Modeling Radiation Induced Degradation of Lattice Thermal Conductivity

Sammanfattning: Nuclear power technology is currently experiencing a revolutionary development process and its utilization is researched and debated throughout the world whereas sustainability is one of the most important topics in the material science arena. Some components in a nuclear power plant are subject to an irradiating environment which will cause significant damage to the material over time. Thus, it is of utmost importance that the affected materials are well designed for enduring such conditions because of the extensive lifetime of a nuclear power plant. The highly energetic particles that are inherent with nuclear reactions will generate point defects in the microstructure of the material which will alter its macroscopic behavior. Managing heat is crucial in a nuclear power plant and therefore this thesis is devoted to modeling the degradation effect on the lattice thermal conductivity as a result of the point defects, and to establish the intervening relation. This is achieved by ab initio simulations on supercells where the quantum-mechanical forces are calculated with density functional theory and with the generalized gradient approximation for the exchange-correlation term. The phonon Boltz- mann equation is solved by linearization and by using the relaxation-time ap- proximation which allows the lattice thermal conductivity to be calculated for the model. The phonon band modes and the phonon density of states is examined as well. To date there are no reports currently found in the literature where this topicis approached with similar methods.