Abstract
Predicting of the mechanical properties of a polycrystal requires knowledge of the behavior of its individual grains during deformation and their mutual influence on each other. The self-similarity of deformation processes at different scales in crystalline solids allows using of molecular dynamics simulations to analyze the deformation of individual grains of a polycrystal, treating them as single crystals. We have studied the patterns of slip and twinning deformation caused by differences in stacking fault energy, crystal morphology, crystallographic orientation and shear conditions towards the lateral surfaces. It was found that in addition to the stacking fault energy and the crystallographic direction of compression, the crystallographic orientation of the lateral faces and the boundary conditions on them must be taken into account. They affect the accumulation of dislocations, the types of formed dislocations, low-mobile and immobile dislocation complexes, and the shear propagation in the crystal. The changes in shear conditions towards the lateral faces explain the size effect of the grain size/thickness ratio on mechanical properties under uniaxial strain.
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