Fig. 2: Structure and stability of edge and screw dislocations for O3-type Na(TM)O2 layered oxides. | npj Computational Materials

Fig. 2: Structure and stability of edge and screw dislocations for O3-type Na(TM)O2 layered oxides.

From: First-principles computation of dislocation structures and stress-driven phase transformations in layered oxides for Na-ion batteries

Fig. 2

Disregistry paths for dislocations with edge (a) and screw (d) character, overlaid on a representative \(\gamma\)-surface for visual reference. The background \(\gamma\)-surface illustrates the stacking fault configurations explored locally by the dislocation core. Disregistry profiles \({\delta }_{l}(\xi )\) as a function of the coordinate \({\boldsymbol{\xi }}\) along the dislocation line for edge (b) and screw (e) dislocations across all studied TMs. Corresponding disregistry density \({\rho }_{l}(\xi )\) for edge (c) and screw (f) dislocations. The presence of two distinct peaks in \({\rho }_{l}(\xi )\) indicates that the dislocation splits into two partial dislocations, separated by a region corresponding to an ISF. The spacing between these peaks reflects the width of the stacking fault region. g Total dislocation energies as for edge (solid bars) and screw (hashed bars) dislocations. The difference between edge and screw dislocation is depicted in blue.

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