Crystallographic and Geometric Factors in the Shear Development in <001> FCC Single Crystals: Molecular Dynamics Simulation and Experimental Study

Abstract

An approach to the study of the mechanisms of shear deformation in the bulk of face centered cubic (FCC) single crystals based on molecular dynamics simulation is proposed. Similar shear patterns obtained experimentally, and in simulations, allow consideration of the effect of crystallographic and geometric factors on deformation mechanisms. Deformation of <001> single-crystal samples in the form of tetragonal prisms with {110} and {100} lateral faces and different height-to-width ratios was studied. The simulation showed that the sample vertices are the preferential sites for shear initiation. It was found that the formation of deformation domains and interaction of shear planes are caused by the geometry of shear planes in the bulk of the single crystal, i.e., by their location in relation to basic stress concentrators and by their orientations relative to the lateral faces. The deformation patterns obtained in the simulations were in good agreement with those observed in the experiments. The fractions of sliding dislocations and dislocation barriers were determined for different materials, taking into account the crystallographic and geometric factors.