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Prediction of phase, hardness and density of high entropy alloys based on their electronic structure and average radius

Monique Calvo-Dahlborg Orcid Logo, Shahin Mehraban, Nicholas Lavery Orcid Logo, Steve Brown, J. Cornide, J. Cullen, J. Cieslak, Z. Leong, R. Goodall, Ulf Dahlborg

Journal of Alloys and Compounds, Volume: 865, Start page: 158799

Swansea University Authors: Monique Calvo-Dahlborg Orcid Logo, Shahin Mehraban, Nicholas Lavery Orcid Logo, Steve Brown, Ulf Dahlborg

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DOI (Published version): 10.1016/j.jallcom.2021.158799

Abstract

According to a recent Hume-Rothery approach, the electron concentration, e/a, and the average radius can be used to identify the domain of stability of HEAs and to estimate the phases that may occur in the alloy. The present study investigates the influence of the electronic structure and the averag...

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Published in: Journal of Alloys and Compounds
ISSN: 0925-8388 1873-4669
Published: Elsevier BV 2021
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The present study investigates the influence of the electronic structure and the average radius on the hardness for a series of HEA alloys. The alloys investigated in this work all contained Co, Fe and Ni as base elements. To this base system one or more elements were added, including Al, Cr, Cu, Sn, Pd, Ru, Ti, and V in different proportions. For comparison, data on phases identified and hardness have been taken from a wide range of bibliography for other types of alloys in the systems Co-Cr-Fe-Cu-A-B-C-D-E-F, with A, B, C, D, E, F&#x202F;=&#x202F;Al, Ti, V, Nb, Cu, Mo, Mn, B, Si, Y, Sc, Ru, Re, Gd, Dy, Ho, Lu, Tb, Er, Tm, La, W, Ta, Hf, Zr. In order to predict the occurrence of mainly fcc, bcc and hcp phases, the average atomic radius is preferable over to the average radius for a 12 nearest atoms neighbourhood. Based on this [e/a; radius] system, it is shown that the hardness of the HEA composition can be predicted. By using this classification, it is possible to determine compositions of HEA alloys with adequate range of hardness, density and phases present. 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The present work has been carried out within the FP7 European project AccMet NMP4-LA-2011-263206 for support. 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spelling 2025-01-15T12:49:42.1304726 v2 56238 2021-02-12 Prediction of phase, hardness and density of high entropy alloys based on their electronic structure and average radius 674cb9201fd56da571c3e56d6d1ab107 0000-0003-3537-0661 Monique Calvo-Dahlborg Monique Calvo-Dahlborg true false c7e4a4152b2cf403da129be7d1c2904d Shahin Mehraban Shahin Mehraban true false 9f102ff59824fd4f7ce3d40144304395 0000-0003-0953-5936 Nicholas Lavery Nicholas Lavery true false 07a865adc76376646bc6c03a69ce35a9 Steve Brown Steve Brown true false d6ee86188f27782544b143b1356ac4a8 Ulf Dahlborg Ulf Dahlborg true false 2021-02-12 According to a recent Hume-Rothery approach, the electron concentration, e/a, and the average radius can be used to identify the domain of stability of HEAs and to estimate the phases that may occur in the alloy. The present study investigates the influence of the electronic structure and the average radius on the hardness for a series of HEA alloys. The alloys investigated in this work all contained Co, Fe and Ni as base elements. To this base system one or more elements were added, including Al, Cr, Cu, Sn, Pd, Ru, Ti, and V in different proportions. For comparison, data on phases identified and hardness have been taken from a wide range of bibliography for other types of alloys in the systems Co-Cr-Fe-Cu-A-B-C-D-E-F, with A, B, C, D, E, F = Al, Ti, V, Nb, Cu, Mo, Mn, B, Si, Y, Sc, Ru, Re, Gd, Dy, Ho, Lu, Tb, Er, Tm, La, W, Ta, Hf, Zr. In order to predict the occurrence of mainly fcc, bcc and hcp phases, the average atomic radius is preferable over to the average radius for a 12 nearest atoms neighbourhood. Based on this [e/a; radius] system, it is shown that the hardness of the HEA composition can be predicted. By using this classification, it is possible to determine compositions of HEA alloys with adequate range of hardness, density and phases present. The consequences of such predictions when modelling the structure and mechanical behaviour of HEAs is fundamental for their application. Journal Article Journal of Alloys and Compounds 865 158799 Elsevier BV 0925-8388 1873-4669 High entropy alloys, Design, Phases, Hardness, Density 5 6 2021 2021-06-05 10.1016/j.jallcom.2021.158799 COLLEGE NANME COLLEGE CODE Swansea University Not Required The authors are thankful to Institute Laue-Langevin, Grenoble, France, for awarding beam-time on the D20 diffractometer at the ILL reactor. The present work has been carried out within the FP7 European project AccMet NMP4-LA-2011-263206 for support. The authors would also like to thank COMET at Swansea University for support. the Welsh Government, European Regional Development Fund (ERDF) and SMARTExpertise Wales for funding the Materials Advanced Characterisation Centre (MACH1) and Combinatorial Metallurgy (COMET) at Swansea University. 