Method to identify the phase structures of high entropy alloys with modified lattice distortion enthalpy

Abstract Severe lattice distortion is one of important characteristics of high entropy alloys (HEAs) and exercises considerable influence over phase structures, and atomic volume V is thought to be the key factor for lattice distortion. In the present work, the calculation of V was modified by taking the stacking density effects into consideration, and the calculation of lattice distortion enthalpy ( ∆ H LD ) caused by elastic lattice distortion for HEAs was optimized accordingly. With this method, two phase structure formation rules were proposed: valence electron concentration ( VEC ) − ∆ H LD rule for crystal structure of solid solution and chemical enthalpy ( ∆ H chem ) − ∆ H LD rule for phase composition. The prediction effect of these two rules were verified by analyzing 100 existing HEAs, and the intrinsic effect of lattice elastic distortion on the phase formation of HEAs were discussed. The results of the research would be helpful in the composition design of HEAs.