Gibbs Ensembe Monte Carlo Simulation of Phase Coexistence Involving Solids Using Periodic Retiling

The determination of solid phase boundaries has long been a difficult task for simulation studies. Advanced methods typically employ difficult thermodynamic paths and long computational times to reach accurate equilibrium data. In this presentation we share our developments towards a new Monte Carlo algorithm that permits evaluation of phase coexistence properties involving solids. Called “Periodic Retiling,” our technique allows for maintenance of solid phase order while particles are inserted and deleted from the phase. This is accomplished by altering the periodic boundaries but maintaining a standard minimum image convention. The complicated nature of the move is handled in the acceptance criteria through the maintenance of detailed balance. To prove the efficacy of the method the complete phase diagram, including solid-vapor and solid-liquid phase equilibria, of the Lennard-Jones fluid is reproduced and compared with literature values. When compared with more traditional methods of obtaining solid phase equilibria the Periodic Retiling method shows a remarkable decrease in computational effort and time.