Snapshots of the LiF-BeF2 melt with mole % of BeF2 of (a) 10% (left) (b) 70% (center) and (c) 90% (right) at 1500 K of the LiF-BeF2 system. The green, blue, and red coloured spheres represent the lithium, beryllium, and fluorine ions, respectively. Local tetrahedral groupings of Be2 + cations are shown.
(a) Ensemble-averaged tetrahedral order (〈q tet 〉) and the pair entropy (S2) as a function of BeF2 in concentration in mole % along various isotherms. (b) Experimental phase diagram for the LiF-BeF2 system.19,54 The composition regimes where the liquid is in equilibrium with solid BeF2, solid LiF, and the Li2BeF4 compound are colour-coded yellow, blue, and pink, respectively, in this figure and in Figures 5 and 6.
Correlation of ensemble-averaged tetrahedral order, 〈q tet 〉, with the pair entropy S 2 along different isotherms for compositions with .
Rosenfeld plot showing correlation of ionic diffusivities (D*) with pair correlation entropy S 2 for the LiF-BeF2 system. Also shown are data for pure BeF2. For clarity, , and ions have been multiplied by constant factors of 13 and 777 respectively.
Variation with composition of (a) viscosity (η) and lithium ion self-diffusivity (); (b) , and (c) .
Variation with composition of: (a) ionic conductivity (σ) and lithium ion self- diffusivity ( and (b) Nernst-Einstein deviation parameter.
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