Quantum Mechanical Metric for Internal Cohesion in Cement Crystals
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Issue Date
2014-12-05Author
Dharmawardhana, C. C.
Misra, Anil
Ching, Wai-Yim
Publisher
Nature Publishing Group
Type
Article
Article Version
Scholarly/refereed, publisher version
Metadata
Show full item recordAbstract
Calcium silicate hydrate (CSH) is the main binding phase of Portland cement, the single most important structural material in use worldwide. Due to the complex structure and chemistry of CSH at various length scales, the focus has progressively turned towards its atomic level comprehension. We study electronic structure and bonding of a large subset of the known CSH minerals. Our results reveal a wide range of contributions from each type of bonding, especially hydrogen bonding, which should enable critical analysis of spectroscopic measurements and construction of realistic C-S-H models. We find the total bond order density (TBOD) as the ideal overall metric for assessing crystal cohesion of these complex materials and should replace conventional measures such as Ca:Si ratio. A rarely known orthorhombic phase Suolunite is found to have higher cohesion (TBOD) in comparison to Jennite and Tobermorite, which are considered the backbone of hydrated Portland cement.
Description
This is the published version. Copyright 2014 Nature Publishing Group.
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Citation
Dharmawardhana, C. C., A. Misra, and Wai-Yim Ching. "Quantum Mechanical Metric for Internal Cohesion in Cement Crystals." Sci. Rep. Scientific Reports 4 (2014): 7332. doi:10.1038/srep07332.
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