Thermodynamic simulation of chemical segregation in binary metallic nanoparticles using the Langmuir– McLean equation
D.V. Zhigunov, A.A. Romanov, V.M. Samsonov
Tver State University
DOI: 10.26456/pcascnn/2025.17.259
Original article
Abstract: A method has been developed and tested for thermodynamic simulation of the surface segregation in binary nanoalloys. The method is based on the numerical solution of a system of two equations: the Langmuir-McLean equation and the mass balance equation for a two-cell system represented by the central region (core) of a nanoparticle and its surface layer (shell). Apparently, for the first time, when applying the Langmuir-McLean equation, the dependence of the segregation heat on the composition of the core and shell of the two-cell nanoparticle model has been taken into account. The developed approach has been applied to predict the surface segregation in binary Ag-Cu and Ni-Cr nanoparticles. The obtained results predict the surface segregation of Ag for the Ag-Cu nanoalloy and the surface segregation of Cr for Ni-Cr nanoparticles. We have shown that the surface segregation decreases with decreasing the nanoparticle size (the effect of the core depletion as a source for the segregating component) and with increasing temperature. The results of thermodynamic prediction of the surface segregation based on the Langmuir-McLean equation are consistent with both the results of thermodynamic simulation based on the solution of the Butler equation and with our results of atomistic simulations obtained earlier.
Keywords: binary Ag-Cu and Ni-Cr nanoparticles, surface segregation, thermodynamic simulation, Langmuir–McLean equation, heat of segregation
- Dmitry V. Zhigunov – Junior researcher, Management of Scientific Research, Tver State University
- Alexander A. Romanov – Ph. D., Researcher, Management of Scientific Research, Tver State University
- Vladimir M. Samsonov – Dr. Sc., Full Professor, General Physics Department, Tver State University
For citation:
Zhigunov D.V., Romanov A.A., Samsonov V.M. Termodinamicheskoe modelirovanie segregatsii komponentov v binarnykh metallicheskikh nanochastitsakh s ispolzovaniem uravneniya Lengmyura-Maklina [Thermodynamic simulation of chemical segregation in binary metallic nanoparticles using the Langmuir– McLean equation], Fiziko-khimicheskie aspekty izucheniya klasterov, nanostruktur i nanomaterialov [Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials], 2025, issue 17, pp. 259-266. DOI: 10.26456/pcascnn/2025.17.259. ⎘
Full article (in Russian): download PDF file
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