N. E. Dubinin
ABSTRACT
The Helmholtz free energy of mixing for the liquid equiatomic Co–Ni alloy is calculated near its melting temperature in the framework of the modified Wills–Harrison model (Dubinin N.E, J. Phys.: Conf. Series, 2012, 338, 012004) at different values of the probability that not only diagonal couplings between d states of neighboring 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.
KEYWORDS: Wills–Harrison approach, d–d coupling, variational method, liquid transition-metal alloy, Helmholtz free energy of mixing.