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Structure and dynamics in yttrium-based molten rare earth alkali fluorides
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Image of FIG. 1.
FIG. 1.

Self-diffusion coefficients of lithium (black circles), fluoride (red squares), and yttrium (blue triangles) ions in LiF-YF at 1130 ± 10 K as a function of the mole fraction in YF. Full (open) symbols indicate experimental (molecular dynamics) data. Dashed and dotted lines are just guides for the eyes.

Image of FIG. 2.
FIG. 2.

Electrical conductivity χ of molten LiF–YF mixtures as a function of the mole fraction in YF at 1130 K. (Black circles) Experimental data from this study; (white circles) experimental data from Ref. ; (red squares) molecular dynamics results.

Image of FIG. 3.
FIG. 3.

Radial distribution functions in LiF–YF at 1130 K for mole fractions (black line) and 0.60 (red dashed line).

Image of FIG. 4.
FIG. 4.

Radial distribution functions for Y–F (solid line in black) and Zr–F (dashed line in magenta), respectively, in LiF–YF at 1130 K and and LiF–ZrF at 1200 K and . The RDF for Zr–F is taken from Pauvert

Image of FIG. 5.
FIG. 5.

(Top) Evolution of each coordination number with the composition of the melt. CN stands for the proportion of -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.

Image of FIG. 6.
FIG. 6.

Cage-out correlation functions for Y and Zr ions solvation shell in LiF–YF and LiF–ZrF, respectively, at 1200 K and molar fraction or .

Image of FIG. 7.
FIG. 7.

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.


Generic image for table
Table I.

Lifetime (τ) of the Y first solvation shell extracted from the cage-out correlation function and activation energies ( ) extracted from the potential of mean forces.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structure and dynamics in yttrium-based molten rare earth alkali fluorides