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Research Area Materials Science
Principal Investigator(s) Matthias Krack
  • Paul Scherrer Institut (PSI), Switzerland


The world-wide growing demand for energy and in particular electric energy has revived the interest in nuclear energy. Many countries have already extended the scheduled time of operation for their nuclear power plants in consideration of the expected energy supply gap. Even the construction of new and more advanced (Generation III and III+) nuclear power plants is planned, because longer operation times of old plants alone are insufficient to bridge the gap and might also raise safety concerns. Moreover, due to the global warming low CO2 emission has become an important issue for the design of new power plants and nuclear power plants fulfill this condition very well. Uranium dioxide (UO2) is the main component of the currently employed nuclear fuels. An in-depth knowledge about the fuel material and its behaviour under various conditions is crucial to ensure the safe operation of nuclear power plants. However experiments with hot materials are difficult and very costly. Alternatively, computer simulations can be employed nowadays to investigate the nanostructure and the structural dynamics of fuel materials like UO2. In the proposed project we plan to investigate UO2 using an electronic structure method based on density functional theory (DFT). Finite temperature molecular dynamics (MD) simulations will be performed at DFT level to deliver insights from first principles into the structural and dynamical behaviour of pristine and defective UO2 at the atomic level. The CP2K program package ( will be employed for the study which has already proven to run on parallel supercomputers with high efficiency. The proposed activity will be performed in the framework of the EU FP-7 project F-BRIDGE.

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