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

TL;DR

This study uses molecular dynamics simulations to explore how twin boundaries affect the deformation behavior of BCC iron nanopillars under tension and compression, revealing contrasting mechanisms and effects on yield stress.

Contribution

It provides new insights into the contrasting roles of twin boundaries in BCC iron nanopillars during tensile and compressive deformation, highlighting different underlying mechanisms.

Findings

Twin boundaries reduce yield stress under tension due to twin growth dominance.

Under compression, twin boundaries increase resistance to dislocation motion, affecting yield stress.

Curved twin boundaries can act as sources for full dislocation nucleation.

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 one to five 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, due to which the twin boundaries offers a negligible resistance to slip of twinning partials. This is reflected in the negligible variation of yield stress as a function of twin boundary spacing. 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. Further, it has been observed that the curved twin boundary can acts as a source for full dislocation. The occurrence of twin-twin interaction during tensile deformation and dislocation-twin interaction during compressive deformation were presented and discussed.