Classical Molecular Dynamics Simulation of Nuclear Fuel

Book · Sat Oct 10 00:00:00 EDT 2015

OSTI ID:1327172

Devanathan, Ram; Krack, Matthias; Bertolus, Marjorie

Molecular dynamics simulation is well suited to study primary damage production by irradiation, defect interactions with fission gas atoms, gas bubble nucleation, grain boundary effects on defect and gas bubble evolution in nuclear fuel, and the resulting changes in thermo-mechanical properties. In these simulations, the forces on the ions are dictated by interaction potentials generated by fitting properties of interest to experimental data. The results obtained from the present generation of potentials are qualitatively similar, but quantitatively different. There is a need to refine existing potentials to provide a better representation of the performance of polycrystalline fuel under a variety of operating conditions, and to develop models that are equipped to handle deviations from stoichiometry. In addition to providing insights into fundamental mechanisms governing the behaviour of nuclear fuel, MD simulations can also provide parameters that can be used as inputs for mesoscale models.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1327172
• Report Number(s): PNNL-SA-82914; KC0201020
• Resource Relation: Related Information: State of the Art Report on Multiscale Modeling of Nuclear Fuels, NEA/NSC/R/(2015)5:236-245
• Country of Publication: United States
• Language: English