Interatomic potential to predict the favored and optimized compositions for ternary Cu-Zr-Hf metallic glasses

摘要: Under the framework of smoothed and long range second-moment approximation tight-binding, a realistic interatomic potential was first constructed for Cu-Zr-Hf ternary metal system. Applying potential, Monte Carlo simulations were carried out to compare relative stability crystalline solid solution versus its disordered counterpart over entire composition triangle system (as function alloy composition). Simulations not only reveal that origin metallic glass formation but also determine, in triangle, quadrilateral region, within which is energetically favored. It proposed define energy differences between solutions states as driving force amorphization corresponding calculations pinpoint an optimized locating at Cu55Zr10Hf35, around reaches maximum, suggesting ...