The first principles discrete variational method (DVM) is used to investigate the alloying effect of Fe, Al and B on the environmental embrittlement of Ll2Co3Ti alloy. The values of the binding energy, Fermi energy, bond order, directionality of bondi . . .

The discrete variational Xα method (DV Xα) was applied to calculate the bond order and charge transfer of Ll2 ordered Ni3X (X = Si, Al, Fe) compounds. We found that there is minor charge transfer between the constituent atoms, and X atoms lose some ch . . .