Inner relaxations in equiatomic single-phase high-entropy cantor alloy

TL;DR

This study uses advanced spectroscopy and simulations to analyze atomic arrangements and relaxations in a high-entropy alloy, revealing element-specific local structures and magnetic properties.

Contribution

It provides detailed element-specific insights into atomic arrangements and relaxations in a high-entropy alloy using combined spectroscopy and reverse Monte Carlo simulations.

Findings

All five elements are evenly distributed without additional phases.

Cr atoms exhibit enlarged structural displacements.

Magnetic properties show complex long-range order influenced by structural relaxations.

Abstract

The superior properties of high-entropy multi-functional materials are strongly connected with their atomic heterogeneity through many different local atomic interactions. The detailed element-specific studies on a local scale can provide insight into the primary arrangements of atoms in multicomponent systems and benefit to unravel the role of individual components in certain macroscopic properties of complex compounds. Herein, multi-edge X-ray absorption spectroscopy combined with reverse Monte Carlo simulations was used to explore a homogeneity of the local crystallographic ordering and specific structure relaxations of each constituent in the equiatomic single-phase face-centered cubic CrMnFeCoNi high-entropy alloy at room temperature. Within the considered fitting approach, all five elements of the alloy were found to be distributed at the nodes of the fcc lattice without any signatures of the additional phases at the atomic scale and exhibit very close statistically averaged interatomic distances (2.54-2.55 \r{A}) with their nearest-neighbors. Enlarged structural displacements were found solely for Cr atoms. The macroscopic magnetic properties probed by conventional magnetometry demonstrate no opening of the hysteresis loops at 5 K and illustrate a complex character of the long-range magnetic order after field-assisted cooling in $\pm$5 T. The observed magnetic behavior is assigned to effects related to structural relaxations of Cr. Besides, the advantages and limitations of the reverse Monte Carlo approach to studies of multicomponent systems like high-entropy alloys are highlighted.