Addendum to “Unstable crack motion is predictable” [2005. JMPS 53, 1071]

Using a scaling relationship discussed in an earlier paper [Abraham, F. F., 2005. Unstable crack motion is predictable. J. Mech. Phys. Solids 53, 1071-1075], we find that the steady-state speed of a unidirectional crack moving in a hyperelastic solid equals the crack speed in a linear solid with our “effective spring constant”.     

Atomistic simulation of free transverse vibration of graphene,hexagonal SiC,and BN nanosheets

Free transverse vibration of monolayer graphene, boron nitride (BN), and silicon carbide (SiC) sheets is inves-tigated by using molecular dynamics finite element method. Eigenfrequencies and eigenmodes of these three sheets in rectangular shape are studied with different aspect ratios with respect to various boundary conditions. It is found that aspect ratios and boundary conditions affect in a similar way on nat-ural frequencies of graphene, BN, and SiC sheets. Natural frequencies in all modes decrease with an increase of the sheet's size. Graphene exhibits the highest natural frequen-cies, and SiC sheet possesses the lowest ones. Missing atoms have minor effects on natural frequencies in this study.     

Evolution of the E structural unit during uniaxial and constrained tensile deformation

Molecular dynamics simulations are used to study the mechanisms by which Shockley partial dislocations are nucleated from 1 1 0 copper grain boundaries which contain the E structural unit. Simulations in this work indicate that the natural conformation of the interface porosity with respect to the primary dislocation slip systems is responsible for the easy emission of Shockley partial dislocations during a tensile deformation. Furthermore, it is found that tensile stresses parallel to the interface plane can diminish the severity of the E structural unit on the dislocation nucleation process.     

An improved atomistic simulation based mixed-mode cohesive zone law considering non-planar crack growth

A novel and improved atomistic simulation based cohesive zone law characterizing interfacial debonding is developed which explicitly accounts for the non-planarity of the crack propagation. Group of atoms in the simulation constituting cohesive zones which are used to obtain local stress and crack opening displacement data are determined dynamically during the non-planar crack growth as they cannot be determined apriori. The methodology is used to study the debonding of Σ5 (2 1 0)/[0 0 1] symmetric tilt grain boundary interface in a Cu bicrystal under several mixed mode loading conditions. Simulations show that such bicrystalline specimen exhibits three types of energy dissipative mechanisms – shear coupled GB migration (SCM) away from the crack-tips, change in spacial orientation of GB structural units rendering highly disordered grain boundary near the crack tips and brittle intergranular fracture. Which combination of these three deformation mechanism will be active influencing the degree of non-planarity of the crack propagation at various stages of loading depends on the loading mode-mixity. As the ratio of shear component of the loading parallel to the GB plane and normal to the tilt axis with respect to the normal loading increases (thereby increasing the mode-mixity), overall strain-to-failure also increases and SCM tends to become the dominant deformation mechanism. Through this framework, analytical functional forms and parameters describing cohesive laws for both normal and shear traction as a function of the mode-mixity of the loading and crack opening displacement are predicted.     

Nonequilibrium molecular dynamics for bulk materials and nanostructures

We describe a method of constructing exact solutions of the equations of molecular dynamics in non-equilibrium settings. These solutions correspond to some viscometric flows, and to certain analogs of viscometric flows for fibers and membranes that have one or more dimensions of atomic scale. This work generalizes the method of objective molecular dynamics (OMD) (Dumitric? and James, 2007). It allows us to calculate viscometric properties from a molecular-level simulation in the absence of a constitutive equation, and to relate viscometric properties directly to molecular properties. The form of the solutions is partly independent of the form of the force laws between atoms, and therefore these solutions have implications for coarse-grained theories. We show that there is an exact reduction of the Boltzmann equation corresponding to one family of OMD solutions. This reduction includes most known exact solutions of the equations of the moments for special kinds of molecules and gives the form of the molecular density function corresponding to such flows. This and other consequences leads us to propose an addition to the principle of material frame indifference, a cornerstone of nonlinear continuum mechanics. The method is applied to the failure of carbon nanotubes at an imposed strain rate, using the Tersoff potential for carbon. A large set of simulations with various strain rates, initial conditions and two choices of fundamental domain (unit cell) give the following unexpected results: Stone-Wales defects play no role in the failure (though Stone-Wales partials are sometimes seen just prior to failure), a variety of failure mechanisms is observed, and most simulations give a strain at failure of 15-20%, except those done with initial temperature above about 1200 K and at the lower strain rates. The latter have a strain at failure of 1-2%.     

Discrete dislocation simulations of the development of a continuum plastic zone ahead of a stationary Mode III crack

We present results from discrete dislocation simulations showing the development of the plastic zone in front of a Mode III crack under constant load. We find that the equilibrated zone is circular, in agreement with continuum mechanics predictions of the elastic-perfectly plastic Mode III crack. The size of the equilibrated zone scales as the square of the applied load (K_III), also in agreement with the continuum results. The zone approaches saturation exponentially, with a time that scales as K_III²/σ_p³, where σ_p is the Peierls stress. These results delineate conditions under which the classical, continuum predictions of elastic-plastic fracture mechanics are applicable.