Computer simulations of vibrations induced by the stretching of polycrystalline graphene

Abstract

Computer simulations are used to generate realistic sample con?gurations of crystalline and polycrystalline graphene. This is done using an empirical potential, and structural evolution via bond transposition moves. In particular, the project focuses on effcient simulation techniques, such as the FIRE algorithm for energy minimization, parallelization, and further algorithmic improvements. With these improvements we studied the discontinuous evolution of the structure of stretching polycrystalline graphene: occasionally a small increase in stretching force induces an avalanche-like displacement. We experimented with techniques to study this behavior which could enable new ways of studying polycrystalline quasi-two-dimensional materials.