WEB DFT modeling of Raman spectra for binder componentsWednesday (23.09.2020) 10:55 - 11:10 M: Modelling and Simulation 1 Part of:
A current challenge within the ceramics and materials science community is the development of zero-defect materials while causing as little ecological harm as possible during their production. As an example, carbon-bonded alumina foam filters are investigated with respect to their ability to remove non-metallic inclusions from molten steel. Binders containing mixtures of lactose and tannin might play an important role for the success of this removal process, and they have the advantage of being more environmentally friendly than previous binder materials. Raman spectra showcase the vibrational properties of the systems and can be used to identify the normal modes and carbon cluster sizes within the binder. In the present work, density functional theory (DFT) is applied in order to simulate the Raman spectra of binder components. The results are then compared to experimental spectra for the pure components as well as for the full binder system to facilitate the interpretation of these experiments.