Deformation behaviour of body centered cubic iron nanopillars containing coherent twin boundaries

Abstract

Molecular dynamics simulations were performed to understand the role of twin boundaries on deformation behaviour of body-centred cubic (BCC) iron (Fe) nanopillars. The twin boundaries varying from 1 to 5 providing twin boundary spacing in the range 8.5–2.8 nm were introduced perpendicular to the loading direction. The simulation results indicated that the twin boundaries in BCC Fe play a contrasting role during deformation under tensile and compressive loadings. During tensile deformation, a large reduction in yield stress was observed in twinned nanopillars compared to perfect nanopillar. However, the yield stress exhibited only marginal variation with respect to twin boundary spacing. On the contrary, a decrease in yield stress with increase in twin boundary spacing was obtained during compressive deformation. This contrasting behaviour originates from difference in operating mechanisms during yielding and subsequent plastic deformation. It has been observed that the deformation under tensile loading was dominated mainly by twin growth mechanism. On the other hand, the deformation was dominated by nucleation and slip of full dislocations under compressive loading. The twin boundaries offer a strong repulsive force on full dislocations resulting in the yield stress dependence on twin boundary spacing. The occurrence of twin–twin interaction during tensile deformation and dislocation–twin interaction during compressive deformation has been discussed.

Keywords:

• Molecular dynamics simulation
• BCC Fe nanopillars
• twin boundaries
• slip and twinning