Anand, G., Wynn, A.P., Handley, C.M. et al. (1 more author) (2018) Phase stability and distortion in high-entropy oxides. Acta Materialia, 146. pp. 119-125. ISSN 1359-6454
Abstract
The present investigation demonstrates how configurational entropy stabilises rock-salt type single phase multi-component solid solution oxides. Classical simulations have been used to extensively sample the configurational landscape of such oxides using both random and genetic algorithm sampling strategies. The thermodynamic properties including the enthalpy and free energy of various oxide mixes have been calculated to show the influence of the chemical identity of the oxides on the phase stability. Additionally, a distance analysis between all the cation-cation and cation-anion pairs has been carried out in order to quantify the distortion in the lattice. The correlation between the multiplicity of cations in such systems with consequent enthalpy and configurational entropy has been enumerated and its relation with emergent distortion has been analysed.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2017 Elsevier. This is an author produced version of a paper subsequently published in Acta Materialia. Uploaded in accordance with the publisher's self-archiving policy. Article available under the terms of the CC-BY-NC-ND licence (https://creativecommons.org/licenses/by-nc-nd/4.0/). |
Keywords: | High-entropy solid solution; Thermodynamics; Distortion; Functional properties; Oxides |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Materials Science and Engineering (Sheffield) |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 30 Jan 2018 10:07 |
Last Modified: | 25 Dec 2018 01:38 |
Published Version: | https://doi.org/10.1016/j.actamat.2017.12.037 |
Status: | Published |
Publisher: | Elsevier |
Refereed: | Yes |
Identification Number: | 10.1016/j.actamat.2017.12.037 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:126781 |