Ab initio calculation to predict possible non-equilibrium solid phases in an immiscible Y-Nb system

In the equilibrium immiscible Y-Nb system, the total energies of the possible structures for Y3Nb and YNb3 non-equilibrium phases were calculated as a function of their lattice constant(s), under the frame work of the Vienna ab initio simulation package (VASP) and the calculated results predicted the relative stability of the Y3Nb and YNb3 phases crystallizing in four possible simple structures, i.e. A15, D0(19), L1(2) and L6(0) structures, respectively. Experimentally, a fcc Y3Nb non-equilibrium phase was indeed obtained by ion beam mixing and its lattice constant determined by diffraction analysis was in agreement with the calculated value.