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Predictions on the formation and bond performance of some ettringites by a quantum chemistry method

Cheng, X. / Yu, J. / Liu, F. / Yue, Y. / Chang, J.

Mg-, Zn- and Mn-bearing ettringites are studied by a computational quantum chemistry method, the SCF-DV-X_alpha method (self-consistent-field discrete variation X_alpha method). Their bond order, population, net charge and covalent bond order are obtained. Because the bond order of the O5 atom in Mg-bearing ettringite is negative, and the net charges of O5, O7, and O11 atoms are positive, the Mg-bearing ettringite does not exist by the structure of ettringite. The bond orders of Zn and Mn atoms, and the covalent bond order of Zn-O and Mn-O bond in Zn- and Mn-bearing ettringites are higher than these of Ca and Ca-O bond in ettringite, so we can predict that the bond of Zn- and Mn-bearing ettringites is higher than ettringite.

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Predictions on the formation and bond performance of some ettringites by a quantum chemistry method

Cheng, X. / Yu, J. / Liu, F. / Yue, Y. / Chang, J.

Mg-, Zn- and Mn-bearing ettringites are studied by a computational quantum chemistry method, the SCF-DV-X_alpha method (self-consistent-field discrete variation X_alpha method). Their bond order, population, net charge and covalent bond order are obtained. Because the bond order of the O5 atom in Mg-bearing ettringite is negative, and the net charges of O5, O7, and O11 atoms are positive, the Mg-bearing ettringite does not exist by the structure of ettringite. The bond orders of Zn and Mn atoms, and the covalent bond order of Zn-O and Mn-O bond in Zn- and Mn-bearing ettringites are higher than these of Ca and Ca-O bond in ettringite, so we can predict that the bond of Zn- and Mn-bearing ettringites is higher than ettringite.

Predictions on the formation and bond performance of some ettringites by a quantum chemistry method

Cheng, X. / Yu, J. / Liu, F. / Yue, Y. / Chang, J.

Mg-, Zn- and Mn-bearing ettringites are studied by a computational quantum chemistry method, the SCF-DV-X_alpha method (self-consistent-field discrete variation X_alpha method). Their bond order, population, net charge and covalent bond order are obtained. Because the bond order of the O5 atom in Mg-bearing ettringite is negative, and the net charges of O5, O7, and O11 atoms are positive, the Mg-bearing ettringite does not exist by the structure of ettringite. The bond orders of Zn and Mn atoms, and the covalent bond order of Zn-O and Mn-O bond in Zn- and Mn-bearing ettringites are higher than these of Ca and Ca-O bond in ettringite, so we can predict that the bond of Zn- and Mn-bearing ettringites is higher than ettringite.

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Title:

Predictions on the formation and bond performance of some ettringites by a quantum chemistry method

Additional title:

Vorhersagen zu Bildung und Bindungsverhalten einiger Ettringite mit einer quantenchemischen Methode

Contributors:

Cheng, X. (author) / Yu, J. (author) / Liu, F. (author) / Yue, Y. (author) / Chang, J. (author)

Published in:

Cement and Concrete Research ; 27 ; 1085-1092

Publication date:

1997

Size:

8 Seiten, 1 Bild, 6 Tabellen, 6 Quellen

ISSN:

DOI:

https://doi.org/10.1016/S0008-8846(97)00091-4

Type of media:

Article (Journal)

Type of material:

Print

Language:

English

Keywords:

Calciumaluminatsulfathydrat , kovalente Bindung , Fremdatomzusatz , chemische Bindung , Modell , Berechnung , Strukturbindungsart , Quantenmessung , Chemie , Festkörperphysik , Kristallchemie , Kristallgitter

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