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 abinitio 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.

References in corpus (3)

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• Dislocation Core Energies and Core Fields from First Principles
• Screw dislocation in zirconium: An ab initio study

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• Origins and dissociation of pyramidal <c + a> dislocations in magnesium and its alloys
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