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| Home > Publications database > Characterization of Ceramics Nuclear Waste Forms: Advantage of Joint Experimental and Computational Studies |
| Conference Presentation (Invited) | FZJ-2017-03624 |
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2017
Abstract: Direct deep geological disposal of spent nuclear fuel and vitrified high level waste is foreseen as a long term solution for management of nuclear waste that is accumulated world-wide. Significant interdisciplinary research effort is thus devoted to the development of scientific basis of conditioning of long-lived radionuclides and their safe disposal under future repositories conditions. One of the investigated topics is the durable nuclear waste forms. Because of their enhanced resistance to the radiation damage, ceramic materials such as lanthanide orthophosphates (LnPO4 monazite) or pyrochlore (eg. Ln2Zr2O7) are considered for such purposes as radionuclide immobilization matrices [1,2]. Before such materials are potentially used in the nuclear waste management, their physical, chemical and thermodynamic properties that determine their long-time behavior under repository conditions must be well characterized and understood. In Nuclear Waste Management part of the Institute of Energy and Climate Research (IEK-6) at Forschungszentrum Juelich (Research Centre Juelich) in Germany we contribute to such a research by a combination of various experimental approaches and the high performance computing-aided atomistic modeling techniques [3]. On the computational side we utilize the most powerful supercomputing resources and state-of-the-art ab initio methods of quantum chemistry and computational materials science to provide a unique atomic-scale insight on the radionuclide-involving processes that determine the properties and long time performance of ceramic materials as prospective nuclear waste host materials. In this contribution we will discuss various joint experimental and computational investigation of monazite- and pyrochlore-type ceramic materials. We will show a selection of the results of our recent successful investigation of the structural [4,5], the thermochemical [4,6] and the thermodynamic [7-9] parameters of these materials as well as the results of direct simulation of the radiation damage cascades that are supported by the experimental data on the irradiation of these ceramics [10]. We will show that a joint computational and experimental approach leads to a superior characterization of ceramic nuclear waste forms, which could not always be obtained by independent investigations.1. R. C. Ewing & L. Wang, Reviews in Mineralogy & Geochemistry 48, 673–699 (2002).2. R. C. Ewing, et al, J. Appl. Phys. 95, 5949 (2004).3. P. M. Kowalski et al., Nuclear Instruments and Methods in Physics Research B. 393, 68-72 (2017)4. A. Blanca-Romero, The Journal of Computational Chemistry 35, 1339 (2014)5. Y. Li, et al., Scripta Materialia 107, 18-21 (2015).6. S. Finkeldei et al., Acta Materialia 25, 166-176 (2017).7. Y. Li et al., The Journal of Solid State Chemistry 220, 137 (2014)8. P. M. Kowalski & Y. Li, Journal of the European Ceramic Society, 36, 2093-2096 (2016).9. P. M. Kowalski et al., Journal of Nuclear Materials, 464, 147–154 (2015)10. Y. Ji, Nuclear Instruments and Methods in Physics Research B. 393, 54-58 (2017)
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