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Interplay between non-bridging oxygen, triclusters, and fivefold Al coordination in low silica content calcium aluminosilicate melts
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10.1063/1.4766920
/content/aip/journal/apl/101/20/10.1063/1.4766920
http://aip.metastore.ingenta.com/content/aip/journal/apl/101/20/10.1063/1.4766920

Figures

Image of FIG. 1.
FIG. 1.

(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.

Image of FIG. 2.
FIG. 2.

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.

Image of FIG. 3.
FIG. 3.

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.

Image of FIG. 4.
FIG. 4.

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.

Tables

Generic image for table
Table I.

Position Q of the FSDP (Å−1), Si–O, Al–O, and Ca–O bond length (Å) for experiment (expt.) and AIMD (FP).

Generic image for table
Table II.

Average coordination numbers for Si–O, Al–O, and Ca–O bonds. Numbers in parenthesis are for the undercooled states.

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/content/aip/journal/apl/101/20/10.1063/1.4766920
2012-11-13
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Interplay between non-bridging oxygen, triclusters, and fivefold Al coordination in low silica content calcium aluminosilicate melts
http://aip.metastore.ingenta.com/content/aip/journal/apl/101/20/10.1063/1.4766920
10.1063/1.4766920
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