Application of the modified embedded atom method to thermodynamic properties of Cu-based binary systems

Based on the modified embedded atom method (MEAM) potential, this study calculated the relationships of density, volume, and energy with temperature for elemental metals Al, Ti, Cu, Zr, and Ag, and accurately predicted their melting points, showing good agreement with experimental data. Furthermore, the thermodynamic properties of Cu–X (X = Al, Ag, Ti, Zr) systems, including mixing enthalpy, excess entropy, excess Gibbs free energy, and component activity, were predicted, revealing their variation with composition. The MEAM potential demonstrated high accuracy for low-melting-point liquid alloys such as Cu–Ag and Cu–Al, whereas larger errors occurred for high-melting-point systems like Cu–Ti and Cu–Zr. In metallurgical vacuum distillation, component activity is critical to impurity removal efficiency. The MEAM potential reliably captures thermodynamic interactions in low-melting-point Cu-based liquid alloys, providing theoretical support and process optimisation insights for separation and purification via vacuum distillation.