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Competition between phase ordering and phase segregation in the TixNbMoTaW and TixVNbMoTaW refractory high-entropy alloys
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Woodgate, Christopher D. and Staunton, Julie B. (2024) Competition between phase ordering and phase segregation in the TixNbMoTaW and TixVNbMoTaW refractory high-entropy alloys. Journal of Applied Physics, 135 (13). 135106. doi:10.1063/5.0200862 ISSN 0021-8979.
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Official URL: http://dx.doi.org/10.1063/5.0200862
Abstract
Refractory high-entropy alloys are under consideration for applications where materials are subjected to high temperatures and levels of radiation, such as in the fusion power sector. However, at present, their scope is limited because they are highly brittle at room temperature. One suggested route to mitigate this issue is by alloying with Ti. In this theoretical study, using a computationally efficient linear-response theory based on density functional theory calculations of the electronic structure of the disordered alloys, we study the nature of atomic short-range order in these multi-component materials, as well as assessing their overall phase stability. Our analysis enables direct inference of phase transitions in addition to the extraction of an atomistic, pairwise model of the internal energy of an alloy suitable for study via, e.g., Monte Carlo simulations. Once Ti is added into either the NbMoTaW or VNbMoTaW system, we find that there is competition between chemical phase ordering and segregation. These results shed light on observed chemical inhomogeneity in experimental samples, as well as providing fundamental insight into the physics of these complex systems.
Item Type: | Journal Article | ||||||||
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Subjects: | Q Science > QC Physics | ||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||||
Library of Congress Subject Headings (LCSH): | Alloys, Order-disorder in alloys, Density functionals, Mathematical physics | ||||||||
Journal or Publication Title: | Journal of Applied Physics | ||||||||
Publisher: | American Institute of Physics | ||||||||
ISSN: | 0021-8979 | ||||||||
Official Date: | 7 April 2024 | ||||||||
Dates: |
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Volume: | 135 | ||||||||
Number: | 13 | ||||||||
Article Number: | 135106 | ||||||||
DOI: | 10.1063/5.0200862 | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||
Date of first compliant deposit: | 8 April 2024 | ||||||||
Date of first compliant Open Access: | 9 April 2024 | ||||||||
RIOXX Funder/Project Grant: |
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