Influence of the electronic polymorphism of Ni on the classification and design of high entropy alloys

Calvo-Dahlborg, M.; Dahlborg, U.; Brown, Steve; Juraszek, J.

doi:10.1016/j.jallcom.2020.153895

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Influence of the electronic polymorphism of Ni on the classification and design of high entropy alloys

M. Calvo-Dahlborg, U. Dahlborg, Steve Brown, J. Juraszek

Journal of Alloys and Compounds, Volume: 824, Start page: 153895

Swansea University Author: Steve Brown

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DOI (Published version): 10.1016/j.jallcom.2020.153895

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 polymorphism of nickel o...

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Published in:	Journal of Alloys and Compounds
ISSN:	0925-8388 1873-4669
Published:	Elsevier BV 2020
Online Access:	Check full text
URI:	https://cronfa.swan.ac.uk/Record/cronfa53311

first_indexed	2020-01-20T19:29:43Z
last_indexed	2025-03-05T05:02:20Z
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spelling	2025-03-04T12:41:22.0311577 v2 53311 2020-01-20 Influence of the electronic polymorphism of Ni on the classification and design of high entropy alloys 07a865adc76376646bc6c03a69ce35a9 Steve Brown Steve Brown true false 2020-01-20 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 polymorphism of nickel on the efficiency of the classification and on the design of HEAs for magnetic applications. Many different compositions were used, based on 4 to 7 elements out of a total 13 different elements (Co, Cr, Fe, Ni, Al, Cu, Pd, Ti, Mn, V, Nb, Sn, Ru). Phases have been determined by X-ray and neutron diffraction as well as in some cases high energy X-ray diffraction. The e/a for the constituent elements is calculated according to Massalski. The two polymorphic electronic structure of nickel, namely (e/a)Ni = 1 or (e/a)Ni = 2 are considered. The average e/a for the alloy is calculated assuming a solid solution case. The electronic structure [Ar] 3d9 4s1 seems to be more appropriate for the classification of HEAs. Based on a Self-organising Map predictions are made for the average magnetic moment at saturation for this electronic structure of Ni. Non-saturated values and data from the literature are compared with the predictions. The consequences of such results when modelling the structure and properties of Ni containing HEAs are presented, in particular the consideration of the shape and transformation of the Brillouin zone. Journal Article Journal of Alloys and Compounds 824 153895 Elsevier BV 0925-8388 1873-4669 HEA; e/a; Phases; Ni; Design; Magnetism; Brillouin 25 5 2020 2020-05-25 10.1016/j.jallcom.2020.153895 COLLEGE NANME COLLEGE CODE Swansea University Not Required SGRB has support from COMET Welsh project. All authors are thankful to FP7 AccMet project for the samples which have been prepared during the period of the project. 2025-03-04T12:41:22.0311577 2020-01-20T13:55:44.5554047 Faculty of Science and Engineering School of Engineering and Applied Sciences - Materials Science and Engineering M. Calvo-Dahlborg 1 U. Dahlborg 2 Steve Brown 3 J. Juraszek 4 53311__16526__fc5fdc62a69e4affacd0f6a53b145340.pdf 53311.pdf 2020-02-04T12:43:50.0260696 Output 6368295 application/pdf Accepted Manuscript true 2021-01-20T00:00:00.0000000 Released under the terms of a Creative Commons Attribution Non-Commercial No Derivatives License (CC-BY-NC-ND). true
title	Influence of the electronic polymorphism of Ni on the classification and design of high entropy alloys
spellingShingle	Influence of the electronic polymorphism of Ni on the classification and design of high entropy alloys Steve Brown
title_short	Influence of the electronic polymorphism of Ni on the classification and design of high entropy alloys
title_full	Influence of the electronic polymorphism of Ni on the classification and design of high entropy alloys
title_fullStr	Influence of the electronic polymorphism of Ni on the classification and design of high entropy alloys
title_full_unstemmed	Influence of the electronic polymorphism of Ni on the classification and design of high entropy alloys
title_sort	Influence of the electronic polymorphism of Ni on the classification and design of high entropy alloys
author_id_str_mv	07a865adc76376646bc6c03a69ce35a9
author_id_fullname_str_mv	07a865adc76376646bc6c03a69ce35a9_***_Steve Brown
author	Steve Brown
author2	M. Calvo-Dahlborg U. Dahlborg Steve Brown J. Juraszek
format	Journal article
container_title	Journal of Alloys and Compounds
container_volume	824
container_start_page	153895
publishDate	2020
institution	Swansea University
issn	0925-8388 1873-4669
doi_str_mv	10.1016/j.jallcom.2020.153895
publisher	Elsevier BV
college_str	Faculty of Science and Engineering
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department_str	School of Engineering and Applied Sciences - Materials Science and Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Engineering and Applied Sciences - Materials Science and Engineering
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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 polymorphism of nickel on the efficiency of the classification and on the design of HEAs for magnetic applications. Many different compositions were used, based on 4 to 7 elements out of a total 13 different elements (Co, Cr, Fe, Ni, Al, Cu, Pd, Ti, Mn, V, Nb, Sn, Ru). Phases have been determined by X-ray and neutron diffraction as well as in some cases high energy X-ray diffraction. The e/a for the constituent elements is calculated according to Massalski. The two polymorphic electronic structure of nickel, namely (e/a)Ni = 1 or (e/a)Ni = 2 are considered. The average e/a for the alloy is calculated assuming a solid solution case. The electronic structure [Ar] 3d9 4s1 seems to be more appropriate for the classification of HEAs. Based on a Self-organising Map predictions are made for the average magnetic moment at saturation for this electronic structure of Ni. Non-saturated values and data from the literature are compared with the predictions. The consequences of such results when modelling the structure and properties of Ni containing HEAs are presented, in particular the consideration of the shape and transformation of the Brillouin zone.
published_date	2020-05-25T06:56:31Z
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Influence of the electronic polymorphism of Ni on the classification and design of high entropy alloys

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