First-principles investigations on elastic properties of alpha- and beta-Ta4AlC3

摘要

The plane-wave pseuclopotential method in the frame of density functional theory (DFT) is adopted to investigate equation of state (EOS), equilibrium structure and elastic constants of alpha- and beta-Ta4AlC3. The calculated structure parameters are in good agreement with the available experimental and theoretical data. Five independent elastic constants of both structures are calculated. Mechanical anisotropy, Elastic wave velocity and Debye temperature for both structures are finally obtained.