Disconnection units of twinning in body-centered-cubic metals

Twin boundary (TB) migration, facilitated by the motion of disconnections, plays a pivotal role in the deformation of body-centered cubic (BCC) crystals. Comprehending the migration rules of twinning disconnections (TDs) under shear stress is significant in elucidating the role of twin migration in BCC plasticity. Nevertheless, our understanding of the atomic structure and migration mechanics of TDs remains incomplete. In this study, we employ the theory of interfacial defects and molecular dynamics (MD) simulations to thoroughly investigate potential { 112 } [ 111 ] TDs in BCC tantalum (Ta). These TDs are characterized by their Burgers vectors, which were predicted through related dichromatic pattern analysis. We reveal that single-layer and double-layer TDs represent the fundamental building blocks (units) of multi-layer TDs. Their migration directions are entirely opposite under the same shear loading, and they cannot annihilate each other when they migrate “face to face”. Furthermore, these migration rules governing single-layer and double-layer TDs offer a comprehensive explanation for the complex composition and decomposition patterns observed among various multi-layer TDs. What`s more, we demonstrated that TDs with zero Burgers vector can only be driven as a whole under coupled loading conditions. These findings significantly enhance our understanding of TB migrations in BCC metals.