Computer modeling of disordered molecular solids: Six-state model of glassy crystal cyanoadamantane

Abstract

A six-state pseudo-spin model has been proposed to understand the phase transition mechanism and kinetics of the cyanoadamantane glassy crystal. Implementation of this model has significantly improved ergodicity in computer simulations (Monte Carlo technique) of the system. In particular, an order–disorder phase transition from an orthorhombic to a cubic phase has been reproduced for the first time. It has been also shown that this transformation goes through metastable states.