Incorporation of Si atoms into CrCoNiFe high-entropy alloy : a DFT study
Aravindh, S. Assa; Kistanov, Andrey A.; Alatalo, Matti; Kömi, Jukka; Huttula, Marko; Cao, Wei (2021-02-01)
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
© 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.
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https://urn.fi/URN:NBN:fi-fe202102053908
Tiivistelmä
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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