Structural Transition on Cooling of Plastic Adamantane: A Molecular-Dynamics Study

The new molecular-dynamics methods of Andersen and others have been used to study the structural phase transition that occurs in solid adamantane. While the transition between ordered and plastic-crystal phases is spontaneous on heating, cooling leads to metastable structures. The transition to the ordered phase can, however, be induced by extension to the complete molecular-dynamics sample of the short-range orientational correlations characteristic of the high-temperature phase.