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

TitlePredicting Electronic Structure in Tricalcium Silicate Phases with Impurities Using First-Principles
Publication TypeJournal Article
Year of Publication2015
AuthorsSaritas, K, Ataca, C, Grossman, JC
JournalJournal of Physical Chemistry C
Volume119
Issue9
Pagination5074 - 5079
Date Published2015/03/05/
Abstract

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.