MD simulation study on the effects of point defects and Re on the mechanical properties of nickel-based single-crystal superalloys

YN Zhang and JJ Yang and FL Jing, PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL, 35, 1011-1024 (2025).

DOI: 10.1016/j.pnsc.2025.09.001

The effects of point defects and Re on the mechanical properties of Nickel-based single-crystal superalloys at different temperatures were investigated using molecular dynamics (MD) simulations. Based on existing experimental results and first-principles calculations, the concentrations of various types of point defects at different temperatures and the distribution of Re atoms were obtained to facilitate the establishment of the corresponding MD model. The analysis indicated that the vacancies can enhance the yield strength by hindering the movement of dislocations within the gamma matrix. Meanwhile, Ni anti-sites weaken the material whereas Al antisites strengthen it, which is attributed to their distinct impact on the stacking fault energy and their different formation energy. In addition, our result found that Re element induces the formation of a "concentric ring" stacking fault structure at the phase interface, which weakens the mechanical properties of the material, while the accumulation of Re atoms near the phase interface can improve it by preventing dislocations from penetrating the gamma ' phase.

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