Molecular dynamics method was applied to simulate the physical properties of liquid metals: lead, bismuth and a binary alloy--lead-bismuth eutectic (LBE). The embedded atom method (EAM), an empirical model rooted in density-functional theory, was used to represent the many-body interaction within the liquid metals. The atomic-scale interactions, structure and thermal physical properties of lead, bismuth and LBE were obtained through the simulation, and then compared to the available experimental results. The theoretical results of the physical properties calculated through the MD simulations are in good agreements with the available experimental data.

Molecular Dynamics Simulation on Physical Properties of Liquid Lead, Bismuth and Lead-bismuth Eutectic (LBE)

RAOS, GUIDO;CAVALLOTTI, CARLO ALESSANDRO;
2016-01-01

Abstract

Molecular dynamics method was applied to simulate the physical properties of liquid metals: lead, bismuth and a binary alloy--lead-bismuth eutectic (LBE). The embedded atom method (EAM), an empirical model rooted in density-functional theory, was used to represent the many-body interaction within the liquid metals. The atomic-scale interactions, structure and thermal physical properties of lead, bismuth and LBE were obtained through the simulation, and then compared to the available experimental results. The theoretical results of the physical properties calculated through the MD simulations are in good agreements with the available experimental data.
IX International Conference on Computational Heat and Mass Transfer, ICCHMT2016
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11311/997736
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