Lennard-Jones and Morse potential comparison for studying the liquid lead corrosion

Abstract

The diffusion coefficient of various materials is very important in its application in the development of science and technology, especially in the heat transfer process in the nuclear reactor. In the nuclear reactor there is a cladding which is a wrapper of uranium fuel, the cladding material will interact with molten metal (for fast reactor) at very high temperatures, causing corrosion. The corrosion can be studied based on the diffusion process of atoms of material in this high-temperature molten metal. The diffusion process can be investigated using molecular dynamics computational methods, but the accuracy of the simulation results is highly dependent on the accuracy of the interaction potential form used. In this current work, the research was conducted to see, the more suitable potential form of two simple potential types commonly used in material simulations, namely the Lennard-Jones potential and the Morse potential in describing the corrosion of iron in molten lead metal. Corrosion simulations were run using the LAMMPS molecular dynamics software. From the simulation, it seems that the Morse interaction potential is more suitable for describing the corrosion systems for liquid metal systems, especially for iron in liquid lead.