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

TL;DR

This DFT study explores how substituting Si into CrCoNiFe high-entropy alloy affects its structure, stability, electronic, and magnetic properties, suggesting Si as a cost-effective partial substitute.

Contribution

It provides the first computational analysis of Si substitution effects in CrCoNiFe high-entropy alloy, highlighting potential for material optimization.

Findings

Moderate Si substitution maintains structural stability.

Si modifies electronic and magnetic properties.

Si is a cost-effective partial substitute for Cr or Co.

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.