Physical properties and Debye temperature of Al7Cu2Fe alloy under various pressures analyzed by first-principles

We report herein the influence of various pressures on the crystal structure, mechanical and electronic properties and Debye temperature of Al7Cu2Fe alloy determined from the first-principles calculations. The lattice constants at 0 GPa are in good agreement with the data previously reported. We have also employed DOS and computational studies (i.e. enthalpy of formation and elastic constants), which have revealed its mechanically stable nature. We have found that parameters B, G, E, ΘD, and H have proportionally enhanced with the pressure. The B/G ratio has indicated its ductile behavior at 30 GPa, suggesting that pressure favorably influences the ductile materials.