Regensburg 2022 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 2: Computational Materials Modelling: Energy Materials
MM 2.9: Talk
Monday, September 5, 2022, 12:30–12:45, H44
Atomistic Simulation Study of Li-Aluminosilicate Glass Scintillators — •El Mehdi Ghardi, Prince Rautiyal, Fiona Pearce, Anita Crompton, Lee Evits, Simon Middleburgh, William Lee, and Michael Rushton — Nuclear Futures Institute, Bangor University, Gwynedd, LL57 2DG, United Kingdom
Radiation sensors are an important enabling technology in a number of fields, such as medicine, research, energy, military and homeland security. Glass base scintillators have been in use for more than 50 years and offer some benefits including their ability to respond to different types of radiation, and to be formed into various shapes. There is, however the possibility to discover and improve glass scintillators. With this in mind, this work provides insight from atomic scale simulations on the cerium doped Li-Aluminosilicate (SiO2−Al2O3−MgO−Li2O−Ce2O3) glass scintillators. Three glass compositions were studied using Molecular Dynamics (MD) and Density functional Theory (DFT) to investigate the effect of the ratio R=([Al2 O3])/([MgO]+[Li2 O]) (with R= [0.3, 0.8 and 2]) on structural, electronic and optical properties. The effect of R on the complex structure of the system of interest was mainly associated to the increase of Q4 population that replaced Q3’s within the network, while electronic mid gap defects were found to be present when R < 1. The optical properties including absorption coefficients and energy loss spectra are calculated and analysed based on the electronic structures.