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キーワード:
Intermetallics; Plasticity, Ab initio calculations; Ab initio study; Atomistic simulations; Basal planes; Complex alloys; Different mechanisms; Elastic bands; Laves phasis, Calculations
要旨:
Two different mechanisms have been reported in previous ab initio studies to describe basal slip in complex intermetallic Laves phases: synchroshear and undulating slip. To date, no clear answer has been given on which is the energetically favourable mechanism and whether either of them could effectively propagate as a dislocation. Using classical atomistic simulations supported by ab initio calculations, the present work removes the ambiguity and shows that the two mechanisms are, in fact, identical. Furthermore, we establish synchroshear as the mechanism for propagating dislocations within the basal plane in Laves phases. © 2019 Elsevier Ltd
