The excellent comprehensive properties of Al-La binary alloy are mainly due to the stable distribution of Al-La intermetallic compounds in the microstructure. In this work, first-principle calculations have been performed to investigate the phase stability, elastic and electronic properties of eight binary Al-La intermetallic compounds. The results indicated that crystal parameters of Al-La compounds agree well with other experimental and calculated values. The calculated formation enthalpy and cohesion energies of these compounds are less than zero, which indicates that these Al-La binary compounds have good thermal stability. The result reveals that the cohesive energy of these Al-La intermetallic compounds in the binary system decreases with the increase of La content. Among these compounds, Al₃La has the highest shear modulus and the strongest resistance to shear strain. The result indicates that the Al-La compounds in this study have an intrinsic sixth power correlation with the work function. It is found that Al₁₁La₃ is the most anisotropic in these Al-La binary compounds. The value at the Fermi level is not equal to zero, indicating that all these binary compounds have metal properties. Debye temperature calculation results show that Al₃La has the strongest binding force between atoms of Al-La intermetallic compounds. Furthermore, the results show that these compounds have anisotropy of longitudinal and transverse sound velocity in different crystallographic directions.

Al-La二元合金的优异综合性能主要归因于Al-La金属间化合物在组织中的稳定分布。在这项工作中，已经进行了第一性原理计算，以研究八种二元Al-La金属互化物的相稳定性，弹性和电子性质。结果表明，Al-La化合物的晶体参数与其他实验和计算值吻合良好。这些化合物的计算形成焓和内聚能小于零，这表明这些Al-La二元化合物具有良好的热稳定性。结果表明，这些二元体系中的Al-La金属间化合物的内聚能随La含量的增加而降低。在这些化合物中，Al ₃La具有最高的剪切模量和最强的抗剪切应变能力。结果表明，本研究中的Al-La化合物与功函具有固有的六次幂相关性。发现在这些Al-La二元化合物中Al ₁₁ La ₃是最各向异性的。费米能级的值不等于零，表明所有这些二元化合物都具有金属性质。德拜温度计算结果表明，Al ₃ La在Al-La金属间化合物的原子之间具有最强的结合力。此外，结果表明这些化合物在不同的晶体学方向上具有纵向和横向声速的各向异性。