First-principles calculations of structural, electronic, elastic and magnetic characteristics of MoSi ₂ -type binary intermetallics Ti ₂ X (X = Cu, Zn, Pd, Ag and Cd)

This paper discusses MoSi 2 -type binary intermetallics Ti 2 X (X [Formula: see text] Cu, Zn, Pd, Ag and Cd) in C11 b phase and provides the ground to address the controversy regarding the elastic properties of Ti 2 Cu. The physical characteristics of these highly correlated intermetallics are ascertained through the generalized gradient approximation combined with Hubbard potential in the scaffold of DFT. The optimized lattice constants and structural properties are found in reasonable resemblance with the experiments. The electronic characteristics confirm that all these intermetallics exhibit metallic behavior. Further, it is found that Ti 2 Cd is a good conductor among the series. The elastic properties reveal the ductile nature of Ti 2 X (X [Formula: see text] Zn, Pd, Ag and Cd) and brittle nature of Ti 2 Cu; mechanical stability and anisotropy. Magnetic optimization energies and magnetic susceptibilities show that Ti 2 Cu, Ti 2 Zn and Ti 2 Ag are nonmagnetic/paramagnetic while Ti 2 Pd and Ti 2 Cd are stable in antiferromagnetic phase. Based on the investigated properties of these intermetallics, it is expected that these compounds are appropriate materials for electronic, storage and spintronic devices, and high temperature technology.