Glass polyamorphism in gallium: Two amorphous solid states and their transformation on the potential energy landscape

摘要

Using the potential energy landscape (PEL) formalism and molecular dynamics simulations, we investigate a phase transformation between two amorphous solid states of gallium, namely, a low-density amorphous solid (LDA) and a high-density amorphous solid (HDA), and compare with its equilibrium counterpart, the liquid-liquid phase transition (LLPT). It is found that on the PEL, the signatures of the out-of-equilibrium LDA-HDA transition are reminiscent of those of the equilibrium LLPT in terms of pressure, inherent structure pressure, inherent structure energy, and shape function, indicating that the LDA-HDA transformation is a first-order-like transition. However, differences are also found between the out-of-equilibrium phase transition and the equilibrium one, for example, the path from LDA to HDA on the PEL cannot be accessed by the path from LDL to HDL. Our results also suggest that the signatures of the out-of-equilibrium transition in gallium are rather general features of systems with an accessible LLPT-not only systems with pairwise interactions but also those with many-body interactions. This finding is of crucial importance for obtaining a deeper understanding of the nature of transitions in the polyamorphic family.