2025-01-15T12:49:42.1304726 2021-02-12T09:24:29.9914434 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering Monique Calvo-Dahlborg 0000-0003-3537-0661 1 Shahin Mehraban 2 Nicholas Lavery 0000-0003-0953-5936 3 Steve Brown 4 J. Cornide 5 J. Cullen 6 J. Cieslak 7 Z. Leong 8 R. Goodall 9 Ulf Dahlborg 10 56238__19400__c65898743af24e62ba1a12eda6da7e9f.pdf 56238.pdf 2021-03-02T12:03:26.3047907 Output 947627 application/pdf Accepted Manuscript true 2022-01-21T00:00:00.0000000 ©2021 All rights reserved. All article content, except where otherwise noted, is licensed under a Creative Commons Attribution Non-Commercial No Derivatives License (CC-BY-NC-ND) true eng https://creativecommons.org/licenses/by-nc-nd/4.0/
title Prediction of phase, hardness and density of high entropy alloys based on their electronic structure and average radius
spellingShingle Prediction of phase, hardness and density of high entropy alloys based on their electronic structure and average radius
Monique Calvo-Dahlborg
Shahin Mehraban
Nicholas Lavery
Steve Brown
Ulf Dahlborg
title_short Prediction of phase, hardness and density of high entropy alloys based on their electronic structure and average radius
title_full Prediction of phase, hardness and density of high entropy alloys based on their electronic structure and average radius
title_fullStr Prediction of phase, hardness and density of high entropy alloys based on their electronic structure and average radius
title_full_unstemmed Prediction of phase, hardness and density of high entropy alloys based on their electronic structure and average radius
title_sort Prediction of phase, hardness and density of high entropy alloys based on their electronic structure and average radius
author_id_str_mv 674cb9201fd56da571c3e56d6d1ab107
c7e4a4152b2cf403da129be7d1c2904d
9f102ff59824fd4f7ce3d40144304395
07a865adc76376646bc6c03a69ce35a9
d6ee86188f27782544b143b1356ac4a8
author_id_fullname_str_mv 674cb9201fd56da571c3e56d6d1ab107_***_Monique Calvo-Dahlborg
c7e4a4152b2cf403da129be7d1c2904d_***_Shahin Mehraban
9f102ff59824fd4f7ce3d40144304395_***_Nicholas Lavery
07a865adc76376646bc6c03a69ce35a9_***_Steve Brown
d6ee86188f27782544b143b1356ac4a8_***_Ulf Dahlborg
author Monique Calvo-Dahlborg
Shahin Mehraban
Nicholas Lavery
Steve Brown
Ulf Dahlborg
author2 Monique Calvo-Dahlborg
Shahin Mehraban
Nicholas Lavery
Steve Brown
J. Cornide
J. Cullen
J. Cieslak
Z. Leong
R. Goodall
Ulf Dahlborg
format Journal article
container_title Journal of Alloys and Compounds
container_volume 865
container_start_page 158799
publishDate 2021
institution Swansea University
issn 0925-8388
1873-4669
doi_str_mv 10.1016/j.jallcom.2021.158799
publisher Elsevier BV
college_str Faculty of Science and Engineering
hierarchytype
hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering
document_store_str 1
active_str 0
description According to a recent Hume-Rothery approach, the electron concentration, e/a, and the average radius can be used to identify the domain of stability of HEAs and to estimate the phases that may occur in the alloy. The present study investigates the influence of the electronic structure and the average radius on the hardness for a series of HEA alloys. The alloys investigated in this work all contained Co, Fe and Ni as base elements. To this base system one or more elements were added, including Al, Cr, Cu, Sn, Pd, Ru, Ti, and V in different proportions. For comparison, data on phases identified and hardness have been taken from a wide range of bibliography for other types of alloys in the systems Co-Cr-Fe-Cu-A-B-C-D-E-F, with A, B, C, D, E, F = Al, Ti, V, Nb, Cu, Mo, Mn, B, Si, Y, Sc, Ru, Re, Gd, Dy, Ho, Lu, Tb, Er, Tm, La, W, Ta, Hf, Zr. In order to predict the occurrence of mainly fcc, bcc and hcp phases, the average atomic radius is preferable over to the average radius for a 12 nearest atoms neighbourhood. Based on this [e/a; radius] system, it is shown that the hardness of the HEA composition can be predicted. By using this classification, it is possible to determine compositions of HEA alloys with adequate range of hardness, density and phases present. The consequences of such predictions when modelling the structure and mechanical behaviour of HEAs is fundamental for their application.
published_date 2021-06-05T19:55:13Z
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score 11.048604

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