Concurrent Hybrid Simulation of Fracture Dynamics of Suspended Graphene at Finite Temperatures

抄録

  We propose the concurrent, hybrid molecular dynamics (MD) and coarse-grained particle (CGP) method for the simulation of problems such as crack growth in which nonlinear and atomistic phenomena occur at a certain confined region while linear elastic field spreads over the surrounding region of material and affects significantly the confined region. In the hybrid method, the MD is applied to the confined region and the CGP is applied to surrounding region. Extra atoms and particles are placed beyond the interface of the MD and CGP regions to connect the two regions with out artificial forces and artificial reflection based on the Langevin equation. The present method allows us the simulation at finite temperatures by adding thermal fluctuation to the total system. We performed the simulation of fracture of a suspended graphene sheet by indentation using the present hybrid method. The results obtained by the present hybrid method agree well with those by the fully atomistic simulation even at high temperatures.