We present the formulation of a phase-field model -- i.e., a model with regularized interfaces that do not require explicit numerical tracking -- that allows for easy and transparent prescription of complex interface kinetics and nucleation. The key ingredients are a re-parametrization of the energy density to clearly separate nucleation from kinetics; and an evolution law that comes from a conservation statement for interfaces. This enables clear prescription of nucleation through the source term of the conservation law and of kinetics through an interfacial velocity field. A formal limit of the kinetic driving force recovers the classical continuum sharp-interface driving force, providing confidence in both the re-parametrized energy and the evolution statement. We present a number of numerical calculations in one and two dimensions to characterize and demonstrate the formulation.

]]>We perform atomistic simulations of dislocation nucleation in defect free crystals in 2 and 3 dimensions during indentation with circular (2D) or spherical (3D) indenters. The kinematic structure of the theory of Field Dislocation Mechanics (FDM) is shown to allow the identification of a local feature of the atomistic velocity field in these simulations as indicative of dislocation nucleation. It predicts the precise location of the incipient spatially distributed dislocation field, as shown for the cases of the Embedded Atom Method potential for Al and the Lennard–Jones pair potential. We demonstrate the accuracy of this analysis for two crystallographic orientations in 2D and one in 3D. Apart from the accuracy in predicting the location of dislocation nucleation, the FDM based analysis also demonstrates superior performance than existing nucleation criteria in not persisting in time beyond the nucleation event, as well as differentiating between phase boundary/shear band and dislocation nucleation. Our analysis is meant to facilitate the modeling of dislocation nucleation in coarser-than-atomistic scale models of the mechanics of materials.

]]>We present a dynamics of the defect fields, motivating the choice physically and geometrically. This dynamics is shown to satisfy the constraints, in this case quite restrictive, imposed by material-frame indifference. The phenomenon of permeation appears as a natural consequence of our kinematic approach. We outline the specialization of the theory to specific material classes such as nematics, cholesterics, smectics and liquid crystal elastomers. We use our approach to derive new, non-singular, finite-energy planar solutions for a family of axial wedge disclinations.

]]>Numerical solutions of a one-dimensional model of screw dislocation walls (twist boundaries) are explored. The model is an exact reduction of the three-dimensional system of partial differential equations of Field Dislocation Mechanics. It shares features of both Ginzburg–Landau (GL)-type gradient flow equations and hyperbolic conservation laws, but is qualitatively different from both. We demonstrate such similarities and differences in an effort to understand the equation through simulation. A primary result is the existence of spatially non-periodic, extremely slowly evolving (quasi-equilibrium) cell-wall dislocation microstructures practically indistinguishable from equilibria, which however cannot be solutions to the equilibrium equations of the model, a feature shared with certain types of GL equations. However, we show that the class of quasi-equilibria comprising a spatially non-periodic microstructure consisting of fronts is larger than that of the GL equations associated with the energy of the model. In addition, under applied strain-controlled loading, a single dislocation wall is shown to be capable of moving as a localized entity, as expected in a physical model of dislocation dynamics, in contrast to the associated GL equations. The collective evolution of the quasi-equilibrium cell-wall microstructure exhibits a yielding-type behavior as bulk plasticity ensues, and the effective stress–strain response under loading is found to be rate-dependent. The numerical scheme employed is non-conventional, since wave-type behavior has to be accounted for, and interesting features of two different schemes are discussed. Interestingly, a stable scheme conjectured by us to produce a non-physical result in the present context nevertheless suggests a modified continuum model that appears to incorporate apparent intermittency.

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