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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 Pt{sub 3}Pb, has been observed experimentally at PbTiO{sub 3}/Pt and Pb(Zr,Ti)O{sub 3}/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 Pt{sub 3}Pb at PZT/Pt interfaces.

Authors:
; ;  [1];  [2];  [3];  [4]
  1. Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611 (United States)
  2. Department of Physics, Missouri University of Science and Technology, Rolla, Missouri 65409 (United States)
  3. Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695 (United States)
  4. Department of Materials Science and Engineering, Pennsylvania State University, University Park, Pennsylvania 16801 (United States)
Publication Date:
OSTI Identifier:
22597730
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 120; Journal Issue: 4; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ADHESION; CERAMICS; CHARGE DENSITY; CHARGES; DENSITY FUNCTIONAL METHOD; ELECTRON TRANSFER; ELECTRONIC STRUCTURE; ELECTRONS; INTERFACES; METALS; PEROVSKITES; PZT

Citation Formats

Lin, Fang-Yin, Nino, Juan C., Hennig, Richard, Chernatynskiy, Aleksandr, Jones, Jacob L., and Sinnott, Susan B., E-mail: sinnott@matse.psu.edu. Role of composition and structure on the properties of metal/multifunctional ceramic interfaces. United States: N. p., 2016. Web. doi:10.1063/1.4959074.
Lin, Fang-Yin, Nino, Juan C., Hennig, Richard, Chernatynskiy, Aleksandr, Jones, Jacob L., & Sinnott, Susan B., E-mail: sinnott@matse.psu.edu. Role of composition and structure on the properties of metal/multifunctional ceramic interfaces. United States. doi:10.1063/1.4959074.
Lin, Fang-Yin, Nino, Juan C., Hennig, Richard, Chernatynskiy, Aleksandr, Jones, Jacob L., and Sinnott, Susan B., E-mail: sinnott@matse.psu.edu. Thu . "Role of composition and structure on the properties of metal/multifunctional ceramic interfaces". United States. doi:10.1063/1.4959074.
@article{osti_22597730,
title = {Role of composition and structure on the properties of metal/multifunctional ceramic interfaces},
author = {Lin, Fang-Yin and Nino, Juan C. and Hennig, Richard and Chernatynskiy, Aleksandr and Jones, Jacob L. and Sinnott, Susan B., E-mail: sinnott@matse.psu.edu},
abstractNote = {The formation of intermetallic secondary phases, such as Pt{sub 3}Pb, has been observed experimentally at PbTiO{sub 3}/Pt and Pb(Zr,Ti)O{sub 3}/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 Pt{sub 3}Pb at PZT/Pt interfaces.},
doi = {10.1063/1.4959074},
journal = {Journal of Applied Physics},
number = 4,
volume = 120,
place = {United States},
year = {Thu Jul 28 00:00:00 EDT 2016},
month = {Thu Jul 28 00:00:00 EDT 2016}
}