Regensburg 2019 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 43: Frontiers of Electronic-Structure Theory: Focus on the Interface Challenge VI (joint session O/CPP/DS/TT)

CPP 43.9: Vortrag

Mittwoch, 3. April 2019, 17:00–17:15, H9

Global Trends in Calcium-Silicate-Hydrate Phases Identified by Infrared Spectroscopy and Density Functional Theory — •Mohammadreza Izadifar, Franz Königer, Andreas Gerdes, Christof Wöll, and Peter Thissen — Karlsruhe Institute of Technology (KIT), Institute of Functional Interfaces (IFG), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany

Building and construction industry are at the same time the backbone and the driving force of our modern society. Nearly all our today's technical infrastructure is based on cement-based materials. Detailed, spectroscopic investigations of model reactions on well-defined mineral substrates under UHV-conditions are largely lacking, thus prohibiting a validation of theoretical methods. Eight different Calcium-Silicate-Hydrate (CSH) phases, namely Tobermorite 14Å, Tobermorite 11Å, and Tobermorite 9Å, Wollastonite, Jaffeite, Jennite, γ-C2S, and α-C2SH, are calculated with the help of Density Functional Theory using the Vienna ab initio simulation package (VASP). First, we take care of the mechanical properties of the material. Our results revealed that Jaffeite, γ-C2S, and α-C2SH have a linear bulk modulus due to the monomer structure of silicate tetrahedra. Tobermorite 14Å and Jaffeite have the lowest and highest bulk modulus, respectively. In the second part, the optimized geometries allow for the precise calculations vibrational eigenmodes and frequencies by the force-constant (FC) approach. The proportions of C/S and H/C are major criteria for the classification of the calculated wavenumber of ν(Si-O) for all phases in our model system.