Physical, mechanical, thermodynamic and electronic characterization of Cu11In9 crystal using first-principles density functional theory calculation

The present calculations indicate that Cu11In9 crystal exhibits low elastic anisotropy, low hardness, high ductility, and good electrical conductance. Moreover, its heat capacity closely follows the Debye T3-law at temperatures below the Debye temperature, and attains the Dulong-Petit limit at temperatures far above the Debye temperature. In addition, the crystal comprises higher elastic isotropy, less ductility, greater Debye temperature and better electrical conductivity than CuIn and Cu2In. Besides, the bulk, shear and Young's modulus, and microhardness of polycrystalline Cu11In9 are all larger than those of CuIn but smaller than those of Cu2In.