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

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