Simulation of ceramic materials relevant for nuclear waste management: Case of La1-xEuxPO4 solid solution

PM Kowalski and YQ Ji and Y Li and Y Arinicheva and G Beridze and S Neumeier and A Bukaemskiy and D Bosbach, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 393, 68-72 (2017).

DOI: 10.1016/j.nimb.2016.09.029

Using powerful computational resources and state-of-the-art methods of computational chemistry we contribute to the research on novel nuclear waste forms by providing atomic scale description of processes that govern the structural incorporation and the interactions of radionuclides in host materials. Here we present various results of combined computational and experimental studies on La1-xEuxPO4 monazite- type solid solution. We discuss the performance of DFT + U method with the Hubbard U parameter value derived ab initio, and the derivation of various structural, thermodynamic and radiation damage related properties. We show a correlation between the cation displacement probabilities and the solubility data, indicating that the binding of cations is the driving factor behind both processes. The combined atomistic modeling and experimental studies result in a superior characterization of the investigated material. (C) 2016 Elsevier B.V. All rights, reserved.

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