Molecular dynamics based study and characterization of deformation mechanisms near a crack in a crystalline material

Modeling crack propagation in crystalline materials is a challenging enterprise due to complexities induced by the interaction of the crack with various deformation mechanisms such as dislocation, micro twin, stacking faults etc.. As a first step toward the development of physics-based models of deformation in the presence of a crack, this paper proposes a comprehensive approach based on molecular dynamics simulations of a crystalline material with an embedded crack. The MD-based framework invokes a sequence of four tasks to accomplish the overall goal, viz. (i) MD simulation, (ii) characterization of atomic-level crack and deformation mechanisms, (iii) quantification of atomic-level deformation mechanisms and crack, and (iv) response analysis. Effective characterization methods like CNA, DXA and deformation gradient analysis followed by quantification are able to delineate the crack length/opening, dislocation structure and microtwins at a high resolution. Interactions of the crack with the dislocation networks and microtwins under mode I loading conditions are investigated for different lattice orientations. Crystal orientation has significant effect on the mechanisms activation and evolution. An important study is made through partitioning of the total energy into recoverable elastic energy, defect energy and inelastic dissipation, and correlating them with deformation characteristics such as dislocation density and twin volume fraction. Finally, a simple mechanistic model of deformation is developed, which associates dislocation density evolution with the stress–strain response in a crystalline material in the presence of a crack. Results show good quantitative agreement of material softening and hardening behavior with direct MD simulation results. The model can be further used to estimate the range of strain-rates that may be applied for physically meaningful MD simulations.