The behavior of oxygen in liquid lead–bismuth eutectic

By performing first principles calculations, we investigate the status and migration behavior of oxygen in liquid lead–bismuth eutectic (LBE). We find that oxygen prefers to bond with four Pb atoms, forming a tetrahedron-like oxide complex in LBE. Driven by temperature effect, each oxide complex diffuses, with undergoing a dynamical exchange between one of its first-neighboring Pb atoms and a second-neighboring metallic atom. In addition, the diffusion coefficient of oxygen in LBE is calculated at 500, 800 and 1000 K, respectively.