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

KV Reddy and S Pal, STEEL RESEARCH INTERNATIONAL, 90, 1800636 (2019).

DOI: 10.1002/srin.201800636

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.

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