https://doi.org/10.1140/epjs/s11734-026-02370-3
Regular Article
Semi-analytical modification of the mean spherical approximation: application to the self-diffusivity of liquid magnesium and calcium
1
Vatolin Institute of Metallurgy of the Ural Branch of the Russian Academy of Sciences, 101 Amundsen St., 620016, Yekaterinburg, Russia
2
Ural Federal University, 19 Mira St., 620002, Yekaterinburg, Russia
a
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Received:
17
March
2026
Accepted:
27
April
2026
Published online:
11
May
2026
Abstract
Information on the diffusion properties of liquid metals is needed to study their quenching dynamics. At the same time, the development of theoretical methods is very important in this area since obtaining experimental data is a complicated task. In this paper, the mean spherical approximation in the semi-analytical representation in conjunction with the linear trajectory approximation is applied to the square-well model to calculate the self-diffusion coefficients of liquid Mg and Ca at different temperatures. Good agreement of the obtained results with results available in the literature from classical and ab initio molecular dynamics simulations is observed. It is shown that the mean spherical approximation gives more accurate results than the random phase approximation.
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© The Author(s), under exclusive licence to EDP Sciences, Springer-Verlag GmbH Germany, part of Springer Nature 2026
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
