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

Daisuke Masuyama, Takuji Oda, Satoshi Fukada, Satoru Tanaka

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

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
Volume483
Issue number4-6
DOIs
Publication statusPublished - Dec 1 2009

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liquid lithium
hydrogen isotopes
Lithium
Isotopes
Hydrogen
Liquids
hydrogen
radial distribution
hydrogen atoms
distribution functions
Distribution functions
Molecular dynamics
Lead
trajectories
interactions
molecular dynamics
Trajectories
Atoms
liquids

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Chemical state and diffusion behavior of hydrogen isotopes in liquid lithium-lead. / Masuyama, Daisuke; Oda, Takuji; Fukada, Satoshi; Tanaka, Satoru.

In: Chemical Physics Letters, Vol. 483, No. 4-6, 01.12.2009, p. 214-218.

Research output: Contribution to journalArticle

Masuyama, Daisuke ; Oda, Takuji ; Fukada, Satoshi ; Tanaka, Satoru. / Chemical state and diffusion behavior of hydrogen isotopes in liquid lithium-lead. In: Chemical Physics Letters. 2009 ; Vol. 483, No. 4-6. pp. 214-218.
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