First-principles calculations of the structural, elastic and thermodynamic properties of tetragonal copper-titanium intermetallic compounds

The structural, elastic, mechanical anisotropy and thermodynamic properties of tetragonal copper-titanium intermetallic compounds ([Formula presented] ICs) have been investigated by using a first-principles density functional theory (DFT). The calculated elastic constants index that tetragonal [Formula presented] ICs are mechanically stable. The elastic properties, including shear modulus, Young's modulus, ratio B/G and elastic anisotropy are derived from the elastic data C_ij. According to the calculated ratio B/G value, the tetragonal [Formula presented] ICs is one kind of ductile materials, and the brittleness of tetragonal [Formula presented] ICs rank as follows: Γ-CuTi > Cu₄Ti₃ > CuTi₂ > Cu₃Ti₂ > CuTi. Moreover, mechanical anisotropy of [Formula presented] ICs is analyzed by the directional dependence of Young's modulus. Finally, Debye temperature, melting point and thermal conductivity are predicted through different empirical formula. There will be highlight implications of these calculated data for future [Formula presented] ICs materials design and analysis.