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Laves phase crystal analysis (LaCA): Atomistic identification of lattice defects in C14 and C15 topologically close-packed phases

Abstract : The identification of defects in crystal structures is crucial for the analysis of atomistic simulations. Many methods to characterize defects that are based on the classification of local atomic arrangement are available for simple crystalline structures like face-centered cubic or body-centered cubic crystals. However, there is currently no method to identify both, the crystal structures and internal defects of topologically close-packed (TCP) phases such as Laves phases. We propose a new method, Laves phase Crystal Analysis (LaCA), to characterize the atomic arrangement in Laves crystals by interweaving existing structural analysis algorithms. The new method can identify the polytypes C14 and C15 of Laves phases, typical crystallographic defects in these phases, and common deformation mechanisms such as synchroshear and non-basal dislocations. Defects in the C36 Laves phase are easily detectable through deviations from the periodic arrangement of the C14 and C15 structures that make up this phase. LaCA is robust and easily extendable to other TCP phases.
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https://hal.univ-lorraine.fr/hal-03178464
Contributor : Julien Guénolé <>
Submitted on : Tuesday, March 23, 2021 - 7:07:40 PM
Last modification on : Wednesday, March 24, 2021 - 3:25:49 AM

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  • HAL Id : hal-03178464, version 1
  • ARXIV : 2103.09514

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Zhuocheng Xie, Dimitri Chauraud, Erik Bitzek, Sandra Korte-Kerzel, Julien Guénolé. Laves phase crystal analysis (LaCA): Atomistic identification of lattice defects in C14 and C15 topologically close-packed phases. 2021. ⟨hal-03178464⟩

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