Nithin Mathew

Effect of defects on the intrinsic strength and stiffness of graphene

It is important from a fundamental standpoint and for practical applications to understand how the mechanical properties of graphene are influenced by defects. Here we report that the two-dimensional elastic modulus of graphene is maintained even at a high density of sp(3)-type defects. Moreover, the breaking strength of defective graphene is only ~14% smaller than its pristine counterpart in the sp(3)-defect regime. By contrast, we report a significant drop in the mechanical properties of graphene in the vacancy-defect regime. We also provide a mapping between the Raman spectra of defective graphene and its mechanical properties. This provides a simple, yet non-destructive methodology to identify graphene samples that are still mechanically functional. By establishing a relationship between the type and density of defects and the mechanical properties of graphene, this work provides important basic information for the rational design of composites and other systems utilizing the high modulus and strength of graphene.

Peierls Stress of Dislocations in Molecular Crystal Cyclotrimethylene Trinitramine

Dislocation mediated plasticity in the α phase of the energetic molecular crystal cyclotrimethylene trinitramine (RDX) was investigated using a combination of atomistic simulations and the Peierls-Nabarro (PN) model. A detailed investigation of core structures and dislocation Peierls stress was conducted using athermal atomistic simulations at atmospheric pressure to determine the active slip systems. Generalized stacking fault energy surfaces calculated using atomistic simulations were used in the PN model to also estimate the critical shear stress for dislocation motion. The primary slip plane is found to be (010) in agreement with experimental observations, with the (010)[100] slip systems having the lowest Peierls stress. In addition, atomistic simulations predict the (021)[01[overline]2], (021)[100], (011)[100], (001)[100], and (001)[010] slip systems to have Peierls stress values small enough to allow plastic activity. However, there are less than five independent slip systems in this material in all situations. The ranking of slip systems based on the Peierls stress values is provided, and implications are discussed in relation to experimental data from nanoindentation and shock-induced plastic deformation.

A Concurrent Multiscale Method for Coupling Atomistic and Continuum Models at Finite Temperatures

A concurrent multi-scale modeling method for finite temperature simulation of solids is introduced. The objective is to represent far from equilibrium phenomena using an atomistic model and near equilibrium phenomena using a continuum model, the domain being partitioned in discrete and continuum regions, respectively. An interface sub-domain is defined between the two regions to provide proper coupling between the discrete and continuum models. While in the discrete region the thermal and mechanical processes are intrinsically coupled, in the continuum region they are treated separately. The interface region partitions the energy transferred from the discrete to the continuum into mechanical and thermal components by splitting the phonon spectrum into “low” and “high” frequency ranges. This is achieved by using the generalized Langevin equation as the equation of motion for atoms in the interface region. The threshold frequency is selected such to minimize energy transfer between the mechanical and thermal components. Mechanical coupling is performed by requiring the continuum degrees of freedom (nodes) to follow the averaged motion of the atoms. Thermal coupling is ensured by imposing a flux input to the atomistic region and using a temperature boundary condition for continuum. This makes possible a thermodynamically consistent, bi-directional coupling of the two models.