The mechanical, thermodynamic and electronic properties of Al3Nb with DO22 structure: A first-principles study

The lattice constants, elastic properties, electronic structure and thermodynamic properties of Al3Nb with DO22 structure have been investigated by the first-principles calculation. The calculated lattice constants were consistent with the experimental values, and the structural stability was also studied from the energetic point of view. The single-crystal elastic constants (Cij) as well as polycrystalline elastic parameters (bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio υ and anisotropy value A) were calculated, and brittleness of Al3Nb was discussed in detail. Besides, the electronic structure of tetragonal Al3Nb was studied, which indicates a mixture of metallic bond and covalent bond in Al3Nb and reveals the underlying mechanism of the stability and elastic properties of Al3Nb. Finally, the thermodynamic properties of Al3Nb were calculated and the physical properties such as heat capacity and Debye temperature were predicted within the quasi-harmonic approximation.