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Best Poster Presentation Award for Mengli Sun et al.

at the Fall Meeting of the European Materials Research Society (E-MRS 2019)

The poster entitled

Spent Nuclear Fuel from Experiments and Atomistic Simulations

by M.Sun (1,2,3,4), V.L. Vinograd (1,2), E.V. Alekseev (1,2), P. Kegler (1,2), G. Murphy (1,2), T. Wang (4), B. Kenedy (5), Z. Zhang (6), K. Kvashnina (7), D. Bosbach (1,2), S. Jahn (4), P.M. Kowalski (1,2)

(1) Institute of Energy and Climate Research (IEK-6), Forschungszentrum Jülich, 52425 Jülich, Germany
(2) JARA High-Performance Computing, 52062 Aachen, Germany
(3) University of Cologne, Institute of Geology and Mineralogy, 50674 Köln, Germany
(4) School of Nuclear Science and Technology, Lanzhou University, Lanzhou 730000, China
(5) School of Chemistry, The University of Sydney, Sydney, NSW 2006, Australia
(6) Australian Nuclear Science and Technology Organization, Lucas Heights, NSW 2234, Australia
(7) Rossendorf Beamline at ESRF – The European Synchrotron, 38043 Grenoble Cedex 9, France

received the Best Poster Presentation Award at the E-RMS 2019 Fall Meeting (Symposium K: ET Nuclear materials under extreme conditions), held from September 16 to 19, 2019, at Warsaw, Poland.

C o n g r a t u l a t i o n s !

Abstract: HLW (High Level Nuclear Waste) is usually stored as spent nuclear fuel or vitrified glass. In order to provide a solid scientific basis of waste disposal we try to
understand the properties of various relevant materials, including waste and waste forms along with their long-term performance. Here, we report the results of joint
atomistic modeling and experimental efforts of spent nuclear fuel/HLW related materials such as nuclear glass and UO2-based model systems. Vitrification into
borosilicate glass is a widely used process for long-term storage of the spent nuclear fuel. In order to understand the physical and chemical properties of glass
waste forms and their changes under irradiation conditions we have performed a series of measurements and simulations of elastic moduli, hardness and internal
energies of series of irradiated borosilicate glasses. Both experimental and simulation results show significant change (decrease) of Young’s modulus and hardness
of borosilicate glasses and amorphization at ~0.1 dpa (displacements per atom). The molecular dynamics simulations of the irradiation process indicate significant
changes in volume and stored energy, which are B/Si content dependent. We also applied atomistic simulations to investigate the behavior of Cr (fission product) in
the UO2 matrix and the properties of uranium-based secondary phases. We show the simulated doping geometries and oxidation state of Cr, the limit of the Cr
solubility in the host matrix, electronic states of the mixed U-oxides as well as the properties of the O-depleted MUO4-x (M=Ca,Sr) phases.