Account of Non-Diagonal d-d-Electron Couplings in CoNi Liquid Alloy
The partial Wills-Harrison effective pair potentials in liquid equiatomic Co-Ni alloy are considered. It is shown that the account of the non-diagonal d-d couplings between electrons leads to similar changes in characteristics of the pair-potential first minimum as for Fe-Co and Fe-Ni equiatomic alloys.
Non-Diagonal Couplings between d Electrons: Generalization to Binary Alloys of Transition Metals
Suggested earlier correction to the Wills-Harrison model is extended to a binary mixture of transition metals. It is found that the full account of the non-diagonal couplings between d electrons leads to the vanishing the d-electron contributions to the partial pair interactions.
Thermodynamic Properties of Liquid Binary Transition-Metal Alloys in the Bretonnet-Silbert Model
In the present study, we apply the Bretonnet-Silbert local model pseudopotential, which takes into account the s-d hybridization in interacting between ion and s-electron to calculate the thermodynamic properties of binary transition-metal liquid alloys. The Wills-Harrison approach is used to take into account the d-electron terms in the free energy. We use the simplest variant of the variational method of the thermodynamic perturbation theory (with the hard-sphere reference system), the Vashishta-Singwi exchange-correlation function, and the Lorenz form of the density of d-electron states. The free energy of mixing, internal energy of mixing, and excess entropy of mixing are calculated for a Fe-Co liquid alloy at different compositions near the melting temperature. The agreement with the experimental data is quite satisfactory.