A Theoretical and Computational Study of Structure-Property Relationship in Five Binary Liquid Alloys

A theoretical model is proposed in this work for the evaluation of composition-dependent thermophysical properties such as the isothermal compressibility, velocity of sound and Debye temperature of liquid binary alloys. Using a square-well (SW) model potential function under mean spherical model approximation, the composition-dependent atomic-level structural functions of Al1-xCux, Ag1-xCux, Au1-xCux, Ag1-xAlx, and Au1-xAgx alloys have been determined and compared with available experimental data. An extensive computation was done to calculate the composition-dependent isothermal compressibility through the structure factor in the long wavelength limit (k -> 0), and then we employed this data to investigate the velocity of sound in the considered melts. This yields the fundamental maximum frequency with which the constituent particles are vibrating in the melts and is used to determine the composition-dependent Debye temperature, Theta D. The computed Debye temperature of considered melts using the Square-well potential function is found to be in satisfactory agreement with the available DFT and MD simulation results. An extensive theoretical and computational calculation is performed, using square well potential function under MSMA, to study various thermophysical properties of five industrially important liquid binary alloys through their microscopic structural functions. The theoretically formulated and analyzed results show very good agreement with other data obtained through DFT and MD simulation techniques which demonstrate the validity of the present method. image