Molecular Dynamics Simulations on the Deformation Behaviors and Mechanical Properties of the γ/γ′ Superalloy with Different Phase Volume Fractions

XM Qin and WJ Yan and YL Liang and F Li, CRYSTALS, 15, 706 (2025).

DOI: 10.3390/cryst15080706

Based on molecular dynamics simulation, we conducted a comprehensive study on the tensile behaviors and properties of the gamma(Ni)/gamma '(Ni3Al) superalloy with varying gamma '(Ni3Al) phase volume fractions (V gamma ') under high-temperature, high-strain-rate service environments. Our investigation revealed that the tensile behavior of the superalloy depends critically on the V gamma '. When the V gamma ' increased from 13.5 to 67%, the system's tensile strength exhibited a non-monotonic response, peaking at V gamma ' = 40.3% before progressively decreasing. Conversely, the maximum uniform plastic strain decreased linearly and significantly when V gamma ' increased. These results establish an atomistically informed framework that elucidates the composition-microstructure-property relationships in gamma(Ni)/gamma '(Ni3Al) superalloys, specifically addressing how V gamma ' governs variations in deformation mechanisms and mechanical performance. Furthermore, this work provides quantitative design paradigm for optimizing gamma '(Ni3Al) precipitate architecture and compositional tuning in the Ni-based gamma(Ni)/gamma '(Ni3Al) superalloy.

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