Abstract
Concentration dependencies of the Helmholtz free energy of mixing for liquid Fe-Co and Fe-Ni alloys are calculated near their melting temperatures in the framework of modified by us earlier the Wills-Harrison model at different values of the probability that not only diagonal couplings between d states in different atoms are possible in transition metal. It is found that an account of non-diagonal d-d couplings leads to an improvement of theoretical results for thermodynamic properties of liquid transition-metal binary alloys.
Highlights
The knowledge of physical-chemical properties of melts containing transition metals plays an important role for investigations of metallurgical processes and understanding the characteristics of produced steels and alloys
The WH model is based on the Harrison-Froyen [11] approximation which introduces some elements of the muffin-tin orbital theory [12] into transition-metal pseudopotential theory [13, 14], the rectangular model for density of d states [15] and the simple-metal pseudopotential theory which works in the framework of the nearly-free-electron (NFE) approximation [16]
Since the d-electron contribution to the potential energy, Ed, is non-pairwise in principle, the named above symmetry should be disturbed and non-diagonal d-d couplings may arise
Summary
The knowledge of physical-chemical properties of melts containing transition metals plays an important role for investigations of metallurgical processes and understanding the characteristics of produced steels and alloys. In works [10, 11] the diagonal matrix elements with respect to the magnet quantum number, m, between d states of neighboring atoms are taken into account only.
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