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Prediction of chemical short-range order in high-/medium-entropy alloys

Journal of Materials Science & Technology 2024年第2期169卷 115-123页

作者： Pei-Yu Cao Jing Wang Ping Jiang Yun-Jiang Wang Fu-Ping Yuan Xiao-Lei Wu State Key Laboratory of Nonlinear Mechanics Institute of MechanicsChinese Academy of ScienceBeijing 100190China School of Engineering Science University of Chinese Academy of SciencesBeijing 100049China

Chemical short-range orders(CSROs),as the built-in sub-nanoscale entities in a high-/medium-entropy alloy(H/MEA),have aroused an ever-increasing *** multi-principal elements in an H/MEA to form a complex concentrated solution,a variety of sub-systems of species exist to induce the metastable ordered compounds as candidates for ultimate *** issues remain pending on the origin of CSROs as to how to judge if CSRO will form in an H/MEA and particularly,what kind of CSROs would be stably produced if there were multiple ***,the first-principles method,along with the proposed local formation energy calculation in allusion to the atomic-scale chemical heterogeneities,is used to predict the CSRO formation based on the mechanical stability,thermodynamic formation energy,and electronic *** simulations are detailed in an equiatomic ternary VCoNi MEA with three kinds of potential compounds,i.e.,L1_(1),L1_(2),and B2,in the face-centered cubic *** turns out that L1_(1)is stable but hard to grow up so as to become the final CSRO.L1_(1)is further predicted as CSROs in CrCoNi,but unable to form in FeCoNi and CrMnFeCoNi *** predictions are consistent with the experimental *** findings shed light on understanding the formation of *** method is applicable to other H/MEAs to design and tailor CSROs by tuning chemical species/contents and thermal processing for high performance.

关键词： Short-range order High-entropy alloy Microstructure First-principles calculation Gibbs free energy local electronic density of states

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