Tuning phase-stability and short-range order through Al-doping in (CoCrFeMn)100-xAlx high entropy alloys

Abstract

For (CoCrFeMn)${}_{100-x}$Al${}_x$ high-entropy alloys, we investigate the phase evolution with increasing Al-content (0 $\le$ x $\le$ 20 at.%). From first-principles theory, the Al-doping drives the alloy structurally from FCC to BCC separated by a narrow two-phase region (FCC+BCC), which is well supported by our experiments. We highlight the effect of Al-doping on the formation enthalpy and electronic structure of (CoCrFeMn)${}_{100-x}$Al${}_x$ alloys. As chemical short-range order (SRO) in multicomponent alloys indicates the nascent local order (and entropy changes), as well as expected low-temperature ordering behavior, we use thermodynamic linear-response within density-functional theory to predict SRO and ordering transformation and temperatures inherent in (CoCrFeMn)${}_{100-x}$Al${}_x$. The predictions agree with our present experimental findings, and other reported ones.

arXiv comment27 pages, 9 figures, 1 table

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• Compositional phase stability in medium-entropy and high-entropy Cantor-Wu alloys from an ab initio all-electron, Landau-type theory and atomistic modelling
• Structure, short-range order, and phase stability of the Al${}_x$CrFeCoNi high-entropy alloy: Insights from a perturbative, DFT-based analysis