Abstract
ABSTRACTThe atomistic processes and stress-strain-curves during uniaxial tensile deformation of a single α-Fe nanocrystal have been studied with the molecular static method. Periodic boundary conditions are imposed along one direction perpendicular to the tensile axis to model plane strain conditions. The effects of the model sizes in plane, boundary conditions and crystal orientations on the stress-strain curves are systematically analyzed. Various deformation evidences such as dislocation movement, dislocation piling up and twinning are clearly observed. The deformation and fracture characteristics of a-Fe and their dependencies on the boundary conditions are investigated.
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