Nanoindentation and incipient plasticity

This paper presents a large-scale atomic resolution simulation of nanoindentation into a thin aluminum film using the recently introduced quasicontinuum method. The purpose of the simulation was to study the initial stages of plastic deformation under the action of an indenter. Two different crystallographic orientations of the film and two different indenter geometries (a rectangular prism and a cylinder) were studied. We obtained both macroscopic load versus indentation depth curves, as well as microscopic quantities, such as the Peierls stress and density of geometrically necessary dislocations beneath the indenter. In addition, we obtain detailed information regarding the atomistic mechanisms responsible for the macroscopic curves. A strong dependence on geometry and orientation is observed. Two different microscopic mechanisms are observed to accommodate the applied loading: (i) nucleation and subsequent propagation into the bulk of edge dislocation dipoles and (ii) deformation twinning

Quasicontinuum simulation of fracture at the atomic scale

We study the problem of atomic scale fracture using the recently developed quasicontinuum method in which there is a systematic thinning of the atomic-level degrees of freedom in regions where they are not needed. Fracture is considered in two distinct settings. First, a study is made of cracks in single crystals, and second, we consider a crack advancing towards a grain boundary (GB) in its path. In the investigation of single crystal fracture, we evaluate the competition between simple cleavage and crack-tip dislocation emission. In addition, we examine the ability of analytic models to correctly predict fracture behaviour, and find that the existing analytical treatments are too restrictive in their treatment of nonlinearity near the crack tip. In the study of GB-crack interactions, we have found a number of interesting deformation mechanisms which attend the advance of the crack. These include the migration of the GB, the emission of dislocations from the GB, and deflection of the crack front along the GB itself. In each case, these mechanisms are rationalized on the basis of continuum mechanics arguments

The atomistic structure and energy of nascent dislocation loops

An harmonic lattice theory is used, in conjunction with Mura's theory of eigendistorsions, to study the structure and energetics of nascent dislocation loops in face-centred-cubic (FCC) crystals. An analytical expression for the activation energies of such loops is derived. The results obtained herein indicate that thermal activation of small dislocation loops is possible at high stress levels such as those found in the vicinity of a crack tip. The implications of these results in understanding phenomena such as the brittle-ductile transition are discussed

Nonsmooth Lagrangian mechanics and variational collision integrators

Variational techniques are used to analyze the problem of rigid-body dynamics with impacts. The theory of smooth Lagrangian mechanics is extended to a nonsmooth context appropriate for collisions, and it is shown in what sense the system is symplectic and satisfies a Noether-style momentum conservation theorem. Discretizations of this nonsmooth mechanics are developed by using the methodology of variational discrete mechanics. This leads to variational integrators which are symplectic-momentum preserving and are consistent with the jump conditions given in the continuous theory. Specific examples of these methods are tested numerically, and the long-time stable energy behavior typical of variational methods is demonstrated

Quasicontinuum Models of Interfacial Structure and Deformation

Microscopic models of the interaction between grain boundaries (GBs) and both dislocations and cracks are of importance in understanding the role of microstructure in altering the mechanical properties of a material. A recently developed mixed atomistic and continuum method is extended to examine the interaction between GBs, dislocations and cracks. These calculations elucidate plausible microscopic mechanisms for these defect interactions and allow for the quantitative evaluation of critical parameters such as the stress to nucleate a dislocation at a step on a GB and the force needed to induce GB migration.Comment: RevTex, 4 pages, 4 figure