Dynamic Probing of Structural Evolution of Single Crystal Fe during Rolling Process Using Atomistic Simulation

Rolling process is known to have significant influence on the structural properties of nanomaterials. However, the atomistic mechanism of the deformation behavior during rolling process is still unclear. Here, for the first time, MD simulations are implemented to study the deformation mechanism and structural evolution in single crystal Fe during cryo- and cold-rolling. The results show that new grains are formed in the specimen with {001} and {011} orientation through grain rotation, whereas the plastic strain is accumulated through lattice distortion in specimen having {011} orientation. The phenomenon of grain rotation and lattice distortion is also confirmed through Virtual X-ray diffraction method. Also, structural evolution analysis has shown BCC to FCC phase transformation in specimen with {001} orientation and it is found that the two phases have Bains' orientation relationship.