Study of Energy of Formation for FexNi1-x Liquid Binary Alloys

In this present study we have systematically calculated the free energy of formation for FexNi1-x binary alloys at a thermodynamic state T = 1920 K. A microscopic theory bases on first order perturbation theory along with a reference hard sphere liquid has been applied. The interionic interaction is described by Bretonnet-Silbert local pseudopotential that capable of takes into account the s-d hybridization in electro-ion interaction in transition metals. The effective hard sphere diameters have been determined using linearized Weeks-Chandler-Andersen (LWCA) perturbation theory and the partial structure calculated in line with Ashcroft and Langreths original work. The calculated theoretical value and available experimental data for free energy of formation are in agreement quite satisfactorily.

A density functional theory of one- and two-layer freezing in a confined colloid system

We report an analysis of the change in character of the fluid-to-solid transition in a quasi-two-dimensional hard-sphere colloid system as the confining wall separation changes from one to two hard-sphere diameters. Our analysis is based on a study of the bifurcation of solutions of the integral equation for the singlet density, using both direct and pair correlation function representations. Two approximations used in previous bifurcation analyses of freezing are improved in the work reported in this paper. The results of the analysis correctly predict the qualitative change in freezing as a function of the confining wall separation and density, specifically the change from a fluid-to-one-layer hexagonal solid transition to a fluid-to-two-layer square solid transition at a wall separation of 1.6 hard-sphere diameters. The numerical predictions of the theory are in semi-quantitative agreement with simulation data for the density dependence of the liquid–solid transition line for wall separations up to 1.6 hard-sphere diameters.

EFFECTIVE HARD-SPHERE DIAMETERS IN SIMPLE CLASSICAL FLUIDS AND APPLICATIONS TO DOUBLE YUKAWA POTENTIAL

We present an accurate method to determine the effective hard-sphere diameters for systems interacting via an arbitrary continuous potential within the Gibbs–Bogoliaubov variational approach. As a specific application we consider the double Yukawa (DY) model potential with potential parameters fitted such that they reproduce the Lennard–Jones potential. To assess the accuracy of the theory, we give a direct comparison of the thermodynamic properties with simulation results and with experimental data for Argon. Also, comparisons with previous models are made.