Quantum mechanical metric for internal cohesion in cement crystals.

ABSTRACT: 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 kno

SUBMITTER: Dharmawardhana CC 

PROVIDER: S-EPMC4256593 | biostudies-literature | 2014 Dec

REPOSITORIES: biostudies-literature