Atomistically informed crystal plasticity model for body-centered cubic iron

Abstract The glide of screw dislocations with non-planar dislocation cores dominates the plastic deformation behavior in body-centered cubic iron. This yields a strong strain rate and temperature dependence of the flow stress, the breakdown of Schmid’s law and a dependence of dislocation mobility on stress components that do not contribute to the mechanical driving force of dislocation glide. We developed a constitutive plasticity model that takes all these effects into account. The model is based on the crystal plasticity approach and parameterized by performing molecular statics calculations using a semi-empirical potential. The atomistic studies yield quantitative relations between local stress tensor components and the mobility of dislocations. Together with experimental stress–strain curves obtained for two different orientations of iron single crystals taken from the literature, the constitutive law is completely parameterized. The model is validated by comparing numerical single crystal tension tests for a third orientation to the equivalent experimental data from the literature. We also provide results for the temperature and strain rate dependence of the new atomistically informed constitutive model.