Computational design of non-equiatomic CoCrFeNi alloys towards optimized mechanical and surface properties
Computational design of non-equiatomic CoCrFeNi alloys towards optimized mechanical and surface properties
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DOI：
10.1557/s43578-022-00695-y
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发表时间：
2022-08
影响因子：
2.7
通讯作者：
Zhengyu Zhang;Yi Yao;Liping Liu;Tianyou Mou;H. Xin;Lin Li;W. Cai
中科院分区：
文献类型：
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作者：
Zhengyu Zhang;Yi Yao;Liping Liu;Tianyou Mou;H. Xin;Lin Li;W. Cai
多主元素合金（mpea），也被称为高熵合金，通常从熵的考虑被设计成等原子的。研究表明，放松这种约束可以增强mpea的机械性能和表面性能，这对于mpea在发生应力和腐蚀攻击的复杂环境下的应用至关重要。具体来说，利用自旋极化密度泛函理论计算，研究了铬（Cr）浓度对~ 16、25和34 at的CoCrFeNi的力学性能和表面性能的影响。% Cr进行了研究。结果表明，Cr对合金的力学性能和表面反应性均有显著影响。铬含量越高，合金的杨氏模量和泊松比越高，表面铬原子的化学活性越高。总体而言，预测Co_22Cr_34Fe_22Ni_22具有非等原子组成，同时具有优化的强度和表面反应性。图形抽象
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_22Cr_34Fe_22Ni_22 was predicted with simultaneously optimized strength and surface reactivity. Graphical abstract