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

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...

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Bibliographic Details
Published in:Journal of applied physics 2016-07, Vol.120 (4)
Main Authors: Lin, Fang-Yin, Chernatynskiy, Aleksandr, Nino, Juan C., Jones, Jacob L., Hennig, Richard, Sinnott, Susan B.
Format: Article
Language:English
Subjects:
ADHESION
Applied physics
CERAMICS
CHARGE DENSITY
CHARGES
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
DENSITY FUNCTIONAL METHOD
Density functional theory
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
ELECTRONS
INTERFACES
Intermetallic phases
Lead
Lead titanates
Lead zirconate titanates
Mathematical analysis
METALS
PEROVSKITES
Potential barriers
PZT
Titanium
Zirconium
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Summary: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.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.4959074