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.
Account of non-diagonal coupling between d electrons at describing the transition-metal pair potentials
In the framework of the Wills-Harrison (WH) model the correction due to the non-diagonal coupling between d electrons in different atoms is suggested. Effect of this correction on the WH effective pair interaction is studied for liquid Fe, Co, and Ni. It is found that our approach gives a shift of the WH pair potential to the right-hand side for all metals under consideration (in most degree for Fe and in less degree for Ni). As a rule, such tendency leads to significant changes in calculating thermodynamic properties.
Probabilities of Diagonal and Non-Diagonal Couplings between d Electrons in Transition Metal II. The d-Band-Center-Shift Energy
It is shown that the full account of the non-diagonal couplings between d electrons sited on different atoms in a transition metal implemented in the framework of the Wills-Harrison model leads not only to vanishing the d-band term in the internal energy but to vanishing the whole d-electron-depended part of the internal energy.