The first-principles study on Zr3Al and Sc3Al in L12 structure

The elastic, electronic, and phonon properties of the intermetallic compounds Zr3Al and Sc3Al in the L12 structure have been investigated in detail by employing an ab initio pseudopotential method and a linear-response technique within a generalized gradient approximation (GGA) of the density-functional theory (DFT) scheme. The calculated ground-state properties such as lattice constants and bulk modulus agree well with the previous theoretical calculations. The numerical first-principles calculations of the elastic constants have been used to calculate C11, C12, and C44 for Zr3Al and Sc3Al. The electronic band structures of Zr3Al and Sc3Al show that at the Fermi level, a major part of the contribution comes from Zr 4d (Sc 3d) states. The phonon-dispersion curves and phonon total and partial density of states based on the linear-response method have been investigated for both materials. Temperature variations of specific heat capacity in the range of 0–500 K are obtained using the quasi-harmonic model.

► A study of the dynamic properties of Zr3Al and Sc3Al has been carried out in the L12.
► The calculations of the band structure for both the compounds are carried out.
► A linear-response approach to DFT is used to derive phonon spectra for Zr3Al and Sc3Al.