Mechanisms of metastable states in CuZr systems with glass-like structures

The local structural inhomogeneity of glasses, as evidenced from broad bond-length distributions (BLDs), has been widely observed. However, the relationship between this particular structural feature and metastable states of glassy solids is poorly understood. It is important to understand the main problems of glassy solids, such as the plastic deformation mechanisms and glass-forming ability. The former is related to β-relaxation, the relaxation of a system from a subbasin to another in the potential energy landscape (PEL). The latter represents the stability of a metastable state in the PEL. Here, we explain the main reason why CuZr systems with glass-like structures exist in metastable states: a large strain energy. The calculation results obtained in this study indicate that a system with broad BLD has a large strain energy because of the nonlinear and asymmetric strain energy of bonds. Unstable polyhedra have larger volumes and more short and long bonds than stable polyhedra, which are most prone to form deformation units. The driving force for pure metal crystallization was also elucidated to be the decrease in strain energy. The results obtained in this study, which are verified by a series of calculations as well as molecular dynamics simulations, indicate the presence of metastable states in amorphous materials and elucidate the mechanisms of plastic deformation and the driving force for crystallization without chemical bonding.