Possible metastable states in the Ni-W system predicted by ab initio calculations

Employing the Vienna ab initio simulation package, the total energies of si x possible structures for the AB, and A(3)B types were calculated as a func tion of their lattice constant(s). The calculation results predicted that t he D0(19), L1(2), and D0(3) structures were relatively stable in the Ni-W s ystem. Experimentally, a NiW3 hcp phase was indeed obtained in the Ni25W75 multilayered films upon thermal annealing and its lattice constants were in good agreement with the calculated ones.