Chemical state and diffusion behavior of hydrogen isotopes in liquid lithium–lead

Hydrogen existing in liquid lithium–lead was modeled using first-principles molecular dynamics. The chemical state of hydrogen was analyzed based on the trajectory and charge of hydrogen, and the H–Li radial distribution function, as obtained from calculations. Results show that, in liquid lithium–lead, the charge state of hydrogen correlates with Li–H interatomic distance: it becomes close to H− because of a binding interaction of Li–H when the distance is short, whereas it becomes close to H0 as a hydrogen atom dissolved in liquid lead when the distance is long. Additionally, it was observed that hydrogen diffuses in liquid lithium–lead with jumping from one site to another where the binding interaction of Li–H can be formed, which would be one of the main diffusion mechanisms.