Slip-dominated structural transitions

Abstract

We use molecular dynamics to show that plastic slip is a crucial component of the transformation mechanism of a square-to-triangular structural transition. The latter is a stylized analog of many other reconstructive phase transitions. To justify our conclusions we use a novel atomistically-informed mesoscopic representation of the field of lattice distortions in molecular dynamics simulations. Our approach reveals a hidden alternating slip distribution behind the seemingly homogeneous product phase which points to the fact that lattice invariant shears play a central role in this class of phase transformations. While the underlying pattern of anti-parallel displacements may also be interpreted as microscopic shuffling, its precise crystallographic nature strongly suggests the plasticity-centered interpretation.