Simulation of diffusion near the interface of metals in nanoalloys Co – M (M = Au, Cu, Pt)
V.S. Myasnichenko, A.Yu. Kolosov, K.R. Shcherbatykh, N.Yu. Sdobnyakov
Tver State University, Tver, Russia
Abstract: This paper presents results of molecular dynamics simulations for ordered configurations of cobalt nanoalloys. Atomic diffusion in Janus particles with a diameter of 3.6 nm was studied in the temperature range up to 1200K. It was found that the diffusion coefficient significantly depends on the composition of nanoparticles, namely on the degree of dimensional mismatch of the nanoalloy components. At the same time, the diffusion coefficient increases slightly when the relative number of vacancies doubles from 1% to 2%.
Keywords: cobalt-containing nanoalloys, volume and surface diffusion, interface, vacancies, molecular dynamics method, Janus particles.
Myasnichenko, V.S. Simulation of diffusion near the interface of metals in nanoalloys Co – M (M = Au, Cu, Pt) / V.S. Myasnichenko, A.Yu. Kolosov, K.R. Shcherbatykh et al. // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials: Interuniversity collection of proceedings / Ed. by V.M. Samsonov, N.Yu. Sdobnyakov. – Tver: TSU, 2019. – I. 11. – P. 500-510.
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