Transition to Plasticity in Continuum‐Atomistic Modelling

Continuum‐atomistic modeling denotes a mixed approach combining the usual framework of continuum mechanics with atomistic features like e.g. interaction potentials. Thereby, the kinematics are typically characterized by the so called Cauchy‐Born rule representing atomic distance vectors in the spatial configuration as an affine mapping of the atomic distance vectors in the material configuration in terms of the local deformation gradient. The application of the Cauchy‐Born rule requires sufficiently homogeneous deformations of the underlying crystal. The model is no more valid if the deformation becomes inhomogeneous. By virtue of the Cauchy‐Born hypothesis, a localization criterion has been derived in terms of the loss of infinitesimal rank‐1 convexity of the strain energy density. According to this criterion, a numerical yield condition has been computed for two different interatomic energy functions. Therewith, the range of the Cauchy‐Born rule validity has been defined, since the strain energy density remains quasiconvex only within the computed yield surface. To provide a possibility to continue the simulation of material response after the loss of quasiconvexity, a relaxation procedure proposed by Tadmor et al. [1] leading necessarily to the development of microstructures has been used. Alternatively to the above mentioned criterion, a stability criterion has been applied to detect the critical deformation. For the study in the postcritical region, the path‐change procedure proposed by Wagner and Wriggers [2] has been adapted for the continuum‐atomistics and modified.