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.

由于 α ₂ -Ti ₃ Al 在航空工业中的实际应用，系统深入研究其随温度变化的机械性能是一个关键问题。在这项工作中，采用基于密度泛函理论的第一性原理方法研究了α ₂ -Ti ₃ Al 的温度相关弹性和塑性行为。结果表明，弹性常数和弹性模量随着温度的升高而逐渐减小，而弹性各向异性随着温度的升高呈增大趋势。基于Sachs模型，我们发现基面的30°和90°局部位错主导了α ₂ -Ti ₃的塑性变形Al 在 600-1100 K 的温度范围内。它还表明强度和硬度随着位错密度的增加和应变速率的降低而降低。这些结果可为设计新的金属间化合物提供有益的指导。