Possibility and stabilizing effect of Mo clusters in the Ni-based single-crystal superalloy  

作　　者：Yiqun Du Huixin Jin Rongkai Kang Boya Zhang Han Wang Jianxin Zhang 

机构地区：[1]Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials(Ministry of Education),School of Materials Science and Engineering,Shandong University,Jinan 250061,China [2]Department of Materials Science and Technology,Tokyo University of Science,Tokyo 1258585,Japan

出　　处：《Communications in Theoretical Physics》2024年第8期187-192,共6页理论物理通讯（英文版）

基　　金：financially supported by the National Natural Science Foundation of China (No. 52371114 and No. 51971118)。

摘　　要：Nickel-based single-crystal superalloys are crucial materials for the preparation of aero-engine turbine blades. Many solute elements are added to superalloys for strengthening. However, the relationship between the clustering behavior of solute atoms and the properties of nickel-based single-crystal superalloys is still unclear. Herein, we conduct first-principles calculations onγ phases with Mo-Mo and Mo-Mo-Ru clusters to reveal the possibility and stabilizing mechanism of solute clusters. Introducing Mo lowers the total energy, binding energy, and formation energy of the γ phase due to the replacement of weak Ni-Ni interaction with strong Mo-Ni bonding. Note that the γ phase containing the Mo-Mo cluster is more stable than that containing a Mo single atom, possibly owing to a wide affecting range. The Ru atom added to the γ phase can further boost system stability, and it tends to form a Mo-Mo-Ru cluster. The stabilizing impact of the Mo-Mo-Ru cluster is demonstrated to be the replacement of weak Ni-Mo interaction by the strong Ru-Mo interaction, which may be derived from the enhanced d-orbital hybridization.

关 键 词：density functional theory SUPERALLOYS solute cluster 

分 类 号：O48[理学—固体物理]