Dislocation slip induced lattice rotation in quasi-3D Ni samples during uniaxial tension based on molecular dynamics simulations

X Zhang and YP Liu and F Yang, JOURNAL OF MATERIALS SCIENCE, 59, 535-547 (2024).

DOI: 10.1007/s10853-023-09242-4

Lattice rotation mechanism plays an important role in the plastic deformation and the microstructure evolution of nanocrystalline metals. It assists the grain growth and the polycrystal texture formation. In this paper, the lattice rotation of quasi-3D Ni samples under uniaxial tension is investigated by molecular dynamics simulations. For this purpose, the bi-crystal and polycrystal models are created and systematic molecular dynamics simulations are carried out to mimic the uniaxial tensile tests. Based on the Schmid shear slip theory, the relationship between the Schmid factor of different slip systems and the grain orientation angle is established. It is found that the starting slip system angle is a fixed angle with the initial orientation angle of grain. Moreover, the cumulative rotation of the grain slip system and the initial angle of the slip system are statistically analyzed. It is found that a larger deflection angle of the slip system leads to a larger lattice rotation.

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