Improved mechanical properties of Co-free high-entropy Cantor alloy: A first-principles study
Improved mechanical properties of Co-free high-entropy Cantor alloy: A first-principles study
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DOI：
10.1016/j.rinma.2023.100364
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发表时间：
2023-03
影响因子：
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通讯作者：
I. Lobzenko;Daixiu Wei;M. Itakura;Y. Shiihara;T. Tsuru
中科院分区：
文献类型：
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作者：
I. Lobzenko;Daixiu Wei;M. Itakura;Y. Shiihara;T. Tsuru
高熵合金由于其优异的力学性能和热力学性能而受到人们的关注。最近的一项研究表明，无钴的面心立方HEAs可以提高强度和延展性，这对核材料至关重要。本文采用第一性原理方法研究了无钴Cr25Fe25Ni25Mn25合金力学性能提高的机理。我们发现，局部晶格畸变的无钴HEA是更显着的比著名的康托合金。此外，在无钴HEA中的短程有序形成引起高度起伏的堆垛层错能。因此，显著的局部晶格畸变和包括低堆垛层错区域和高堆垛层错区域的不均匀固溶体状态改善了强度和延展性。
High-entropy alloys (HEAs) have received attention because of their excellent mechanical and thermodynamic properties. A recent study revealed that Co-free face-centered cubic HEAs could improve strength and ductility, which is crucial for nuclear materials. Here we implemented first-principles calculations to explore the fundamental mechanism for enhancing the mechanical properties in Co-free Cr25Fe25Ni25Mn25alloy. We found that the local lattice distortion of Co-free HEA was more significant than that of the well-known Cantor alloy. Furthermore, the short-range order formation in Co-free HEA caused the highly fluctuated stacking fault energy. Thus, the significant local lattice distortion and the non-uniform solid solution states comprising low- and high-stacking fault regions improve strength and ductility.