Leong, Z., Todd, I. orcid.org/0000-0003-0217-1658 and Goodall, R. (2018) Structural dependency of some multiple principal component alloys with the Thomas-Fermi-Dirac electron density. Scripta Materialia, 146. pp. 95-99. ISSN 1359-6462
Abstract
The interplay between semi-empirical parameters for multi-principle-component alloy (or High-entropy alloy) phase prediction may be partly attributed to deviations in the Miedema mixing enthalpy from quantum principles. Thus, the electron density, n(r ws ) is investigated using a Runge-Kutta solution of the Thomas-Fermi-Dirac equation from Wigner-Seitz radius values approximated experimentally from the weighted mean volume-per-atom, following the fraction of each phase present. The results show that 1) Phase stability may be affected by alloy periodicity; and 2) A rapid drop of n(r ws ) is observed even when small amounts of the complex phase are detected, < 1%), indicating the importance of understanding electronic effects.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2017 Acta Materialia Inc. Published by Elsevier Ltd. This is an author produced version of a paper subsequently published in Scripta 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 alloys; XRD; Electron density; Thomas-Fermi-Dirac; Runge-Kutta |
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) |
Funding Information: | Funder Grant number EUROPEAN COMMISSION - FP6/FP7 ACCMET - 263206 |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 17 Jan 2019 15:02 |
Last Modified: | 17 Jan 2019 15:59 |
Published Version: | https://doi.org/10.1016/j.scriptamat.2017.11.002 |
Status: | Published |
Publisher: | Elsevier |
Refereed: | Yes |
Identification Number: | 10.1016/j.scriptamat.2017.11.002 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:141082 |