Atomistic modelling of the Pb-Bi system from a constructed bond order potential

Abstract

Lead-bismuth eutectic (LBE) alloys are currently considered one of the most promising liquid metal coolants for fast reactors, and especially accelerator-driven systems (ADS). An analytical bond-order potential (BOP) of Pb-Bi has been constructed to account for the electronic interactions and angular contribution of Pb-Bi system. The newly developed BOP has been validated to show a better performance than the Pb-Bi potentials already published in the literature. Molecular dynamics simulations based on current BOP has been adopted to investigate various properties of Pb-Bi binary system. It accurately predict the heats of formation, density, and thermal expansion coefficient of liquid LBE at 700 K. The diffusion coefficient and viscosity of liquid Pb44.5Bi55.5 are calculated, which are in good agreement with experimental observations in the literature. These findings provide a foundation for future design of Pb-Bi eutectic alloys for use in ADS and heavy-metal-cooled fast nuclear reactors.