Frontiers in the Simulation of Dislocations

Dislocations play a vital role in the mechanical behavior of crystalline materials during deformation. To capture dislocation phenomena across all relevant scales, a multiscale modeling framework of plasticity has emerged, with the goal of reaching a quantitative understanding of microstructure–property relations, for instance, to predict the strength and toughness of metals and alloys for engineering applications. This review describes the state of the art of the major dislocation modeling techniques, and then discusses how recent progress can be leveraged to advance the frontiers in simulations of dislocations. The frontiers of dislocation modeling include opportunities to establish quantitative connections between the scales, validate models against experiments, and use data science methods (e.g., machine learning) to gain an understanding of and enhance the current predictive capabilities.

Discrete dislocation modeling of stress corrosion cracking in an iron

Material strengthening and embrittlement are controlled by interactions between dislocations and hydrogen that alter the observed deformation mechanisms. In this work, we used an energetics approach to differentiate two fundamental stress corrosion mechanisms in iron, namely, hydrogen-enhanced localized plasticity and hydrogen-enhanced decohesion. Considering the small-scale yielding condition, we use a discrete dislocation framework with line dislocations to simulate the crack-tip plastic behavior. The crack growth was modeled using the change in surface energies (cohesive zone laws) due to hydrogen segregation. The changes in the surface energies as a function of hydrogen concentration are computed using atomistic simulations. Results indicate that, when hydrogen concentrations are low, crack growth occurs by alternating mechanisms of cleavage and slip. However, as the hydrogen concentrations increased above some critical value, the crack grows predominately by the cleavage-based decohesion process.