DFT Study of the Structural Stability, Electronic, Magnetic, and Elastic Properties of the Binary Intermetallic Compounds AB2 (A = Ti, Zr; B = Cr, Mn and Fe)

Laves phase binary intermetallics AB(2) (A = Ti, Zr; B = Cr, Mn, and Fe) are investigated through hybrid density functional theory (HF-DFT). The calculated structural properties are found consistent with experiments. Cohesive energy (E-coh), formation enthalpy (?H), and elastic properties demonstrated that these compounds are stable in C15 Laves phase. The electronic band profiles and electrical resistivity (?) confirmed the metallic nature of these intermetallics and showed that ZrMn2 is a good conductor among the series. The ground state optimized energies (E-o) and magnetic susceptibility (?) by post-DFT treatment revealed that TiFe2, ZrMn2 and ZrFe2 are ferromagnetic (FM), ZrCr2 is antiferromagnetic (AFM), whereas TiCr2 and TiMn2 are paramagnetic (PM). The elastic parameters show that all these intermetallics are ductile, incompressible, and elastically anisotropic.

Automated summary

Laves phase binary intermetallics AB(2) (A = Ti, Zr; B = Cr, Mn, and Fe) were studied using hybrid density functional theory (HF-DFT). The calculated structural properties were in agreement with experimental observations. The compounds were found to be stable in C15 Laves phase based on cohesive energy (E-coh), formation enthalpy (?H), and elastic properties. The electronic band profiles and electrical resistivity (?) confirmed the metallic nature of these compounds, with ZrMn2 exhibiting good conductivity. Post-DFT treatment revealed ferromagnetism (FM) in TiFe2, ZrMn2, and ZrFe2, antiferromagnetism (AFM) in ZrCr2, and paramagnetism (PM) in TiCr2 and TiMn2. The elastic parameters indicated that all the intermetallics were ductile, incompressible, and elastically anisotropic.