First principle applications to investigate the thermodynamic of mixing and transport phenomena for Al1−xAu _<i>x</i> binary liquid alloy

This work reports on a theoretical investigation for the thermodynamic of mixing and transport phenomena of Al[Formula: see text]Au x liquid binary alloys. The thermodynamics of mixing encompasses the energy of mixing ([Formula: see text]), enthalpy of mixing ([Formula: see text]) and entropy of mixing ([Formula: see text]). First principle, microscopic theory based on the perturbation approach, and statistical mechanics have been applied for the evaluation of thermodynamics of mixing features. Here, the electron–ion and ion–ion effective interactions are described by a local pseudopotential. The partial pair potential and the pair correlation function are two main ingredients for the estimation of these mixing features evaluated from the local pseudopotential. Furthermore, the transport phenomena includes the atomic transport and electronic transport for Al[Formula: see text]Au x liquid systems. The attributes of atomic transport are examined using the Rice–Allnatt (R-A) theory for the shear viscosity ([Formula: see text]) and the diffusion coefficient (D). On the other hand, extended Ziman’s formula has been employed to calculate the electronic transport, namely electrical resistivity ([Formula: see text]) for the concerned system. Transport properties are estimated using the same ingredients as those used for calculating the thermodynamics of mixing, which include two fixed parameters: the core radius ([Formula: see text]) and the softness parameters (a), both of which remain unchanged across the entire range of liquid system concentrations. This combination of estimation illustrates the novelty and self-consistent procedure for this study and is reliable for the present framework. The results of our calculations for the thermodynamics of mixing and the viscosity, however, agree well with the available experimental data. The trends were found satisfactory for the case of the diffusion coefficient and electrical resistivity.