Table of Contents
Journal of Metallurgy
Volume 2011, Article ID 890321, 7 pages
Research Article

Molecular Dynamics Simulation of the Clustering of Minor Lead Additives in Liquid Sodium

National Research Center “Kurchatov Institute”, 1 Kurchatov Square, Moscow 123182, Russia

Received 17 December 2010; Revised 20 March 2011; Accepted 15 April 2011

Academic Editor: Seetharaman Sridhar

Copyright © 2011 Alexander L. Shimkevich and Inessa Yu. Shimkevich. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


A strong influence of minor lead additives on the liquid sodium microstructure is revealed in the molecular dynamics (MD) simulation of the Na0.98Pb0.02 alloy. The obtained results can be explained by the existence of lead-sodium clusters in liquid sodium built up by ionic bonds, Na+ , due to essential distinction of the alloy components in the electronegativity. On this reason, MD simulation of the Na0.98Pb0.02 alloy is carried out within the framework of a three-component bipolar model, Na + Na+ + , with Na Na+ recharging the nearest-neighbor particles of solvent in every 3 ps (an optimal period) during the numerical run.