Advances in Powder and Ceramic Materials Science: Advances in Ceramic Materials and Processes III
Sponsored by: TMS Extraction and Processing Division, TMS Materials Processing and Manufacturing Division, TMS: Materials Characterization Committee, TMS: Powder Materials Committee
Program Organizers: Bowen Li, Michigan Technological University; Dipankar Ghosh, Old Dominion University; Eugene Olevsky, San Diego State University; Kathy Lu, University of Alabama Birmingham; Faqin Dong, Southwest University of Science and Technology; Jinhong Li, China University of Geosciences; Ruigang Wang, Michigan State University; Alexander Dupuy, University of Connecticut
Wednesday 8:30 AM
March 22, 2023
Room: 30A
Location: SDCC
Session Chair: Kathy Lu, University of Alabama Birmingham
8:30 AM Introductory Comments
8:35 AM Invited
Selective Extraction of TiO2 from Spent SCR Catalysts and Preparation of Fly Ash-based Photocatalysts: Xi Qian1; Weihua Ao1; 1China University of Geosciences
V2O5-WO3/TiO2 is a commonly used catalyst for selective catalytic reduction process (SCR), and the toxic elements content can be harmful to the environment when they are abandoned. To improve the economic efficiency of recycling, the spent SCR catalyst is crushed and cleaned, then dissolved using concentrated H2SO4 to obtain the TiOSO4 precursor. It was then loaded onto the fly ash surface by adding ammonia and then roasted to produce a composite photocatalyst. It was found that this method allowed the selective separation of TiO2 from the spent SCR catalyst and the preparation of anatase TiO2. An excellent photocatalytic activity could be achieved according to a liquid-to-solid ratio of 7. At a TiO2 loading around 20 wt%, a degradation about 97% rhodamine B by 60 min UV photocatalysis was achieved. The method can be applied to SCR catalyst retrieval and the produced composite photocatalyst has a wide application prospect.
8:55 AM
Understanding Enhanced Thermal Stability in Zirconia-based Aerogels: Nathaniel Olson1; Jordan Meyer1; Haiquan Guo2; Frances Hurwitz3; Jamesa Stokes4; Jessica Krogstad1; 1University of Illinois at Urbana-Champaign; 2Universities Space Research Association; 3NASA Glenn Research Center (Retired); 4NASA Glenn Research Center
For lightweight, thermal insulation needs above 1000ºC, the high surface to volume ratios of ceramic-based aerogels are practically unparalleled. Yet realizing the full potential of aerogel-based thermal protection systems requires not only increased thermal stability, but also a broadened menu of stabilizing mechanisms. Here we will review our recent efforts to understand the impact of synthetic parameters and dopant chemistry on the evolution of zirconia-based ceramics. A broad parametric window for thermal stability is established, in which the more sensitive variable of composition has been probed. However, dopant chemistry is actually an aggregate for many closely related material parameters including surface energy, enthalpy of formation, each of which may contribute uniquely to aerogel destabilization. A truly predictive design framework for ceramic-based aerogels requires further decoupling of these underlying properties through systematic and comprehensive evaluation of thermodynamic properties.
9:15 AM
Modelling and Measuring Optical Properties of Polycrystalline Ceramics: Wenbo Zhou1; Meir Shachar1; Gottlieb Uahengo1; Javier Garay1; 1UCSD
Transparent polycrystalline materials like oxide ceramics are firmly established in optical–structural applications such as high toughness windows and are increasingly important in lasers and other photonic devices. Light transmission, absorption and diffraction heavily depend on their microstructure. We present modelling studies that demonstrate the effects of parameters such as absorption type (Lorentzian or Gaussian), scattering regime (Raleigh–Gans–Debye or Rayleigh), and optical path length on transmission spectra. We use the model to interpret experimental measurements and elucidate the effect of crystalline anisotropy, grain size on optical properties of the ceramics.
9:35 AM
Lithium vs. Sodium Solid State Batteries: Multiscale Modelling Methodology for Diffusion and NMR Properties in Li and Na Ceramics Solid Electrolytes: Mahmoud Attia1; Said Yagoubi2; Jean Paul Crocombette3; Thibault Charpentier2; 1CEA, CNRS, NIMBE; CEA, DEN, SRMP; 2CEA, CNRS, NIMBE; 3CEA, DEN, SRMP
Designing solid-state batteries requires efficient solid-state electrolytes that exhibit high ionic conduction. Herein, we aim to model Lithium diffusion, NMR and EIS (Electrochemical Impedance Spectroscopy) spectroscopic properties in doped-Li7La3Zr2O12 (Lithium Lanthanum Zirconium Oxide “LLZO”) ceramics-based garnets through multiscale simulations methods to harness short and long time and length scales from DFT, AIMD (ab-initio Molecular Dynamics) and KMC (Kinetic Monte Carlo) to define a methodology for understanding the impact of dopings have on Li+1 mobility in LLZO and to link the simulations to the spectroscopic measurements. We aim to develop KMC model, parameterized with inputs from MD, capable of predicting 7Li, 23Na and 27Al NMR properties. In-house code for Jump and density-based clustering analysis is employed to fully analyze Lithium trajectories. Standard DFT-GIPAW calculations are performed for predictions of MAS-NMR (Magic-Angle Spinning). Additionally, by adapting the methodology, sodium diffusion in NASICON (Na Super Ionic CONductors) and Scandium-doped NASICON is being investigated. Acknowledgements: Attia, M. is supported by the CEA NUMERICS program, which has received funding from the European Union’s Horizon 2020 research and innovation program under the Marie Sklodowska-Curie grant agreement No 800945.