首页|Possibility and stabilizing effect of Mo clusters in the Ni-based single-crystal superalloy
Possibility and stabilizing effect of Mo clusters in the Ni-based single-crystal superalloy
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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.
density functional theorysuperalloyssolute cluster
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
Department of Materials Science and Technology,Tokyo University of Science,Tokyo 1258585,Japan
National Natural Science Foundation of ChinaNational Natural Science Foundation of China
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