Multiscale modeling of plastic deformation of molybdenum and tungsten: II. Yield criterion for single crystals based on atomistic studies of glide of 1/2⟨111⟩ screw dislocations

Based on the atomistic studies presented in Part 1, we develop analytical yield criteria for single crystals that capture the effect of shear stresses other than the Schmid stress (non-glide stresses) on the shear stress needed for dislocation glide (Peierls stress). These yield criteria characterize a non-associated plastic flow that originates owing to the complex response of 1/2 < 111 > screw dislocations to an applied stress tensor. Employing these criteria, we identify the operative slip systems for tensile/compressive loading along various axes within the standard stereographic triangle and determine the ensuing tension-compression asymmetry. This result is in an excellent qualitative agreement with available experimental data. Moreover, using the constructed yield criteria within the Taylor homogenization procedure, we demonstrate that effects associated with non-planar cores of screw dislocations persist in random polycrystals. This affects significantly critical phenomena such as shear localization, which is demonstrated by analyzing the cavitation in a ductile plastic solid. Published by Elsevier Ltd on behalf of Acta Materialia Inc.