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.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry