Effect of Orientation on Deformation Behavior of Fe Nanowires: A Molecular Dynamics Study

Molecular dynamics simulations have been carried out to study the effect of crystal orientation on tensile deformation behaviour of single crystal BCC Fe nanowires at 10 K. Two nanowires with an initial orientation of < 100 >/{100}and < 110 >/{111}have been chosen for this study. The simulation results show that the deformation mechanisms varied with crystal orientation. The nanowire with an initial orientation of < 100 >/{100} deforms predominantly by twinning mechanism, whereas the nanowire oriented in < 110 >/{111}, deforms by dislocation plasticity. In addition, the single crystal oriented in < 110 >/{111} shows higher strength and elastic modulus than < 100 >/{100} oriented nanowire.