Atomistic theory for predicting the binary metallic glass formation

In the present review article, firstly, the experimental observations of the binary metallic glass formation by various glass-producing techniques are briefly summarized. Secondly, a detailed discussion is presented concerning the concepts of the glass-forming ability and glass-forming range (GFA/GFR) of a binary metal system. Meanwhile, some of the proposed empirical criteria or rules for predicting the binary metallic glass formation are discussed and compared with the experimental observations. Thirdly, it is proposed to take the interatomic potential of a binary metal system as the starting base to develop an atomistic theory capable of predicting the binary metallic glass formation. Accordingly, eight binary metal systems are selected as representatives to cover the various structural combinations as well as various thermodynamic characteristics. The n-body potentials of eight representative systems are then constructed with the aid of ab initio calculations. Applying the constructed and proven realistic n-body potentials, a series of molecular dynamics simulations are carried out. In the simulations, solid solution models are employed to compare the relative stability of the solid solution versus its competing disordered counterpart (i.e. the amorphous or metallic glass phase) as a function of the solute concentration. Finally, based on the realistic interatomic potentials, molecular dynamics simulations not only reveal the physical origin of the binary metallic glass formation, but also quantitatively determine, for each system, an alloy composition range, within which the disordered state is energetically favored, thus leading to establish the atomistic theory capable of predicting the GFR, i.e. the quantitative GFA, of the binary metal systems.