Ghent University Academic Bibliography

Advanced

Tuning of CeO2 buffer layers for coated superconductors through metal doping

Danny Vanpoucke UGent, Stefaan Cottenier UGent, Veronique Van Speybroeck UGent, Patrick Bultinck UGent and Isabel Van Driessche UGent (2011) E-MRS Fall meeting, Abstracts.
abstract
Cerium oxide-based materials have been of increasing interest over the last two decades. This is mainly due to their remarkable properties which are used in a number of industrial applications: Three-Way-Catalysts, oxygen sensors, solid oxide fuell cells, etc. More recently, cerium oxide has been used as thin film buffer layer in coated superconductors. However, the layer thickness of these buffer layers is limited by the formation of cracks during deposition. This behavior has been linked to internal stress due to lattice mismatch and different thermal expansion coefficients (TEC) of the substrate and the buffer layer. A simple way to reduce these mismatches is though metal doping. Using ab-initio atomistic calculations we study the behavior of the lattice parameter (LP), bulk modulus (BM) and TEC of ceria due to metal doping. A Vegards Law behavior is found for the LP, and the Shannon radii of the dopants are retrieved from the lattice expansion. Metal doping is found to decrease the BM and increase the TEC. In addition, the introduction of charge compensating oxygen vacancies is shown to have a strong influence on the BM, while the heat of formation is only slightly modified. As a practical result, optimum dopant concentrations for LP-and BM-matching with a lanthanumzirconate substrate are found to be roughly 5% for Cu and Zn, in good agreement with the concentrations used in experiments. In contrast, simulaneous matching of the BM and TEC is shown to be impossible.
Please use this url to cite or link to this publication:
author
organization
year
type
conference
publication status
published
subject
keyword
Density Functional Theory, Buffer Layer, Simulation, Cerium Oxide, Ceria, Tuning, Lattice Parameter, Bulk Modulus
in
E-MRS Fall meeting, Abstracts
article_number
abstract A II.4
conference name
E-MRS 2011 Fall Meeting
conference location
Warsaw, Poland
conference start
2011-09-19
conference end
2011-09-23
project
HPC-UGent: the central High Performance Computing infrastructure of Ghent University
language
English
UGent publication?
yes
classification
C3
additional info
contribution to Symposium A : Stress, structure, and stoichiometry effects on the properties of nanomaterials
copyright statement
I have transferred the copyright for this publication to the publisher
id
1908927
handle
http://hdl.handle.net/1854/LU-1908927
date created
2011-09-26 17:07:55
date last changed
2013-09-17 10:48:50
@inproceedings{1908927,
  abstract     = {Cerium oxide-based materials have been of increasing interest over the last two decades. This is mainly due to their remarkable properties which are used in a number of industrial applications: Three-Way-Catalysts, oxygen sensors, solid oxide fuell cells, etc. More recently, cerium oxide has been used as thin film buffer layer in coated superconductors. However, the layer thickness of these buffer layers is limited by the formation of cracks during deposition. This behavior has been linked to internal stress due to lattice mismatch and different thermal expansion coefficients (TEC) of the substrate and the buffer layer. A simple way to reduce these mismatches is though metal doping. Using ab-initio atomistic calculations we study the behavior of the lattice parameter (LP), bulk modulus (BM) and TEC of ceria due to metal doping. A Vegards Law behavior is found for the LP, and the Shannon radii of the dopants are retrieved from the lattice expansion. Metal doping is found to decrease the BM and increase the TEC. In addition, the introduction of charge compensating oxygen vacancies is shown to have a strong influence on the BM, while the heat of formation is only slightly modified. As a practical result, optimum dopant concentrations for LP-and BM-matching with a lanthanumzirconate substrate are found to be roughly 5\% for Cu and Zn, in good agreement with the concentrations used in experiments. In contrast, simulaneous matching of the BM and TEC is shown to be impossible.},
  articleno    = {abstract A II.4},
  author       = {Vanpoucke, Danny and Cottenier, Stefaan and Van Speybroeck, Veronique and Bultinck, Patrick and Van Driessche, Isabel},
  booktitle    = {E-MRS Fall meeting, Abstracts},
  keyword      = {Density Functional Theory,Buffer Layer,Simulation,Cerium Oxide,Ceria,Tuning,Lattice Parameter,Bulk Modulus},
  language     = {eng},
  location     = {Warsaw, Poland},
  title        = {Tuning of CeO2 buffer layers for coated superconductors through metal doping},
  year         = {2011},
}

Chicago
Vanpoucke, Danny, Stefaan Cottenier, Veronique Van Speybroeck, Patrick Bultinck, and Isabel Van Driessche. 2011. “Tuning of CeO2 Buffer Layers for Coated Superconductors Through Metal Doping.” In E-MRS Fall Meeting, Abstracts.
APA
Vanpoucke, D., Cottenier, S., Van Speybroeck, V., Bultinck, P., & Van Driessche, I. (2011). Tuning of CeO2 buffer layers for coated superconductors through metal doping. E-MRS Fall meeting, Abstracts. Presented at the E-MRS 2011 Fall Meeting.
Vancouver
1.
Vanpoucke D, Cottenier S, Van Speybroeck V, Bultinck P, Van Driessche I. Tuning of CeO2 buffer layers for coated superconductors through metal doping. E-MRS Fall meeting, Abstracts. 2011.
MLA
Vanpoucke, Danny, Stefaan Cottenier, Veronique Van Speybroeck, et al. “Tuning of CeO2 Buffer Layers for Coated Superconductors Through Metal Doping.” E-MRS Fall Meeting, Abstracts. 2011. Print.