical Physics
Volume	114
Issue number	13
DOIs	https://doi.org/10.1063/1.1352079
State	Published - Apr 1 2001
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1352079

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abstract = "The Ni(111) √7×√7 || c-ZrO2(111) √3×√3 ideal interface was studied as a model the thermal barrier coating (TBC) system by using the ultrasoft pseudopotential density functional theory (DFT) formalism. The main observation was that ZrO2(111) adheres relatively strongly at the monolayer level, but thicker ceramic films interact weakly with the Ni-substrate.",

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Adhesion of ultrathin ZrO₂(111) films on Ni(111) from first principles

Abstract

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