Abstract
The total energies of formation of Cu–Ni, Ag–Ni and Au–Ni superstructures based on a fcc lattice have been calculated using the linear-muffin-tin-orbital (LMTO) method in the full potential approach. Both unrelaxed and relaxed structures have been included in the calculations. The energy of formation is decomposed into three terms, a volume deformation contribution, a chemical contribution and a relaxation contribution. The enthalpies of mixing of the disordered solid solutions have been calculated using an Ising-like cluster expansion for both the chemical and relaxation effects. In the Gibbs energy of mixing, a configurational entropy of mixing calculated with the cluster variation method (CVM) has been introduced and the thermal excitations due to the electronic and vibrational effects have been taken into account. The miscibility gaps displayed in the three considered binary systems have been calculated.
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