Statistical structural and dynamic heterogeneity as signature of glass transition

Glass transition is a ubiquitous phenomenon in nature yet it remains highly elusive. The puzzle is that there lacks intuitive rationalization for the dynamic arrest upon liquid-to-glass transition and a structural rationale is highly anticipated. Here I introduce two parameters based on the Shannon Information Entropy concept which can be served as intuitive signatures of glass transition. The first one is the Shannon entropy on structures, which characterize the diversity of atomic-level structures that undergoes a striking variation across the glass transition, and explains the change found in the excess configurational entropy. The other dynamic Shannon entropy is associated with the variation in the activation barriers to local structural excitations on the underlying potential energy landscape. It is also found to change dramatically at the glass-to-liquid transition and therefore can be treated as another signature of the glass transition. The two parameters can be evaluated based on the recent advanced atomistic simulations techniques, which moves a minor step towards the eventual understanding of physics of glass transition.