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

الملخص EN

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+–Pb−, 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+ + Pb−, with Na↔Na+ recharging the nearest-neighbor particles of solvent in every 3 ps (an optimal period) during the numerical run.