Predicting the formation and stability of single phase high-entropy alloys
File(s)DKing_Supplementary_Material.pdf (571.31 KB) DKing_Manuscript_preprint.pdf (1.21 MB)
Supporting information
Accepted version
Author(s)
King, DJM
Middleburgh, SC
McGregor, AG
Cortie, MB
Type
Journal Article
Abstract
A method for rapidly predicting the formation and stability of undiscovered single phase high-entropy alloys (SPHEAs) is provided. Our software implementation of the algorithm uses data for 73 metallic elements and rapidly combines them - 4, 5 or 6 elements at a time - using the Miedema semi-empirical methodology to yield estimates of formation enthalpy. Approximately 186,000,000 compositions of 4, 5 and 6 element alloys were screened, and ∼1900 new equimolar SPHEAs predicted. Of the 185 experimentally reported HEA systems currently known, the model correctly predicted the stability of the SPHEA structure in 177. The other sixteen are suggested to actually form a partially ordered solid solution – a finding supported by other recent experimental and theoretical work. The stability of each alloy at a specific temperature can also be predicted, allowing precipitation temperatures (and the likely precipitate) to be forecast. This combinatorial algorithm is described in detail, and its software implementation is freely accessible through a web-service allowing rapid advances in the design, development and discovery of new technologically important alloys.
Date Issued
2015-12-13
Date Acceptance
2015-11-21
Citation
ACTA MATERIALIA, 2015, 104, pp.172-179
ISSN
1359-6454
Publisher
Elsevier
Start Page
172
End Page
179
Journal / Book Title
ACTA MATERIALIA
Volume
104
Copyright Statement
© 2015 Published by Elsevier Ltd. All rights reserved. This manuscript is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000369677800019&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Subjects
Science & Technology
Technology
Materials Science, Multidisciplinary
Metallurgy & Metallurgical Engineering
Materials Science
Computational thermodynamics
High-entropy alloys
Density functional theory
Thermodynamic stability
Order-disorder phenomena
INITIO MOLECULAR-DYNAMICS
MULTICOMPONENT ALLOYS
PRINCIPAL ELEMENTS
SOLID-SOLUTION
MICROSTRUCTURE
SYSTEM
TI
AL
THERMODYNAMICS
ENTHALPIES
Materials
0912 Materials Engineering
0913 Mechanical Engineering
Publication Status
Published