Shuffling pathway of anti-twinning in body-centered-cubic metals

In this study, anti-twinning and deformation twinning of body-centered-cubic (BCC) metals under shear loading in the anti-twin direction were examined. Molecular dynamics simulations of BCC Ta showed both the existence of anti-twinning and a novel two-layer-by-two-layer anti-twinning mechanism consisting of a staggered shuffle sliding of {112} atomic planes in the [111] and [111] directions, generating finite shear displacement along the anti-twin direction. The density functional theory multi-dimensional interlayer slipping energy landscape of the newly observed anti-twinning process has a lower energy barrier for both twin nucleation and growth than the recently proposed layer-by-layer anti-twinning process.

Automated summary

This study examined the anti-twinning and deformation twinning of body-centered-cubic metals under shear loading. It found a novel two-layer-by-two-layer anti-twinning mechanism that generates finite shear displacement along specific atomic planes. The newly observed anti-twinning process has a lower energy barrier for twin nucleation and growth compared to the previously proposed layer-by-layer anti-twinning process.