First-Principles Explorations Of Mechanical, Electronic And Thermodynamic Properties Of (O, H)-Alcu3 Compounds

In this study, we used the first-principles calculation method based on density functional theory to study systematically the mechanical, electronic and thermodynamic properties of o-AlCu3 and h-AlCu3 compounds. The calculation results of formation enthalpies showed that these two compounds are thermodynamically stable, and o-AlCu3 has higher thermodynamic stability. The calculation results of the elastic constants of single-crystal and polycrystalline showed that both o-AlCu3 and h-AlCu3 have mechanical stability, and they are all ductile materials, the order of ductile is: h-AlCu3 > o-AlCu3. The discussion of anisotropic elasticity showed that both oAlCu(3) and h-AlCu3 are anisotropic, and the order of anisotropy is: o-AlCu3 > h-AlCu3. The research of electronic properties showed that both o-AlCu3 and h-AlCu3 are metallic, and the Al-Cu chemical bond strength of o-AlCu3 is higher than that of h-AlCu3. Finally, the quasi-harmonic Debye model is used to calculate and analyze the thermodynamic properties, such as the heat capacity, thermal expansion coefficient, Debye temperature and Gruneisen parameter, in the pressure range of 0-40 GPa and the temperature range of 0-800 K. To the best of our knowledge, this work represents the first theoretical prediction on o-AlCu3 and h-AlCu3 compounds and needs to be verified by experiments.