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 TVT, 2013, Volume 51, Issue 1, Pages 47–55 (Mi tvt54)

Thermophysical Properties of Materials

Application of the embedded atom model to liquid mercury

D. K. Belashchenko

National University of Science and Technology (Moscow Institute of Steel and Alloys), Leninskii pr. 4, Moscow, 119049, Russia

Abstract: The pair contribution to the potential of the embedded atom model (EAM) for liquid mercury has been corrected and arranged in a more convenient analytical form. A series of 2000 atom models of liquid mercury has been developed using molecular dynamics at temperatures up to 1673 K, and a good agreement with the data on density has been obtained. The pair correlation functions (PCFs), energy, bulk compression modulus, and self-diffusion coefficients have been calculated. Standard deviations of the PCF of the models from the diffraction PCF of mercury at all temperatures except for 293 K are rather high (0.08–0.10). As in the case of alkaline metals, the energy of the models at high temperatures is lower compared with actual mercury, which is due to insufficient adequacy of the EAM potential and neglect of thermal energy of electrons in the embedded atom model. Using the data on shock compression of mercury, an equation for the embedding potential of the EAM is proposed, which is suitable for description of strong compression states, and an agreement has been obtained with the experimental data on the energy and pressure of mercury along the Hugoniot curve at pressures up to 46 GPa.

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English version:
High Temperature, 2013, 51:1, 40–48

Bibliographic databases:

UDC: 536.4

Citation: D. K. Belashchenko, “Application of the embedded atom model to liquid mercury”, TVT, 51:1 (2013), 47–55; High Temperature, 51:1 (2013), 40–48

Citation in format AMSBIB
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Citing articles on Google Scholar: Russian citations, English citations
Related articles on Google Scholar: Russian articles, English articles

This publication is cited in the following articles:
1. D. K. Belashchenko, “Computer simulation of liquid metals”, Phys. Usp., 56:12 (2013), 1176–1216
2. Molla M.R., Ahmed A.Z.Z., Sarker H., Bhuiyan G.M., Amin M.R., Gonzalez L.E., Gonzalez D.J., “Static and Dynamic Properties of Liquid Zn, Cd and Hg Divalent Metals: An Orbital Free Ab Initio Molecular Dynamics Study”, J. Non-Cryst. Solids, 406 (2014), 45–53
3. Iakovlev A., Bedrov D., Mueller M., “Surface Tension of Liquid Mercury: a Comparison of Density-Dependent and Density-Independent Force Fields”, Eur. Phys. J. B, 88:12 (2015), 323
4. Ghatee M.H., Karimi H., Shekoohi Kh., “Structural, Mechanical and Thermodynamical Properties of Silver Amalgam Filler: a Monte Carlo Simulation Study”, J. Mol. Liq., 211 (2015), 96–104
5. D. K. Belashchenko, “Molecular dynamics calculation of properties of liquid gallium and tin under shock compression”, High Temperature, 55:1 (2017), 47–56
6. D. K. Belashchenko, “Molecular dynamics calculation of properties of liquid lead and bismuth under shock compression”, High Temperature, 55:3 (2017), 370–379
7. D. K. Belashchenko, “Molecular dynamics simulation of the thermodynamic properties of mercury at pressures below 2.5 GPa and temperatures below 10000 K”, Russ. J. Phys. Chem. A, 91:8 (2017), 1392–1400
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