Abstract
Lattice distortions constitute one of the main features characterizing high entropy alloys. Local lattice distortions have, however, only rarely been investigated in these multi-component alloys. We, therefore, employ a combined theoretical electronic structure and experimental approach to study the atomistic distortions in the FeCoNiCrMn high entropy (Cantor) alloy by means of density-functional theory and extended X-ray absorption fine structure spectroscopy. Particular attention is paid to element-resolved distortions for each constituent. The individual mean distortions are small on average, <1%, but their fluctuations (i.e., standard deviations) are an order of magnitude larger, in particular for Cr and Mn. Good agreement between theory and experiment is found.
Highlights
High configurational entropy, sluggish diffusion, the cocktail effect and lattice distortions constitute the four main features, referred to as core effects, characterizing the broad class of multi-principal element solid solution alloys known as high entropy alloys (HEAs) [1,2,3]
Ideal FCC lattice as the reference structure to quantify the experimentally, as well as the theoretically-extracted bond length variations
A direct outcome of the theoretical analysis is the comparably small mean distortion (
Summary
Sluggish diffusion, the cocktail effect and lattice distortions constitute the four main features, referred to as core effects, characterizing the broad class of multi-principal element solid solution alloys known as high entropy alloys (HEAs) [1,2,3]. The term cocktail effect refers to the fact that some properties (e.g., mechanical or magnetic ones) cannot be approximated from linear interactions among the different elements and phases. This class of alloys has attracted a lot of attention due to promising mechanical [4,5,6,7,8], electric [9,10] and magnetic properties [11,12]. In the FeCoNiCrMn alloy, other entropy contributions, i.e., lattice vibrations, electrons and magnetism, were shown to be of similar importance as the configurational entropy [13]
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