Abstract
The crystal structure, phase stability, mechanical, electronic and thermodynamic properties of Al8Cu4RE compounds (RE = Y, Ce, Nd, Sm and Er) were investigated. The results of formation energies and elastic constants of compounds indicated that all Al8Cu4RE compounds were thermodynamically and mechanically stable. The calculated DOS of Al8Cu4RE were in good agreement with the results of formation energies. The elastic constants, bulk modulus, shear modulus, Young's modulus, G/B and Poisson's ratio of Al-Cu-RE compounds were also systematically calculated. The results showed that Al8Cu4RE compounds can be classified as brittleness material based on Pugh criteria and Poisson's ratio. And the calculations of thermodynamic properties indicated that the Debye temperature Al8Cu4Sm compound was significantly higher than that of others, which suggests that the lattice thermal conductivity of Al8Cu4Sm was the highest.
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