Predicting the formation and stability of single phase high-entropy alloys

King, DJM; Middleburgh, SC; McGregor, AG; Cortie, MB

Predicting the formation and stability of single phase high-entropy alloys

King, DJM

Middleburgh, SC McGregor, AG Cortie, MB

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Publication Type:: Journal Article
Citation:: Acta Materialia, 2016, 104 pp. 172 - 179
Issue Date:: 2016-02-01

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Field	Value	Language
dc.contributor.author	King, DJM https://orcid.org/0000-0001-5934-2126	en_US
dc.contributor.author	Middleburgh, SC	en_US
dc.contributor.author	McGregor, AG	en_US
dc.contributor.author	Cortie, MB https://orcid.org/0000-0003-3202-6398	en_US
dc.date.available	2020-05-25T19:05:38Z
dc.date.issued	2016-02-01	en_US
dc.identifier.citation	Acta Materialia, 2016, 104 pp. 172 - 179	en_US
dc.identifier.issn	1359-6454	en_US
dc.identifier.uri	http://hdl.handle.net/10453/41109
dc.description.abstract	Crown Copyright © 2015 Published by Elsevier Ltd on behalf of Acta Materialia Inc. 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.	en_US
dc.relation.ispartof	Acta Materialia	en_US
dc.relation.isbasedon	10.1016/j.actamat.2015.11.040	en_US
dc.subject.classification	Materials	en_US
dc.title	Predicting the formation and stability of single phase high-entropy alloys	en_US
dc.type	Journal Article
utslib.citation.volume	104	en_US
utslib.for	0912 Materials Engineering	en_US
utslib.for	0913 Mechanical Engineering	en_US
utslib.for	0204 Condensed Matter Physics	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
pubs.organisational-group	/University of Technology Sydney/Faculty of Science/School of Mathematical and Physical Sciences
pubs.organisational-group	/University of Technology Sydney/Students
utslib.copyright.status	open_access
pubs.publication-status	Published	en_US
pubs.volume	104	en_US

Abstract:

Crown Copyright © 2015 Published by Elsevier Ltd on behalf of Acta Materialia Inc. 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.

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http://hdl.handle.net/10453/41109