Third M.I.T. Conference on Computational Fluid and Solid Mechanics June 14–17, 2005  

Simulations of alternative phases of space-filling graphene crystals under mechanical loads

Peter W. Chung*
US Army Research Laboratory, AMSRL-CI-HC, Aberdeen Proving Ground MD 21005, USA

  Full Text
Quantum-level density functional simulations of planar graphene subjected to mechanical strains are found to develop monoclinic or nearly-orthorhombic crystal structures through second-order phase transitions. They are achieved through a bond rotation similar in part to the Stone-Wales transformation. The key result is the observation of the rotation in even the smallest primitive cell, which connects to the transformation through the space-filling crystal concept. Contrary to earlier observations of phase change in graphene, the deformations needed to obtain the configurations exhibit both kinetic and thermodynamic features.

Keywords:  Solid-solid phase change; graphene crystals; Stone-Wales transformation; Materials simulation

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