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

Daisuke Masuyama, Takuji Oda, Satoshi Fukada, Satoru Tanaka

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)214-218
Number of pages5
JournalChemical Physics Letters
Issue number4-6
Publication statusPublished - Dec 1 2009

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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