Vacancy concentration of films and nanoparticles

G Wang and YS Xu and P Qian and YJ Su, COMPUTATIONAL MATERIALS SCIENCE, 173, 109416 (2020).

DOI: 10.1016/j.commatsci.2019.109416

A new EAM potential was obtained by fitting the experimental data of bulk Pt, and then the distribution and size effect of vacancy concentration (VC) of films and nanoparticles were studied by this potential. It was found that the VC in the subsurface of the film is smaller than that of the bulk, and the VC in the surface and the body and the average VC in the entire film are larger than the VC in the bulk. The VC in each part of the film increases with the decrease of thickness except for the surface. The VCs in the body and the subsurface of the nanoparticle are lower than that of the bulk, and the VC in the surface and the average VC in the whole nanoparticle are higher than that of the bulk. The VCs in the body and the subsurface of the nanoparticle decrease as the particle size decreases. The average VC in the whole nanoparticle increases with the decrease of particle size.

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