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

doi:10.1063/1.4959074

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

Materials Science and Engineering

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

7 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 language	English (US)
Article number	045310
Journal	Journal of Applied Physics
Volume	120
Issue number	4
DOIs	https://doi.org/10.1063/1.4959074
State	Published - Jul 28 2016

All Science Journal Classification (ASJC) codes

General Physics and Astronomy

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10.1063/1.4959074

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title = "Role of composition and structure on the properties of metal/multifunctional ceramic interfaces",

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.",

author = "Lin, {Fang Yin} and Aleksandr Chernatynskiy and Nino, {Juan C.} and Jones, {Jacob L.} and Richard Hennig and Sinnott, {Susan B.}",

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T1 - Role of composition and structure on the properties of metal/multifunctional ceramic interfaces

AU - Lin, Fang Yin

AU - Chernatynskiy, Aleksandr

AU - Nino, Juan C.

AU - Jones, Jacob L.

AU - Hennig, Richard

AU - Sinnott, Susan B.

PY - 2016/7/28

Y1 - 2016/7/28

N2 - 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.

AB - 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.

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

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