Molecular dynamics of liquid lead near its melting point

Journal Article · Sun Mar 15 00:00:00 EDT 2009 · Journal of Experimental and Theoretical Physics

DOI:https://doi.org/10.1134/S1063776109030066· OSTI ID:21246933

Khusnutdinov, R M; Yul'met'ev, R M ^[1]

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1. Kazan State University (Russian Federation)

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.

• OSTI ID: 21246933
• Journal Information: Journal of Experimental and Theoretical Physics, Vol. 108, Issue 3; Other Information: DOI: 10.1134/S1063776109030066; Copyright (c) 2009 Pleiades Publishing, Ltd; Country of input: International Atomic Energy Agency (IAEA); ISSN 1063-7761
• Country of Publication: United States
• Language: English

Related Subjects

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