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Molecular Dynamics

Missouri University of Science and Technology

Masters Theses

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Investigation Of Defect Production And Displacement Energies In Wurtzite Aluminum Nitride, Sean Anderson Jan 2023

Investigation Of Defect Production And Displacement Energies In Wurtzite Aluminum Nitride, Sean Anderson

Masters Theses

"Aluminum Nitride is an active element of sensors that monitor the performance and well-being of the nuclear reactors due to its piezoelectric properties. Yet, the variations of its properties under irradiation are largely unexplored. We report the results of the molecular dynamics simulations of the structural changes in AlN under irradiation via the knock-on atom technique. By creating and evolving the irradiation cascades due to energetic particle interaction with the atom of the crystalline lattice we determine the rate of the defect production as a function of the deposited energy. Further, we determine a displacement energy, a key characteristic that …