Abstract
The specific features pertinent to the temperature dependence of the electronic and atomic properties of liquid bismuth that have been observed in experiments are investigated according to the ab initio molecular dynamics method using the SIESTA open software package. The density of electronic states, the radial distribution function of atoms, and the self-diffusion coefficient are calculated for the temperature range from the melting point equal to 545 K to 1500 K. The calculated data are in good agreement with the experimental data. It is found that the position of the first peak in the radial distribution function of atoms and the self-diffusion coefficient are characterized by a nonmonotonic dependence under the conditions of superheating by approximately 150 K above the melting temperature. In the authors’ opinion, this dependence feature is attributed to a change in the liquid short-range order structure.
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References
U. Dahlborg and M. Davidovic, Phys. Chem. Liq. 15, 243 (1986).
A. V. Borisenko, D. A. Yagodin, V. V. Filippov, P. S. Popel, and A. G. Mozgovoi, Rus. Metallurgy 2012 (8), 659 (2012).
Y. Greenberg, E. Yahel, E. N. Caspi, C. Benmore, B. Beuneu, M. P. Dariel, and G. Makov, Lett. J. Exploring Frontiers Physics 86, 36004 (2009).
R. Car and M. Parrinello, Phys. Rev. Lett. 55 (22), 2471 (1985).
J. Souto, M. M. G. Alemany, L. J. Gallego, L. E. Gonzalez, and D. J. Gonzalez, Phys. Rev. 81, 134201 (2010).
J. M. Soler, E. Artacho, J. D. Gale, et al., J. Phys.: Condens. Matter 14, 2745 (2002).
http://departments.icmab.es/leem/siesta
http://metalldb.uran.ru
A. A. Yuryev and B. R. Gelchinski, Dokl. Phys. 60 (3), 105 (2015).
A. A. Yuryev and B. R. Gelchinski, AIP Conference Proceedings 1673, 020009 (2015).
Y. Waseda, The Structure of Non-crystalline Materials: Liquids and Amorphous Solids (Mc Graw-Hill, New York, 1980).
D. K. Belashchenko, Usp. Fiz. Nauk 183 (12), 1281 (2013).
R. P. Chhabra and T. Sridhar, Phys. Chem. Liq. 13, 37 (1983).
M. Dzugutov, Nature 381, 137 (1996).
R. Hultgren, P. D. Desai, D. T. Hawkins, et al., Selected Values of the Thermodynamic Properties of the Elements (Amer. Soc. Metals, Metals Park, 1973).
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Original Russian Text © A.A. Yuryev, B.R. Gelchinski, N.A. Vatolin, 2018, published in Doklady Akademii Nauk, 2018, Vol. 479, No. 1, pp. 21–24.
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Yuryev, A.A., Gelchinski, B.R. & Vatolin, N.A. Using the Ab Initio Molecular Dynamics Method for Simulating the Peculiarities in the Temperature Dependence of Liquid Bismuth Properties. Dokl. Phys. 63, 108–112 (2018). https://doi.org/10.1134/S1028335818030047
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DOI: https://doi.org/10.1134/S1028335818030047