Theoretical evaluation of structural and various associated properties of Al–Si melts

Abstract

Extensive theoretical and computational investigations have been performed using hard sphere mixture with square well attractive tail as a perturbation in binary Al–Si melts. Thus the partial and total radial distribution functions, structure factors and associated derived properties have been calculated and compared with the available experimental values. There is an excellent agreement between theoretical and experimental results. Further, well known Bhatia Thornton correlation functions and in specific the concentration–concentration correlation functions at various compositions of the alloy in the entire momentum space with special emphasis on the values at long wavelength limit have been computed, which are incorporated in the evaluation of the chemical short range order parameter to comprehend the compound formation tendencies in binary melts. The self and mutual diffusion coefficients have been calculated at different atomic percent of Si in Al–Si alloys. The activation energy of pure components is computed from the temperature derivatives of their diffusion coefficients by incorporating the temperature derivative of the correlation functions.