Thermodynamic, elastic and electronic properties of AlSc2Si2

Abstract The thermodynamic, elastic and electronic properties of AlSc2Si2 have been studied using first-principles calculations for the first time. Thermodynamically, AlSc2Si2 is more inclined to form than Al3Sc due to a more negative Hf value. In comparison with elastic properties of Al3Sc, AlSc2Si2 has the slightly higher values in elastic moduli, and the similar values in Poisson׳s ratio and B/G ratio. The biggest difference lies in the universal elastic anisotropy index (AU). Al3Sc has the small values of AU both theoretically and experimentally indicating its near isotropy, while AlSc2Si2 shows a much larger AU value of 0.567 indicating the considerable anisotropy. The calculated DOS spectra indicate that AlSc2Si2 has a metallic character. Further, the appearance of the pseudogap around the Fermi level in DOS should support the high stability of AlSc2Si2.