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

S Assa Aravindh; Andrey A Kistanov; Matti Alatalo; Jukka Kömi; Marko Huttula; Wei Cao

doi:10.1088/1361-648X/abda78

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

J Phys Condens Matter. 2021 Feb 1;33(13). doi: 10.1088/1361-648X/abda78.

Authors

S Assa Aravindh¹, Andrey A Kistanov¹, Matti Alatalo¹, Jukka Kömi², Marko Huttula¹, Wei Cao¹

Affiliations

¹ Nano and Molecular Systems Research Unit, Center for Advanced Steels Research, University of Oulu, 90014 Oulu, Finland.
² Materials and Mechanical Engineering, Center for Advanced Steels Research, University of Oulu, 90014 Oulu, Finland.

PMID: 33429368
DOI: 10.1088/1361-648X/abda78

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.

Keywords: CrCoNiFe; Si; density-functional theory; high-entropy alloys; substitution.