Self-diffusion coefficients of lithium (black circles), fluoride (red squares), and yttrium (blue triangles) ions in LiF-YF3 at 1130 ± 10 K as a function of the mole fraction in YF3. Full (open) symbols indicate experimental (molecular dynamics) data. Dashed and dotted lines are just guides for the eyes.
Electrical conductivity χ of molten LiF–YF3 mixtures as a function of the mole fraction in YF3 at 1130 K. (Black circles) Experimental data from this study; (white circles) experimental data from Ref. 51 ; (red squares) molecular dynamics results.
Radial distribution functions in LiF–YF3 at 1130 K for mole fractions (black line) and 0.60 (red dashed line).
Radial distribution functions for Y3+–F− (solid line in black) and Zr4+–F− (dashed line in magenta), respectively, in LiF–YF3 at 1130 K and and LiF–ZrF4 at 1200 K and . The RDF for Zr4+–F− is taken from Pauvert et al. 34
(Top) Evolution of each coordination number with the composition of the melt. CNi stands for the proportion of i-fold coordinated yttrium ions. No noticeable differences were observed between the two temperatures studied here (1130 K and 1200 K). Reported values have a typical error bar of less than 2%. (Bottom) Average coordination number of yttrium ions as a function of the composition of the melt.
Cage-out correlation functions for Y3+ and Zr4+ ions solvation shell in LiF–YF3 and LiF–ZrF4, respectively, at 1200 K and molar fraction or .
Effective potential between Zr–F and Y–F ionic pairs at 1200 K and molar fraction or . Vertical dotted lines indicate the height of the barrier according to the transition state theory.
Lifetime (τ) of the Y3+ first solvation shell extracted from the cage-out correlation function and activation energies (E a ) extracted from the potential of mean forces.
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