Abstract
A complex approach based on thermodynamic and atomistic simulations is used to predict segregation in binary metal nanoparticles of Cu–Ni and Ag–Au. The results of thermodynamic simulation within the model of limited source of segregating component agree with those of the atomistic simulation, and both predict the surface segregation of Cu atoms in the Cu–Ni nanoalloys and the segregation of Ag atoms at the surface of the binary Ag–Au nanoparticles.
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Funding
The work was performed at Tver State University and was supported by the Ministry of Science and Education of the Russian Federation within the framework of the state assignment for the scientific activity (project No. 3.5506.2017/BCh) and by RFBR (project No. 18-03-00132 and No. 18-33-00985).
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Translated by O. A. Golovnya
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Samsonov, V.M., Talyzin, I.V., Kartoshkin, A.Y. et al. Prediction of Segregation in Binary Metal Nanoparticles: Thermodynamic and Atomistic Simulations. Phys. Metals Metallogr. 120, 578–583 (2019). https://doi.org/10.1134/S0031918X19060115
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DOI: https://doi.org/10.1134/S0031918X19060115