TY - JOUR
T1 - Improved mechanical properties of Co-free high-entropy Cantor alloy
T2 - A first-principles study
AU - Lobzenko, Ivan
AU - Wei, Daixiu
AU - Itakura, Mitsuhiro
AU - Shiihara, Yoshinori
AU - Tsuru, Tomohito
N1 - Funding Information:
This work was supported by JST PRESTO (Grant Number JPMJPR1998) and JSPS KAKENHI (Grant Nos. 18H05453, 21K20418, 22H01762). Simulations were performed on a large-scale parallel computer system with HPE SGI 8600 at Japan Atomic Energy Agency (JAEA).
Funding Information:
This work was supported by JST PRESTO (Grant Number JPMJPR1998 ) and JSPS KAKENHI (Grant Nos. 18H05453 , 21K20418 , 22H01762 ). Simulations were performed on a large-scale parallel computer system with HPE SGI 8600 at Japan Atomic Energy Agency (JAEA).
Publisher Copyright:
© 2023 The Authors
PY - 2023/3
Y1 - 2023/3
N2 - 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 Cr25Fe25Ni25Mn25 alloy. 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.
AB - 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 Cr25Fe25Ni25Mn25 alloy. 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.
KW - Co-free HEA
KW - First-principles calculations
KW - High-entropy alloys
KW - Local lattice distortion
KW - Stacking fault energy
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U2 - 10.1016/j.rinma.2023.100364
DO - 10.1016/j.rinma.2023.100364
M3 - Article
AN - SCOPUS:85146268580
SN - 2590-048X
VL - 17
JO - Results in Materials
JF - Results in Materials
M1 - 100364
ER -