Oxygen self-diffusion in fluorite high entropy oxides
File(s)applsci-14-05309-v2.pdf (2.02 MB)
Published version
Author(s)
Chroneos, Alexander
Type
Journal Article
Abstract
High-entropy oxides have recently attracted the interest of the community as a way of attuning the properties of oxides to energy applications. Here, we employ molecular dynamics simulations combined with empirical pair potential models to examine the predicted oxygen diffusivity of fluorite-structured high-entropy oxides. We show that lower levels of the dopants increase the overall diffusivity of the composition, but not to the levels of diffusion seen in yttria-doped zirconia. We attribute this to an increased resistance of the cation sublattice to the distortion that occurs through any multiple substitutions on the cation sublattice. To conclude, it is calculated that oxygen self-diffusion in high-entropy oxides is suppressed as compared to isostructural ternary oxides.
Date Issued
2024-06
Date Acceptance
2024-06-17
Citation
Applied Sciences, 2024, 14 (12)
ISSN
2076-3417
Publisher
MDPI AG
Journal / Book Title
Applied Sciences
Volume
14
Issue
12
Copyright Statement
© 2024 by the author.
Licensee MDPI, Basel, Switzerland.
This article is an open access article
distributed under the terms and
conditions of the Creative Commons
Attribution (CC BY) license (https://
creativecommons.org/licenses/by/
4.0/).
Licensee MDPI, Basel, Switzerland.
This article is an open access article
distributed under the terms and
conditions of the Creative Commons
Attribution (CC BY) license (https://
creativecommons.org/licenses/by/
4.0/).
License URL
Identifier
https://www.mdpi.com/2076-3417/14/12/5309
Publication Status
Published
Article Number
5309
Date Publish Online
2024-06-19