title: Crumpling deformation regimes of monolayer graphene on substrate: a molecular mechanics study.
abstract: Experiments and simulations demonstrating reversible and repeatable crumpling of graphene warrant a detailed understanding of the underlying mechanisms of graphene crumple formation, especially for design of tailored nanostructures. To systematically study the formation of crumples in graphene, we use a simple molecular dynamics model, and perform a series of simulations to characterize the finite number of deformation regimes of graphene on substrate after compression. We formulate a quantitative measure of predicting these deformations based on observed results of the simulations and distinguish graphene crumpling considered in this study from others. In our study, graphene is placed on a model substrate while controlling and varying the interfacial energy between graphene and substrate and the substrate roughness through a set of particles embedded in the substrate. We find that a critical value of interfacial adhesion energy marks a transition point that separates two deformation regimes of graphene on substrate under uniaxial compression. The interface between graphene and substrate plays a major role in the formation of crumples, and we show that the choice of substrate can help in designing desired topologies in graphene.
authors.affiliation: Laboratory for Atomistic and Molecular Mechanics, Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, 77 Mass. Ave. Room 1-290, Cambridge, MA, 02139, USA.
authors.forename: Talal
authors.initials: T
authors.lastname: Al-Mulla
authors.forename: Zhao
authors.initials: Z
authors.lastname: Qin
authors.forename: Markus J
authors.initials: MJ
authors.lastname: Buehler
mesh_terms: D006108:Graphite / Q000737:chemistry*; D008422:Materials Testing; D056004:Molecular Dynamics Simulation; D049329:Nanostructures / Q000737:chemistry*; D036103:Nanotechnology; D013499:Surface Properties
chemical_list: D006108:Graphite