The atomistic structure of yttria stabilised zirconia at 6.7 mol%: an ab initio study-Reference-Cited by-同舟云学术

The atomistic structure of yttria stabilised zirconia at 6.7 mol%: an ab initio study

Published:2016 Issue:45 Volume:18 Page:31277-31285
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Parkes Michael A.¹²³⁴²,Tompsett David A.⁴²⁵³,d'Avezac Mayeul⁶⁷⁸⁹³,Offer Gregory J.¹⁰²³,Brandon Nigel P.¹²³,Harrison Nicholas M.⁴²⁵³

Affiliation:

1. Department of Earth Science and Engineering

2. Imperial College London

3. UK

4. Department of Chemistry

5. London

6. Research Software Development Team

7. Research Computing and Facilitating Services

8. University College London

9. London WC1E 6BT

10. Department of Mechanical Engineering

Abstract

GGA-DFT calculations performed on a large database of 6.7 mol% YSZ structures are compared to previous studies revealing a new low energy defect structure for this important oxide ion conductor.

Funder

Engineering and Physical Sciences Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP04694K

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3. The Oxidation of H2 and CH4 on an Oxygen-Enriched Yttria-Stabilized Zirconia Surface: A Theoretical Study Based on Density Functional Theory

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