Abstract:
In this study, molecular dynamics fracture simulation of a brittle single layer graphene
sheet is performed to give us the parameters needed to perform phase field fracture modeling.
Molecular dynamics simulation encompasses the physical nature of the fracture
and is discrete while phase field is a continuum phenomenological method of performing
these simulations. By deriving parameters for phase field simulation through atomistic
simulation an attempt has been made to establish a link between different scale models
and to establish a correspondence in predicting crack path. Using the parameters
obtained through molecular dynamics accurate path prediction and branching of cracks
were observed through phase field modeling when compared to physics-based molecular
dynamics. The force at which fracture occurred was found to be comparable, despite stiffness
showing some difference between two models. The relation between the two models
can be established where the continuum model retains the essence of atomic details. This
would open up a path for multiscale simulations which are much more accurate and reliable.
