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Simulation of Uranium Dioxide Surfaces

Project SIMUDS
Research Area Materials Science
Principal Investigator(s) Dr. Matthias Krack
  • University of Zurich, Switzerland
  • Paul Scherrer Institut (PSI), Switzerland


Uranium dioxide (UO2) is the main nuclear fuel operated world wide in today’s light water reactors. A tremendous experience base has been accumulated over the years that allows efficient fuel exploitation up to high levels of burn-up. Irradiation experiments continue to be key elements in developing the necessary experience base. Unfortunately, irradiation experiments require very significant resources and time. Hence, approaches to reduce the experimental effort in favour of more computational analysis are very desirable. To this end the development, validation, and application of new computational tools exploiting the performance of current cutting-edge supercomputing facilities is required. In the proposed project we plan to investigate UO2 surfaces using a state-of-the-art electronic structure method based on density functional theory (DFT). In these unique calculations we will establish for the first time the structure and relative stability of various UO2 surfaces using hybrid functionals. These calculations will represent a benchmark for future work, and establish the value of our approach for this important class of materials. The CP2K program package ( will be employed for the study. The activity will be linked to the EU FP7 project F-BRIDGE (

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