ATOMISTIC SIMULATIONS OF DEFORMATION AND FRACTURE OF ALPHA-FE

The stress-strain curves of alpha-Fe single crystals under uniaxial te nsile deformation are obtained for the whole deformation process by at omistic molecular statics simulations. Effects of model sizes, boundar y conditions, crystal orientations and displacement increment on the s tress-strain curves are investigated. Various deformation evidence suc h as dislocation movement, dislocation piling up and twinning are clea rly observed. The deformation and fracture characteristics of alpha-Fe and their dependence on the boundary conditions or the stress states are studied.