First-principles molecular dynamics simulation on interatomic interaction of Fe crystal with Pb and Bi atoms

The interaction mechanism between Fe crystals and Pb and Bi atoms was investigated using the first-principles molecular dynamics theory based on the density functional theory, which was the first step of an analytical approach to the simulation of steel corrosion in high temperature lead–bismuth (Pb–Bi) cooled fast breeder reactors and accelerator driven systems. The Vanderbilt ultrasoft pseudopotentials for Fe, Pb and Bi elements were calculated with the exchange and correlation corrections by the local density approximation. Crystal lattice constants calculated using the potentials agreed well with experimental ones. Using the calculated pseudopotentials, the first-principles molecular dynamics simulations were performed to investigate the interatomic interaction between Fe crystal and Pb, Bi atoms. The result shows the reasonable motions of Pb and Bi atoms near the surface of the Fe crystal and those of Fe atoms in the crystal.