Correlation between structures and atomic transport properties of compound forming liquid Cu-In alloys

Abstract

The Lebowitz solution of the Percus-Yevick hard-sphere mixture is invoked with the square-well potential function to determine Ashcroft-Langreth type three partial correlation functions in binary Cu-In liquid alloys. These computed partial correlation functions have been employed to generate Bhatia-Thornton fluctuations in the considered melts. Using these structural parameters we investigate the temperature and composition-dependent diffusion coefficients of considered melts. The computed values of concentration-concentration fluctuations, in the long-wavelength limit, and the Warren-Cowley short-range order parameter, show the formation of chemical compounds between unlike atoms in the In-rich region of Cu-In melts. We find a very good agreement between theoretically formulated and computed data of with the corresponding experimental values. Computed results of and suggest that hetero coordination is favorable over homo coordination in the investigated melts. The validity of the Stokes-Einstein relation was observed over a wide range of temperatures and compositions in the investigated melts. Further, a new correlation between two body pair excess entropy and the Stoke-Einstein relation has been formulated for square-well binary liquid alloys. Surface tension and compressibility as a function of In composition have been computed through microscopic structural functions of the alloys. Computed surface tension and ratio of mutual to intrinsic diffusion (D m /D id ) are found comparable to available simulated data. The computed values of shear viscosity are in good agreement with the experimental data. Calculated results suggest that the combination of hard sphere potential with square-well tail under mean spherical model approximation is one of the good method for determining the structures and transport coefficients of compound forming binary liquid alloys.