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 TVT, 2015, Volume 53, Issue 5, Pages 683–691 (Mi tvt209)

Thermophysical Properties of Materials

Hybrid potential of interparticle interaction and calculation of melting of lithium using the molecular dynamics method

D. K. Belashchenko

National University of Science and Technology «MISIS»

Abstract: A multiparticle potential of a new type (EAM-2) including the degree of crystallinity of atoms as a parameter has been proposed for metal systems. This potential is based on the potential of the embedded atom model (EAM). The degree of crystallinity of atoms is determined by the expansion of the radius-vectors of neighboring atoms over spherical functions and the calculation of the characteristic $q_6$. The potential EAM-2 describes well the properties of liquid, BCC, and FCC lithium at conventional and high pressures. The lines of equilibrium BCC-lithium–liquid and FCC-lithium–liquid were calculated at pressures up to $40$ GPa, and good agreement with the experiment including for the maximum on the melting curve was obtained. Tables of the pressure and temperature dependences of the density and energy of the models are given. The anomalous behavior of the density BCC and FCC lithium in the pressure interval of $25$$30$ GPa (increase in the density during isobaric heating) is noted.

DOI: https://doi.org/10.7868/S0040364415040043

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English version:
High Temperature, 2015, 53:5, 649–657

Bibliographic databases:

UDC: 536.4
Accepted:15.04.2014

Citation: D. K. Belashchenko, “Hybrid potential of interparticle interaction and calculation of melting of lithium using the molecular dynamics method”, TVT, 53:5 (2015), 683–691; High Temperature, 53:5 (2015), 649–657

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, “Molecular dynamics calculation of properties of liquid gallium and tin under shock compression”, High Temperature, 55:1 (2017), 47–56
2. D. K. Belashchenko, “Molecular dynamics calculation of properties of liquid lead and bismuth under shock compression”, High Temperature, 55:3 (2017), 370–379
3. K. P. Migdal, P. A. Pokatashkin, A. V. Yanilkin, “Investigation of melting at the uranium $\gamma$ phase by quantum and classical molecular dynamics methods”, High Temperature, 55:5 (2017), 711–717
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