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

摘要

The structural, elastic, mechanical anisotropy and thermodynamic properties of tetragonal copper titanium intermetallic compounds (Cu-Ti ICs) have been investigated by using a first-principles density functional theory (DFT). The calculated elastic constants index that tetragonal Cu-Ti 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 Cu-Ti ICs is one kind of ductile materials, and the brittleness of tetragonal Cu-Ti ICs rank as follows: Gamma-CuTi > Cu4Ti3 > CuTi2 > Cu3Ti2 > CuTi. Moreover, mechanical anisotropy of Cu-Ti 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 Cu-Ti ICs materials design and analysis. (C) 2016 Elsevier B.V. All rights reserved.