In this study, based on density functional theory, the formation enthalpy, density of states, elastic properties and elastic anisotropy of Al₃M (M = Ti, Ta, V, Nb, Hf) compounds were calculated. The calculation results of enthalpy formation indicate that Al₃M (M = Ti, Ta, V, Nb, Hf) compounds are formed. State density analysis of Al₃M (M = Ti, Ta, V, Nb, Hf) compounds at the Fermi level is non-zero, showing metal properties. The density of states show that Al₃Ta has the highest structural stability. The calculation results of mechanical properties show that Al₃Ta has greater resistance to bulk deformation and shear deformation. By calculating the anisotropic indexes, the sequence of anisotropy in elastic modulus is Al₃Hf > Al₃Ti > Al₃V > Al₃Nb > Al₃Ta.

在这项研究中，基于密度泛函理论，计算了Al ₃ M（M = Ti，Ta，V，Nb，Hf）化合物的形成焓，态密度，弹性和弹性各向异性。焓形成的计算结果表明形成了Al ₃ M（M = Ti，Ta，V，Nb，Hf）化合物。费米能级的Al ₃ M（M = Ti，Ta，V，Nb，Hf）化合物的状态密度分析为非零，表明金属性能。态密度表明，Al ₃ Ta具有最高的结构稳定性。力学性能的计算结果表明，Al ₃Ta具有更大的抵抗整体变形和剪切变形的能力。通过计算各向异性指数，弹性模量的各向异性的顺序为：Al ₃ Hf> Al ₃ Ti> Al ₃ V> Al ₃ Nb> Al ₃ Ta。