University of Oulu

Aravindh, S. A., Kistanov, A. A., Alatalo, M., Kömi, J., Huttula, M., & Cao, W. (2021). Incorporation of Si atoms into CrCoNiFe high-entropy alloy: a DFT study. Journal of Physics: Condensed Matter, 33(13), 135703. https://doi.org/10.1088/1361-648x/abda78

Incorporation of Si atoms into CrCoNiFe high-entropy alloy : a DFT study

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Author: Aravindh, S. Assa1; Kistanov, Andrey A.1; Alatalo, Matti1;
Organizations: 1Nano and Molecular Systems Research Unit, University of Oulu, 90014 Oulu, Finland
2Materials and Mechanical Engineering Unit, University of Oulu, 90014 Oulu, Finland
Format: article
Version: accepted version
Access: embargoed
Persistent link: http://urn.fi/urn:nbn:fi-fe202102053908
Language: English
Published: IOP Publishing, 2021
Publish Date: 2022-02-01
Description:

Abstract

Density functional theory based computational study has been conducted in order to investigate the effect of substitution of Cr and Co components by Si on the structure, mechanical, electronic, and magnetic properties of the high entropy alloy CrCoNiFe. It is found that the presence of a moderate concentration of Si substitutes (up to 12.5%) does not significantly reduce the structural and mechanical stability of CrCoNiFe while it may modify its electronic and magnetic properties. Based on that, Si is proposed as a cheap and functional material for partial substitution of Cr or Co in CrCoNiFe.

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Series: Journal of physics. Condensed matter
ISSN: 0953-8984
ISSN-E: 1361-648X
ISSN-L: 0953-8984
Issue: 13
Article number: 135703
DOI: 10.1088/1361-648X/abda78
OADOI: https://oadoi.org/10.1088/1361-648X/abda78
Type of Publication: A1 Journal article – refereed
Field of Science: 216 Materials engineering
Subjects:
Si
Funding: The authors acknowledge CSC – IT Center for Science, Finland for computational resources and the financial support provided by the Academy of Finland (grant No. 311934).
Academy of Finland Grant Number: 311934
Detailed Information: 311934 (Academy of Finland Funding decision)
Copyright information: © Copyright 2021 IOP Publishing. This is a peer-reviewed, un-copyedited version of an article accepted for publication/published in Journal of Physics: Condensed Matter. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at https://doi.org/10.1088/1361-648x/abda78.