Fig. 6: Density of states for five representative alloy compositions.
Electronic density of states (DOS) for the each of the four a-d regions of the optimization B Pareto front in Figs. 4 and 5 (i.e., regions B-I through IV). The DOS in e corresponds to the equiatomic composition (noted as Equi.) as a reference point. Formation energies, calculated via DFT, show correlation between the structural and mechanical performance with the position (i.e., the occupation level, nF) of the Fermi energy (EF) within the pseudo-gap region that forms due to the splitting of bonding and anti-bonding states that accompanies bond hybridization.
