• Arnaldsson, A., & Jonsson, H. (2006). A fast and robust algorithm for bader decomposition of charge density. Computational Materials Science, 36, 354.

    Article 

    Google Scholar
     

  • Bader, R. F. W. (1990). Atoms in molecules—A quantum teory. Oxford University Press.


    Google Scholar
     

  • Balonis, M., & Glasser, F. P. (2009). The density of cement phases. Cement and Concrete Research, 39(9), 733.

    Article 

    Google Scholar
     

  • Barnes, P., & Bensted, J. (2002). Structure and performance of cements. Boca Raton: CRC Press.

    Book 

    Google Scholar
     

  • Bensted, J. (1978). γ-dicalcium silicate and its hydraulicity. Cement and Concrete Research, 8(1), 73.

    Article 

    Google Scholar
     

  • Courtial, M., de Noirfontaine, M. N., Dunstetter, F., Gasecki, G., & Signes-Frehel, M. (2003). Polymorphism of tricalcium silicate in Portland cement: A fast visual identification of structure and superstructure. Powder Diffraction, 18(1), 7.

    Article 

    Google Scholar
     

  • Cuberos, A. J. M., De la Torre, Á. G., Martín-Sedeño, M. C., Moreno-Real, L., Merlini, M., Ordónez, L. M., & Aranda, M. A. G. (2009). Phase development in conventional and active belite cement pastes by Rietveld analysis and chemical constraints. Cement and Concrete Research, 39(10), 833.

    Article 

    Google Scholar
     

  • De la Torre, Á. G., De Vera, R. N., Cuberos, A. J. M., & Aranda, M. A. G. (2008). Crystal structure of low magnesium-content alite: Application to Rietveld quantitative phase analysis. Cement and Concrete Research, 38(11), 1261.

    Article 

    Google Scholar
     

  • Durgun, E., Manzano, H., Kumar, P., & Grossman, J. C. (2014). The characterization, stability, and reactivity of synthetic calcium silicate surfaces from first principles. The Journal of Physical Chemistry C, 118(28), 15214.

    Article 

    Google Scholar
     

  • Fukuda, K., & Taguchi, H. (1999). Hydration of α′L- and β-dicalcium silicates with identical concentration of phosphorus oxide. Cement and Concrete Research, 29(4), 503.

    Article 

    Google Scholar
     

  • Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G. L., Cococcioni, M., Dabo, I., Dal Corso, A., de Gironcoli, S., Fabris, S., Fratesi, G., Gebauer, R., Gerstmann, U., Gougoussis, C., Kokalj, A., Lazzeri, M., … Wentzcovitch, R. M. (2009). QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. Journal of Physics: Condensed Matter, 21(39), 395502.


    Google Scholar
     

  • Harada, T., Ohta, M., & Takagi, S. (1978). Effects of polymorphism of tricalcium silicate on hydration and structural characteristics of hardened paste. Yogyo Kyokai Shi, 86, 195.

    Article 

    Google Scholar
     

  • Huang, J., Valenzano, L., Singh, T. V., Pandey, R., & Sant, G. (2014). Influence of (Al, Fe, Mg) impurities on triclinic Ca3SiO5: Interpretations from DFT calculations. Crystal Growth & Design, 14(5), 2158.

    Article 

    Google Scholar
     

  • Moon, J., Yoon, S., & Monteiro, P. J. M. (2015). Mechanical properties of jennite: A theoretical and experimental study. Cement and Concrete Research. https://doi.org/10.1016/j.cemconres.2015.02.005

    Article 

    Google Scholar
     

  • Myers, R. J., Geng, G., Rodriguez, E. D., da Rosa, P., Kirchheim, A. P., & Monteiro, P. J. M. (2017). Solution chemistry of cubic and orthorhombic tricalcium aluminate hydration. Cement and Concrete Research, 100, 176.

    Article 

    Google Scholar
     

  • Plank, J. (2020). On the correct chemical nomenclature of C3S, tricalcium oxy silicate. Cement and Concrete Research, 130, 105957.

    Article 

    Google Scholar
     

  • Rejmak, P., Dolado, J. S., Aranda, M. A. G., & Ayuela, A. (2019). First-principles calculations on polymorphs of dicalcium silicate—Belite, a main component of Portland cement. The Journal of Physical Chemistry C, 123(11), 6768.

    Article 

    Google Scholar
     

  • Sanville, E., Kenny, S. D., Smith, R., & Henkelman, G. (2007). Improved grid-based algorithm for Bader charge allocation. Journal of Computational Chemistry, 28(5), 899.

    Article 

    Google Scholar
     

  • Saritas, K., Ataca, C., & Grossman, J. C. (2015). Predicting electronic structure in tricalcium silicate phases with impurities using first-principles. The Journal of Physical Chemistry C, 119(9), 5074.

    Article 

    Google Scholar
     

  • Tang, W., & Sanville, E. (2009). A grid-based bader analysis algorithm without lattice bias. Journal of Physics: Condensed Matter, 21, 084204.


    Google Scholar
     

  • Tao, Y., Zhang, W., Li, N., Wang, F., & Hu, S. (2019). Predicting hydration reactivity of Cu-doped clinker crystals by capturing electronic structure modification. ACS Sustainable Chemistry & Engineering, 7(6), 6412.

    Article 

    Google Scholar
     

  • Taylor, H. F. (1997). Cement chemistry. Thomas Telford.

    Book 

    Google Scholar
     

  • Wang, H., Leon, D., & Farzam, H. (2014b). C4 AF Reactivity—Chemistry and hydration of industrial cement. ACI Materials Journal, 111, 51686504.

    Article 

    Google Scholar
     

  • Wang, Q., Li, F., Shen, X., Shi, W., Li, X., Guo, Y., Xiong, S., & Zhu, Q. (2014a). Relation between reactivity and electronic structure for α′L-, β- and γ-dicalcium silicate: A first-principles study. Cement and Concrete Research, 57, 28.

    Article 

    Google Scholar
     

  • Wang, Q., Manzano, H., López-Arbeloa, I., & Shen, X. (2018). Water adsorption on the β-dicalcium silicate surface from DFT simulations. Minerals, 8, 386.

    Article 

    Google Scholar
     

  • Yu, M., & Trinkle, D. (2011). Accurate and efficient algorithm for Bader charge integration. The Journal of Chemical Physics, 134, 064111.

    Article 

    Google Scholar
     

  • Rights and permissions

    Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.

    Disclaimer:

    This article is autogenerated using RSS feeds and has not been created or edited by OA JF.

    Click here for Source link (https://www.springeropen.com/)