Berlin 2015 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 17: Postersession I

MM 17.24: Poster

Monday, March 16, 2015, 18:00–20:00, Poster E

Atomistic simulations of materials relevant for nuclear waste management — •Yaqi Ji, George Beridze, Yan Li, and Piotr Kowalski — Institute of Energy and Climate Research: IEK-6 Nuclear Waste Management and Reactor Safety, Forschungszentrum Jülich, Jülich, Germany

Safe management of nuclear waste represents a challenge for nuclear energy utilizing countries. Thus, a significant research effort has been devoted to investigate the potential solid nuclear waste forms in which radionuclides could be immobilized under repository conditions and stored for even geological times. The goal of such research is the full characterization of properties of these materials upon incorporation of actinides into their crystalline structures. One challenge related to the atomistic modelling of these strongly correlated materials is the proper description of their electronic structure. In that aspect we present our results on benchmarking the DFT+U method for derivation of the thermochemical properties of actinide-bearing molecular compounds and solids [1] and its application to the computer-aided characterization of the potential disposal waste form materials such as monazite-type ceramics (LnPO₄) and pyrochlore [2,3]. In particular we will present results of investigation of the thermodynamic stability of these ceramics [3] under potential repository conditions and simulations of radiation damage effects in these materials.

[1] Beridze. G. & Kowalski, P. M., J. Phys. Chem. A. in press (DOI: 10.1021/jp5101126) [2] Blanca-Romero, A. et al, J. Comput. Chem. 35, 1339 (2014). [3] Li, Y. et al., J. Solid State Chem. 220,137 (2014).