Journal
JOURNAL OF MATERIALS RESEARCH
Volume 37, Issue 17, Pages 2738-2748Publisher
SPRINGER HEIDELBERG
DOI: 10.1557/s43578-022-00695-y
Keywords
High-entropy alloy; Computation; computing; Strength; Corrosion; Surface chemistry
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Funding
- US National Science Foundation [DMR-2104655/2104656]
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This study investigates the effects of chromium concentration on the mechanical and surface properties of CoCrFeNi alloys using spin-polarized density functional theory calculations. It is found that higher chromium concentration can enhance the Young's modulus, Poisson's ratio, and surface reactivity of the alloys.
Multi-principal element alloys (MPEAs), also known as high-entropy alloys, are often designed to be equiatomic from entropy considerations. We show that relaxing such constraint could lead to enhanced mechanical and surface properties, which is critical for applications of MPEAs under complex environment where both stress and corrosion attacks occur. Specifically, using spin-polarized density functional theory calculations, the effects of chromium (Cr) concentration on the mechanical and surface properties of CoCrFeNi with similar to 16, 25, and 34 at.% Cr were studied. It was found that Cr plays significant roles in affecting both mechanical properties and surface reactivity. Alloys with higher Cr percentage showed higher Young's modulus and Poisson's ratio, as well as higher chemical activity of surface Cr atoms. Overall, a non-equiatomic composition of Co22Cr34Fe22Ni22 was predicted with simultaneously optimized strength and surface reactivity.
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