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Molecular dynamics simulations have been performed to understand theinfluence of temperature on the tensile deformation and fracture behavior of$<$111$>$ BCC Fe nanowires. The simulations have been carried out at differenttemperatures in the range 10-1000 K employing a constant strain rate of$1\times$ $10^8$ $s^{-1}$. The results indicate that at low temperatures(10-375 K), the nanowires yield through the nucleation of a sharp crack andfails in brittle manner. On the other hand, nucleation of multiple 1/2$<$111$>$dislocations at yielding followed by significant plastic deformation leading toductile failure has been observed at high temperatures in the range 450-1000 K.At the intermediate temperature of 400 K, the nanowire yields throughnucleation of crack associated with many mobile 1/2$<$111$>$ and immobile$<$100$>$ dislocations at the crack tip and fails in ductile manner. Theductile-brittle transition observed in $<$111$>$ BCC Fe nanowires isappropriately reflected in the stress-strain behavior and plastic strain atfailure. The ductile-brittle transition increases with increasing nanowiresize. The change in fracture behavior has been discussed in terms of therelative variations in yield and fracture stresses and change in slip behaviorwith respect to temperature. Further, the dislocation multiplication mechanismassisted by the kink nucleation from the nanowire surface observed at hightemperatures has been presented.

Atomistic simulations on ductile-brittle transition in <111> BCC Fe nanowires