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Comparative study of nonequilibrium phase of A3B and AB3 types in the Ni–Mo system by first principles and thermodynamic calculations
Published online by Cambridge University Press: 31 January 2011
Abstract
In the Ni–Mo system, two possible nonequilibrium states located near Ni3Mo were predicted through calculation of the total energies of eight possible structures of the A3B type as a function of their lattice constant(s) by applying the Vienna ab initio simulation package. Comparatively, Gibbs free energy diagrams were constructed from Miedema's model and, in general, the calculated results were in accordance with the prediction from ab initio calculation. Besides, the prediction of one of the nonequilibrium states was in agreement with the fact that a metastable hexagonal-close-packed Ni3Mo phase was indeed observed in Ni75Mo25 multilayer films upon thermal annealing, and calculated lattice constants matched well with those determined by diffraction analysis in experiments as well.
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