In this paper, the low-cycle fatigue deformation behavior of polycrystalline γ-TiAl alloys at different temperatures was investigated by molecular dynamics simulations. The results showed that the fatigue process comprises an initial cyclic softening stage followed by saturation, and the stress–strain response of the material shows significant asymmetry. With an increase in temperature, the asymmetry between tensile and compressive stresses gradually decreases, and the amplitude of saturated stress decreases significantly. The decrease in dislocation density leads to the cyclic softening of the alloy, and the evolution of dislocation density is temperature-dependent. The dislocation density first decreases and then tends to be stable, while at 900 °C and 1000 °C, it shows an abnormal trend of decreasing first and then increasing. In addition, microscopic mechanism analysis shows that grain coarsening, dislocation annihilation, and phase instability lead to the cyclic softening of the alloys. The fatigue plastic accumulation at low temperatures is mainly dominated by dislocation slip, while at high temperatures, grain boundary slip gradually replaces dislocation slip and becomes the main deformation mechanism. This work reveals new insights into the mechanical behavior of polycrystalline γ-TiAl alloys under cyclic plasticity and temperature-dependent deformation mechanisms.

Voids have a crucial effect on the fatigue performance of materials. The general viewpoint is that voids, as possible sources of cracks, are harmful to the fatigue performance of materials. However, this study finds that microvoids enhance the low-cycle fatigue resistance of TiAl alloys, both in single crystal and polycrystal, using molecular dynamics simulations. Due to the difference between the simulation and test, the selected strain value is larger. It is found that during cyclic loading, Shockley partial dislocations preferentially nucleate around the microvoid in the single crystal, with stacking fault tetrahedra forming progressively to obstruct dislocation motion. The polycrystal model exhibits the synergistic effect of the microvoid–grain boundary, and the fatigue resistance is substantially enhanced through the combined mechanisms of Lomer–Cottrell lock formation, twin boundary migration, and phase transformation. In addition, simulation models with microvoids exhibit lower plastic strain energy density and enhance fatigue life compared to microvoid-free counterparts. The present study provides significant insights into designing γ-TiAl alloys through controlled microvoids to optimize fatigue resistance. Future work should include experimental validation to substantiate these computational findings.