Fig. 4: DFT calculation for the migration barriers of Ni in the vicinity of APB. | Nature Communications

Fig. 4: DFT calculation for the migration barriers of Ni in the vicinity of APB.

From: Anti-phase boundary accelerated exsolution of nanoparticles in non-stoichiometric perovskite thin films

Fig. 4

a Three migration pathways; bulk diffusion, diffusion parallel to the APB (Boundary diffusion 1), and diffusion across the APB (Boundary diffusion 2). b Energy barriers calculated for the three migration pathways. The migration of Ni toward the nearest neighboring B-site far from an APB yields 4.37 eV. The energy barrier for a similar path adjacent to the APB is reduced to 3.35 eV (Boundary diffusion). The energy barrier for the migration toward the nearest B-site across the APB is calculated to be 0.68 eV (Boundary diffusion 2). c Segregation energy (Eseg2) of Ni calculated for the APB site at the film surface from the internal APB site. Source data are provided as a Source Data file.

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