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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
Published: Elsevier BV 2020
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URI: https://cronfa.swan.ac.uk/Record/cronfa53311
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first_indexed 2020-01-20T19:29:43Z
last_indexed 2020-09-17T03:16:30Z
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spelling 2020-01-20T13:55:44.5554047 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 FGSEN 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 HEA; E/A; Phases; Ni; Design; Magnetism; Brillouin 25 5 2020 2020-05-25 10.1016/j.jallcom.2020.153895 COLLEGE NANME Science and Engineering - Faculty COLLEGE CODE FGSEN Swansea University 2020-01-20T13:55:44.5554047 2020-01-20T13:55:44.5554047 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
doi_str_mv 10.1016/j.jallcom.2020.153895
publisher Elsevier BV
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 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 2020-05-25T04:06:12Z
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score 11.037603

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