Understanding the Reactivity of Dicalcium Silicate by Density Functional Theory

Seungchan Kim, Juhyuk Moon, Johann Plank

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

Ordinary Portland Cement (OPC) is a mixture consisting of various phases. Because of mineralogical complexity, the relationship between chemical reactivity of the mixture and each individual phase is still unanswered question. In this study, computational method based on Density Functional Theory (DFT) was applied to investigate the chemical reactivity of different polymorphs of dicalcium silicate crystals. At first, computationally generated dicalcium silicate crystals were geometrically optimized to achieve targeted convergence criteria for computing the total internal energy, lattice parameters, and atomic arrangement at 0K. The simulations performed explain well the thermodynamic stability as well as the synthesis temperatures of the different polymorphs of dicalcium silicate.

Original languageEnglish
Title of host publicationCurrent Topics and Trends on Durability of Building Materials and Components - Proceedings of the 15th International Conference on Durability of Building Materials and Components, DBMC 2020
EditorsCarles Serrat, Joan Ramon Casas, Vicente Gibert i Armengol
PublisherInternational Center for Numerical Methods in Engineering
Pages1143-1148
Number of pages6
ISBN (Electronic)9788412110180
DOIs
StatePublished - 2020
Externally publishedYes
Event15th International Conference on Durability of Building Materials and Components, DBMC 2020 - Virtual, Online, Spain
Duration: 20 Oct 202023 Oct 2020

Publication series

NameCurrent Topics and Trends on Durability of Building Materials and Components - Proceedings of the 15th International Conference on Durability of Building Materials and Components, DBMC 2020

Conference

Conference15th International Conference on Durability of Building Materials and Components, DBMC 2020
Country/TerritorySpain
CityVirtual, Online
Period20/10/2023/10/20

Keywords

  • Density functional theory
  • Dicalcium silicate
  • Ordinary Portland Cement
  • Reactivity

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