Structural dependency of some multiple principal component alloys with the Thomas-Fermi-Dirac electron density

The interplay between semi-empirical parameters for multi-principle-component alloy (or High-entropy alloy) phase prediction may be partly attributed to deviations in the Miedema mixing enthalpy from quantum principles. Thus, the electron density, n(r_ws) is investigated using a Runge-Kutta solution of the Thomas-Fermi-Dirac equation from Wigner-Seitz radius values approximated experimentally from the weighted mean volume-per-atom, following the fraction of each phase present. The results show that 1) Phase stability may be affected by alloy periodicity; and 2) A rapid drop of n(r_ws) is observed even when small amounts of the complex phase are detected, < 1%), indicating the importance of understanding electronic effects.