On the Atomistic Simulation of Plastic Deformation and Fracture in Crystals

Tensile stretching of a two-dimensional model crystal was computationally studied using molecular statics simulations. Attention was directed to the atomistics of defect activities throughout the deformation history. It is shown that the incorporation of an initial point defect is able to trigger dislocation slip in a repetitive and controlled manner. The initial defect is also seen to have potential bearing on the formation of voiding damage that leads to ductile fracture of the crystal. Implications to the nanoscale mechanical behavior and its modeling are discussed.