title: First-principles study of secondary slip in zirconium.
abstract: Although the favored glide planes in hexagonal close-packed Zr are prismatic, screw dislocations can escape their habit plane to glide in either pyramidal or basal planes. Using ab initio calculations within the nudged elastic band method, we show that, surprisingly, both events share the same thermally activated process with an unusual conservative motion of the prismatic stacking fault perpendicularly to itself. Halfway through the migration, the screw dislocation adopts a nonplanar metastable configuration with stacking faults in adjacent prismatic planes joined by a two-layer pyramidal twin.
authors.affiliation: CEA, DEN, Service de Recherches de Métallurgie Physique, F-91191 Gif-sur-Yvette, France.
authors.forename: Nermine
authors.initials: N
authors.lastname: Chaari
authors.affiliation: CEA, DEN, Service de Recherches de Métallurgie Physique, F-91191 Gif-sur-Yvette, France.
authors.forename: Emmanuel
authors.initials: E
authors.lastname: Clouet
authors.affiliation: Institut Lumière Matière, Université Lyon 1, CNRS, UMR 5306, F-69622 Villeurbanne, France.
authors.forename: David
authors.initials: D
authors.lastname: Rodney