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Teplofizika vysokikh temperatur, 2009, Volume 47, Issue 4, Pages 522–535 (Mi tvt837)  

This article is cited in 26 scientific papers (total in 26 papers)

Thermophysical Properties of Materials

Application of the embedded atom model to liquid metals: Liquid sodium

D. K. Belashchenko

State Technological University (Moscow State Institute of Steel and Alloys)
Abstract: The procedure for the calculation of the embedded atom model (EAM) potential for liquid metal, which involves the use of diffraction data on the structure of material in the vicinity of the melting point, is applied to sodium. In fitting the parameters of EAM potential, use is made of the data on the structure of sodium at 378, 473, and 723 K, as well as on the thermodynamic properties of sodium at pressures up to 96 GPa. The use of the method of molecular dynamics (MD) and of the EAM potential produces good agreement with experiment as regards the structure, density, and potential energy of liquid metal along the p0 isobar at temperatures up to 2300 K, as well as along the shock adiabat up to pressures of 100 GPa and temperature of 30000 K. The melting temperature of bcc model of sodium with EAM potential is equal to 358±1 K and close to real. The predicted value of bulk modulus at 378 K is close to the actual value. The self-diffusion coefficients under isobaric heating increase with temperature by the power law with exponent of 1.6546. The values of pressure, energy, heat capacity, and the temperature coefficient of pressure are calculated in a wide range of densities. The compression to 4550% of normal volume causes a variation of the structure of liquid; this results in the emergence of atoms with a small radius of the first coordination sphere (2.1 Å) and low coordination number, which form connected groups (clusters). Their concentration increases with decreasing volume and increasing temperature. The pre-peak of pair correlation functions, the height of which increases with heating, corresponds to these atoms. In the region of variation of the structure, the pressure decrease under isochoric heating follows the pattern of water anomaly.
Received: 06.05.2008
English version:
High Temperature, 2009, Volume 47, Issue 4, Pages 494–507
DOI: https://doi.org/10.1134/S0018151X09040063
Bibliographic databases:
Document Type: Article
UDC: 536.4
Language: Russian
Citation: D. K. Belashchenko, “Application of the embedded atom model to liquid metals: Liquid sodium”, TVT, 47:4 (2009), 522–535; High Temperature, 47:4 (2009), 494–507
Citation in format AMSBIB
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\by D.~K.~Belashchenko
\paper Application of the embedded atom model to liquid metals: Liquid sodium
\jour TVT
\yr 2009
\vol 47
\issue 4
\pages 522--535
\mathnet{http://mi.mathnet.ru/tvt837}
\transl
\jour High Temperature
\yr 2009
\vol 47
\issue 4
\pages 494--507
\crossref{https://doi.org/10.1134/S0018151X09040063}
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\scopus{https://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-68849098598}
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  • https://www.mathnet.ru/eng/tvt/v47/i4/p522
  • This publication is cited in the following 26 articles:
    Citing articles in Google Scholar: Russian citations, English citations
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