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Comparative study of metastable phase formation in the immiscible Cu–W system by ab initio calculation and n-body potential

The lattice constants and cohesive energies of some possible metastable Cu–W compounds are obtained by ab initio calculation and the formation of a metastable phase at Cu75W25 is predicted for the equilibrium immiscible Cu–W system. The prediction is in agreement with the fact that a metastable hcp phase was indeed observed in the Cu75W25 multilayer films upon ion beam mixing. Furthermore, some of the ab initio calculated properties are used in deriving an n-body Cu–W potential under the embedded atom method. The constructed Cu–W potential is then used to predict the phase stability of the metastable Cu–W phases over the entire composition and the prediction is also supported by some experimental observations.