title: Mechanism and energetics of 〈c + a〉 dislocation cross-slip in hcp metals.
abstract: Hexagonal close-packed (hcp) metals such as Mg, Ti, and Zr are lightweight and/or durable metals with critical structural applications in the automotive (Mg), aerospace (Ti), and nuclear (Zr) industries. The hcp structure, however, brings significant complications in the mechanisms of plastic deformation, strengthening, and ductility, and these complications pose significant challenges in advancing the science and engineering of these metals. In hcp metals, generalized plasticity requires the activation of slip on pyramidal planes, but the structure, motion, and cross-slip of the associated [Formula: see text] dislocations are not well established even though they determine ductility and influence strengthening. Here, atomistic simulations in Mg reveal the unusual mechanism of [Formula: see text] dislocation cross-slip between pyramidal I and II planes, which occurs by cross-slip of the individual partial dislocations. The energy barrier is controlled by a fundamental step/jog energy and the near-core energy difference between pyramidal [Formula: see text] dislocations. The near-core energy difference can be changed by nonglide stresses, leading to tension-compression asymmetry and even a switch in absolute stability from one glide plane to the other, both features observed experimentally in Mg, Ti, and their alloys. The unique cross-slip mechanism is governed by common features of the generalized stacking fault energy surfaces of hcp pyramidal planes and is thus expected to be generic to all hcp metals. An analytical model is developed to predict the cross-slip barrier as a function of the near-core energy difference and applied stresses and quantifies the controlling features of cross-slip and pyramidal I/II stability across the family of hcp metals.
authors.affiliation: Institute of Mechanical Engineering, École Polytechnique Fédérale de Lausanne, Lausanne CH-1015, Switzerland; Institute of High Performance Computing, Singapore 138632.
authors.forename: Zhaoxuan
authors.initials: Z
authors.lastname: Wu
authors.affiliation: Institute of Mechanical Engineering, École Polytechnique Fédérale de Lausanne, Lausanne CH-1015, Switzerland; william.curtin@epfl.ch.
authors.forename: W A
authors.initials: WA
authors.lastname: Curtin
keywords: atomistic simulation; cross-slip; dislocation; hcp; metallurgy