Abstract
In this study, anti-twinning and deformation twinning of body-centered-cubic (BCC) metals under nanoindentation were examined. Molecular dynamics (MD) simulations of BCC tantalum (Ta) showed both the existence of anti-twinning and a novel two-layer-by-two-layer anti-twinning pathway consisting of a staggered shuffle sliding of {112} atomic planes in the [111¯] and [1¯1¯1] directions, generating finite shear displacement along the anti-twin direction. The density functional theory (DFT) multi-dimensional interlayer slipping energy landscape of the newly observed shuffling anti-twinning process has a lower energy barrier for both twin nucleation and growth than the recently proposed layer-by-layer anti-twinning process.
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