Thermodynamic calculation and interatomic potential to predict the favored composition region for the Cu–Zr–Al metallic glass formation

摘要: For the Cu–Zr–Al system, glass forming compositions were firstly calculated based on extended Miedema's model, suggesting that amorphous phase could be thermodynamically favored over a large composition region. An n-body potential was then constructed under smoothed and long-range second-moment-approximation of tight-binding formulism. Applying potential, molecular dynamics simulations conducted using solid solution models to compare relative stability crystalline versus its disordered counterpart. Simulations reveal physical origin metallic formation is lattice collapsing while solute concentration exceeding critical value, thus predicting hexagonal region, within which ternary energetically favored. The predicted region defined as quantitative glass-forming-ability or glass-forming-region system.