Role of composition and structure on the properties of metal/multifunctional ceramic interfaces

Fang Yin Lin, Aleksandr Chernatynskiy, Juan C. Nino, Jacob L. Jones, Richard Hennig, Susan B. Sinnott

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4 Scopus citations

Abstract

The formation of intermetallic secondary phases, such as Pt3Pb, has been observed experimentally at PbTiO3/Pt and Pb(Zr,Ti)O3/Pt, or PZT/Pt, interfaces. Density functional theory calculations are used here to calculate the work of adhesion of these interfacial systems with and without the secondary intermetallic phase. The charge density maps of the interfaces reveal the electronic interactions at the interface and the impact of the secondary phase. In addition, Bader charge analysis provides a quantitative assessment of electron transfer from the perovskites to the Pt. Analysis of the band diagrams indicates an increase of the potential barrier associated with electron transfer due to the formation of the Pt3Pb at PZT/Pt interfaces.

Original languageEnglish (US)
Article number045310
JournalJournal of Applied Physics
Volume120
Issue number4
DOIs
StatePublished - Jul 28 2016

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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