Prediction of structure and elastic properties of AlCrFeNiTi system high entropy alloys

The effect of alloy compositions on structure and elastic properties of single-phase AlCrFeNiTi and AlCrFeNiTiX (X = V, Mn, Co, Zn, Zr, Nb, Mo and La) high entropy alloys was investigated by calculating solid solution characteristics of alloys combining with the first principles method. The obtained formation enthalpy, cohesive energy and mechanical stability indicated AlCrFeNiTi and AlCrFeNiTiX (X = V, Mn, Co, Nb and Mo) HEAs adopt the body centered cubic structure instead of face centered cubic structure. There is a rather good agreement between theoretical structure predictions and the classic criteria of valence electron concentration VEC. A detailed investigation on electronic structure of AlCrFeNiTi and AlCrFeNiTiX alloys revealed the bonding behavior of alloys. In addition, the calculated results of polycrystalline elastic parameters confirmed the ductility of AlCrFeNiTiX alloys would weaken with increasing mixing enthalpy ΔH_mix (or decreasing atomic size difference δ), and the increase in ΔH_mix is predicted to decrease the elastic anisotropy. Furthermore, we predicted that the present high entropy alloys should be more elastically isotropic when the corresponding the mixing enthalpy ΔH_mix has a larger value.