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Title: Molecular dynamics of liquid lead near its melting point

Abstract

The molecular dynamics of liquid lead is simulated at T = 613 K using the following three models of an interparticle interaction potential: the Dzugutov pair potential and two multiparticle potentials (the 'glue' potential and the Gupta potential). One of the purposes of this work is to determine the optimal model potential of the interatomic interaction in liquid lead. The calculated structural static and dynamic characteristics are compared with the experimental data on X-ray and neutron scattering. On the whole, all three model potentials adequately reproduce the experimental data. The calculations using the Dzugutov pair potential are found to reproduce the structural properties and dynamics of liquid lead on the nanoscale best of all. The role of a multiparticle contribution to the glue and Gupta potentials is studied, and its effect on the dynamic properties of liquid lead in nanoregions is revealed. In particular, the neglect of this contribution is shown to noticeably decrease the acoustic-mode frequency.

Authors:
; ;  [1]
  1. Kazan State University (Russian Federation)
Publication Date:
OSTI Identifier:
21246933
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Experimental and Theoretical Physics; Journal Volume: 108; Journal Issue: 3; Other Information: DOI: 10.1134/S1063776109030066; Copyright (c) 2009 Pleiades Publishing, Ltd; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; LEAD; LIQUIDS; MELTING POINTS; MOLECULAR DYNAMICS METHOD; NANOSTRUCTURES; NEUTRON DIFFRACTION; POTENTIALS; SIMULATION; TEMPERATURE DEPENDENCE; TEMPERATURE RANGE 0400-1000 K; X-RAY DIFFRACTION

Citation Formats

Khusnutdinov, R. M., Mokshin, A. V., E-mail: avm@kazan-spu.ru, and Yul'met'ev, R. M. Molecular dynamics of liquid lead near its melting point. United States: N. p., 2009. Web. doi:10.1134/S1063776109030066.
Khusnutdinov, R. M., Mokshin, A. V., E-mail: avm@kazan-spu.ru, & Yul'met'ev, R. M. Molecular dynamics of liquid lead near its melting point. United States. doi:10.1134/S1063776109030066.
Khusnutdinov, R. M., Mokshin, A. V., E-mail: avm@kazan-spu.ru, and Yul'met'ev, R. M. 2009. "Molecular dynamics of liquid lead near its melting point". United States. doi:10.1134/S1063776109030066.
@article{osti_21246933,
title = {Molecular dynamics of liquid lead near its melting point},
author = {Khusnutdinov, R. M. and Mokshin, A. V., E-mail: avm@kazan-spu.ru and Yul'met'ev, R. M.},
abstractNote = {The molecular dynamics of liquid lead is simulated at T = 613 K using the following three models of an interparticle interaction potential: the Dzugutov pair potential and two multiparticle potentials (the 'glue' potential and the Gupta potential). One of the purposes of this work is to determine the optimal model potential of the interatomic interaction in liquid lead. The calculated structural static and dynamic characteristics are compared with the experimental data on X-ray and neutron scattering. On the whole, all three model potentials adequately reproduce the experimental data. The calculations using the Dzugutov pair potential are found to reproduce the structural properties and dynamics of liquid lead on the nanoscale best of all. The role of a multiparticle contribution to the glue and Gupta potentials is studied, and its effect on the dynamic properties of liquid lead in nanoregions is revealed. In particular, the neglect of this contribution is shown to noticeably decrease the acoustic-mode frequency.},
doi = {10.1134/S1063776109030066},
journal = {Journal of Experimental and Theoretical Physics},
number = 3,
volume = 108,
place = {United States},
year = 2009,
month = 3
}
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