Diffusion of Atoms in Glassy Mixtures of Deuterium and Lithium

PS Krstic and A Maan and BE Koel and R Majeski, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 11318-11324 (2025).

DOI: 10.1021/acs.jpcb.5c04245

The diffusion coefficients of D and Li were calculated in amorphous, glassy Li+D mixtures for various concentrations of D in lithium over the temperature range 100-1000 K. The densities of the mixtures as a function of temperature were also determined. The diffusion coefficients were obtained by the analysis of the mean-squared displacement using molecular dynamics with ReaxFF, a reactive force field. The diffusion and density data obtained for Li+D mixtures were compared with the available experimental and calculated data reported in the literature.

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