Fig. 5: The origin of the nearest neighbor Co atoms on Al diffusion by first-principles calculations. | Nature Communications

Fig. 5: The origin of the nearest neighbor Co atoms on Al diffusion by first-principles calculations.

From: Achieving thermally stable nanoparticles in chemically complex alloys via controllable sluggish lattice diffusion

Fig. 5: The origin of the nearest neighbor Co atoms on Al diffusion by first-principles calculations.The alt text for this image may have been generated using AI.

a The migration path of the exchange between a lattice atom and a nearby vacancy. b Migration barrier of an Al atom with the increase of the number of the nearest neighbor Co atoms (0, 4, 8, and 16). c Relative energy changes when an Al is moved towards a Co atom under different Co environments. d, e ELF plot in a [100] plane corresponding to the case of c at different numbers of the nearest neighbor Co atoms. Note that ELF = 0 and 1 represent the completely delocalized and perfect localization of electrons, respectively. Color scale of the ELF value difference ranges from 0 to 0.2.

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