Diffusion coefficient calculation of iron in liquid lead using molecular dynamics method with new mixing rule for Lennard-Jones potential parameters

Abstract

The diffusion coefficient data of materials are crucial for several applications, and can be calculated theoretically up to considerable accuracies. Using molecular dynamics simulation it is possible to compute this property for several conditions as temperature and pressure. The corrosion phenomena of steel types in the fast nuclear reactor can be correlated and studied based on the the diffusion process of iron atoms that dissolve into a liquid lead coolant via molecular dynamics methods using certain potential energy. A widely type of the interatomic interaction potential of materials is the Lennard-Jones potential. Regarding this potential, for a pair of different elements A and B, we can determine the potential parameter (