Symmetry-Induced Stability in Alkali-Doped Calcium Silicate Hydrate

V. Ongun Özçelik, Nishant Garg, Claire Emily White

Research output: Contribution to journalArticlepeer-review

12 Scopus citations


CO2 emissions originating from the construction industry have a significant impact on global warming where the production of ordinary Portland cement clinker is responsible for ∼8% of all human-made CO2. Alkali-doped calcium silicate hydrate (C-S-H) is a critical silicate material in industry since the use of blended cements and alkali-activated materials in construction can substantially reduce human-made CO2 emissions. However, the effect of alkali doping (Na and K) on the long-term stability and associated durability of C-S-H remains an open question. Here, using first-principles quantum chemistry calculations on the model crystalline phase clinotobermorite, we show that there is a strong interplay between the thermodynamic stability of alkali-doped C-S-H and the symmetry of the alkali atoms in the structure. Our results reveal that a symmetrical distribution of alkali atoms leads to a higher stability value such that stable structures with moderate alkali concentrations can be obtained provided that the alkali atoms are allowed to settle into a symmetrical distribution. We show the associated structural mechanisms of this stability by calculating the migration barriers of alkali atoms within the material, the electronic charge distribution in the material, and the variation of basal spacing by using both computational methods and X-ray diffraction analysis.

Original languageEnglish (US)
Pages (from-to)14081-14088
Number of pages8
JournalJournal of Physical Chemistry C
Issue number22
StatePublished - Jun 6 2019

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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