Computational design of non-equiatomic CoCrFeNi alloys towards optimized mechanical and surface properties

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 enviro...

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Bibliographic Details
Published in:Journal of materials research Vol. 37; no. 17; pp. 2738 - 2748
Main Authors: Zhang, Zhengyu, Yao, Yi, Liu, Liping, Mou, Tianyou, Xin, Hongliang, Li, Lin, Cai, Wenjun
Format: Journal Article
Language:English
Published: Cham Springer International Publishing 14.09.2022
Springer Nature B.V
Subjects:
Alloying elements
Applied and Technical Physics
Biomaterials
Chemical activity
Chemistry and Materials Science
Chromium
Corrosion effects
Density functional theory
Design optimization
High entropy alloys
Inorganic Chemistry
Invited Paper
Materials Engineering
Materials research
Materials Science
Mechanical properties
Modulus of elasticity
Nanotechnology
Poisson's ratio
Surface properties
Corrosion
Strength
High-entropy alloy
Computation/computing
Surface chemistry
ISSN:0884-2914, 2044-5326
Online Access:Get full text
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Summary: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 ~ 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 Co 22 Cr 34 Fe 22 Ni 22 was predicted with simultaneously optimized strength and surface reactivity. Graphical abstract
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ISSN:0884-2914
2044-5326
DOI:10.1557/s43578-022-00695-y