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Fizika Tverdogo Tela, 2021, Volume 63, Issue 9, Pages 1415–1428
DOI: https://doi.org/10.21883/FTT.2021.09.51279.080
(Mi ftt8053)
 

This article is cited in 3 scientific papers (total in 3 papers)

Low dimensional systems

Temperature and pressure dependences of the surface energy for a macro- and nanocrystal

M. N. Magomedov

Institute of Geothermy Problems, Makhachkala, Russia
Full-text PDF (400 kB) Citations (3)
Abstract: Based on the RP-model of a nanocrystal, an analytical method is developed for calculating the specific surface energy $(\sigma)$, isochoric and isobaric derivatives of the $\sigma$ function with respect to temperature, and isothermal derivatives of the $\sigma$ function with respect to pressure and density. It is shown that the method is applicable for both macro-and nanocrystals with a given number of atoms and a certain surface shape. To implement this method, the parameters of the Mie–Lennard-Jones paired interatomic potential were determined in a self-consistent way based on the thermoelastic properties of the crystal. The method was tested on macrocrystals of 15 single-component substances: for 8-FCC crystals (Cu, Ag, Au, Al, Ni, Rh, Pd, Pt) and for 7-BCC crystals (Fe, V, Nb, Ta, Cr, Mo, W). The calculations were made at different temperatures and showed good agreement with the experimental data. Using the example of FCC-Rh, the change in surface properties with a decrease of the nanocrystal size along the isotherms of 10, 300, 2000 K is studied. It is shown that at high pressures and low temperatures, there is a region where the $\sigma$ function increases at an isomorphic-isothermal-isobaric decrease in the nanocrystal size. As the temperature increases, this area disappears.
Keywords: surface energy, interatomic potential, nanocrystal, state equation, thermal expansion.
Funding agency Grant number
Russian Foundation for Basic Research 18-29-11013_мк
This work was supported by the Russian Foundation for Basic Research, project no. 18-29-11013_mk.
Received: 07.04.2021
Revised: 07.04.2021
Accepted: 04.05.2021
English version:
Physics of the Solid State, 2021, Volume 63, Issue 10, Pages 1465–1479
DOI: https://doi.org/10.1134/S1063783421090250
Bibliographic databases:
Document Type: Article
Language: Russian
Citation: M. N. Magomedov, “Temperature and pressure dependences of the surface energy for a macro- and nanocrystal”, Fizika Tverdogo Tela, 63:9 (2021), 1415–1428; Phys. Solid State, 63:10 (2021), 1465–1479
Citation in format AMSBIB
\Bibitem{Mag21}
\by M.~N.~Magomedov
\paper Temperature and pressure dependences of the surface energy for a macro- and nanocrystal
\jour Fizika Tverdogo Tela
\yr 2021
\vol 63
\issue 9
\pages 1415--1428
\mathnet{http://mi.mathnet.ru/ftt8053}
\crossref{https://doi.org/10.21883/FTT.2021.09.51279.080}
\elib{https://elibrary.ru/item.asp?id=46690914}
\transl
\jour Phys. Solid State
\yr 2021
\vol 63
\issue 10
\pages 1465--1479
\crossref{https://doi.org/10.1134/S1063783421090250}
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  • https://www.mathnet.ru/eng/ftt/v63/i9/p1415
  • This publication is cited in the following 3 articles:
    Citing articles in Google Scholar: Russian citations, English citations
    Related articles in Google Scholar: Russian articles, English articles
    Fizika Tverdogo Tela Fizika Tverdogo Tela
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