Orientation dependent deformation behaviour of BCC iron nanowires

G Sainath and BK Choudhary, COMPUTATIONAL MATERIALS SCIENCE, 111, 406-415 (2016).

DOI: 10.1016/j.commatsci.2015.09.055

Molecular dynamics (MD) simulations were carried out to investigate the effect of orientation on the deformation behaviour of body centered cubic (BCC) iron nanowires. Nanowires with initial orientations of < 100 >, < 110 >, < 111 >, < 112 > and < 102 > were considered in the present study. MD simulation results showed that the deformation mechanisms vary with crystal orientation. Under tensile loading, the nanowires with initial orientations of < 100 >, < 112 > and < 102 > deformed predominantly by twinning mechanism on < 111 >/112 system, whereas < 110 > and < 111 > oriented nanowires deformed by dislocation slip. Further, the nanowires with < 100 > and < 110 > orientations displayed opposite tension-compression asymmetry in deformation mechanisms. Under compressive loading, the nanowire with < 100 > orientation deformed by dislocation slip, while twinning was observed in < 110 > orientation. The orientation dependent deformation behaviour in BCC Fe nanowires has been explained by the twinning-antitwinning asymmetry of 1/6 < 111 > partial dislocations on 112 planes. Finally, a simple model of twin nucleation and growth in BCC Fe nanowires has been presented. (C) 2015 Elsevier B.V. All rights reserved.

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