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(a) Total structure factors for (CaO-Al2O3)1− x (SiO2) x melts for x = 0, 0.12, and 0.19. The red open circles are weighted average neutron scattering experiments, and the black lines correspond to AIMD results. The curves for x = 0.12 and 0.19 are shifted by an amount of 0.5 and 1, respectively, for clarity. The inset shows the function T(r) for the composition Ca12.44. The symbols and line have the same meaning as the main panel.
Distributions of coordination numbers for Al–O and Ca–O bonds. (a),(c) for Ca12.44 and (b),(d) for Ca19.40. The open and full triangles are for the melts above the melting point while open and full circles correspond to the undercooled melts.
Bond-angle distribution O–Ca–O (main panel) and for O–Al–O (inset) in the liquid state (2100 K for Ca0.50 and 2000 K for Ca12.44 and Ca19.40). The results for Ca0.50 are those of Ref. 18.
Distribution of the number of non-bridging oxygen for Ca12.44 above the melting point (open red triangles) and in the undercooled melts (open red circles) as well as for CAS19.40 above the melting point (solid red triangles) and in the undercooled melts (solid red circles). The lines are guides for the eyes.
Position Q of the FSDP (Å−1), Si–O, Al–O, and Ca–O bond length (Å) for experiment (expt.) and AIMD (FP).
Average coordination numbers for Si–O, Al–O, and Ca–O bonds. Numbers in parenthesis are for the undercooled states.
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