Single crystal yield criterion for chromium based on atomistic studies of isolated 1/2[111] screw dislocations

Abstract Using the recently developed Bond Order Potential for Cr, we investigate the mobility of isolated 1/2[111] screw dislocations under stress at 0 K. These studies provide the dependence of the critical resolved shear stress (i.e., the Peierls stress) on the orientation of the maximum resolved shear stress plane and on the shear stress perpendicular to the slip direction. Similar studies are made for loading in tension and compression to show that the onset of yielding in Cr single crystals can be described using a combination of the shear stresses parallel and perpendicular to the slip direction. Based on these results, we develop a single crystal yield criterion for Cr that includes all non-Schmid contributions to the Peierls stress. This criterion is used to predict the shape of the yield surface and compare it with the regular Tresca's hexagon arising from the Schmid law. For all directions of uniaxial load, the criterion is used to quantify the character and magnitude of the tension-compression asymmetry.