Predicting Electronic Structure in Tricalcium Silicate Phases with Impurities Using First-Principles

Tricalcium silicate (Ca3SiO5) is heavily
used in industry as it is the most predominant constituent in Portland
cement clinkers. In this work, using ab-initio calculations, we assess
the ability of a large selection of substitutions to modify the electronic
structure in the M3 polymorph of tricalcium silicate. We demonstrate
the relation between electronic structure, hybridization of the impurity
orbitals, and charge transfer from impurity atoms to the bulk material.
Our work suggests that charge localization upon introducing impurities
can passivate the reactive sites and several such substitutions are
identified.