The systematic in-depth investigation of the temperature-dependent mechanical properties of α2-Ti3Al is a critical issue owing to its practical application in the aviation industry. In this work, temperature-dependent elastic and plastic behaviors for α2-Ti3Al were studied by employing first-principles method based on density functional theory. The results indicate that the elastic constants and elastic modulus gradually decreases with the increase of temperature, while the elastic anisotropy shows an increasing tendency with increasing temperature. Based on the Sachs model, we discovered that 30°and 90°partial dislocations of basal plane dominate the plastic deformation of α2-Ti3Al at a temperature range of 600–1100 K. It also demonstrates that the strength and hardness decrease with increasing dislocation density and decreasing strain rate. These results may provide beneficial guidelines for designing new intermetallic compounds.
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