The delamination energies of bimetal interface are calculated by DFT calculation, substituting an atom on the interface with carbon, phosphorus, silicon and vacancy. The delamination energies are calculated with the supercell of stacked/separated 2x2x5 unit lattices of various bcc (001)/fcc(001) combination. The effect of the atom substitution is also investigated with the supercell for the bcc(001) and fcc(001) surface. The tendencies of surface and delamination energies are not same, suggesting the bonding effect at the interface.
