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 atomistic simulations. Many methods to characterize that are based on classification local atomic arrangement available simple crystalline structures. However, there currently no method identify both, and internal topologically close-packed (TCP) phases such as Laves phases. We propose a new method, phase (LaCA), crystals by interweaving existing structural algorithms. can polytypes C14 C15 phases, typical crystallographic these common deformation mechanisms synchroshear non-basal dislocations. Defects C36 detectable through deviations from periodic make up this phase. LaCA robust extendable other TCP Graphic abstract