Distinguishable-particle glassy crystal: The simplest molecular model of glass

Abstract

The nature of glassy dynamics and the glass transition is a long-standing problem under active debate. In the presence of a structural disorder widely believed to be an essential characteristic of structural glass, identifying and understanding key dynamical behaviors are very challenging. In this work, we demonstrate that an energetic disorder, which usually results from a structural disorder, is instead a more essential feature of glass. In particular, we develop a distinguishable-particle glassy crystal, in which particles are ordered in a face-centered cubic lattice and follow particle-dependent random interactions, leading to an energetic disorder in the particle configuration space. Molecular dynamics simulations in the presence of vacancy-induced particle diffusion show typical glassy behaviors. A unique feature of this molecular model is the knowledge of the complete set of inherent structures with easily calculable free energies, implying a well-understood potential energy landscape.