Modelling radiation damage in spinel oxides

2018-07-24T09:19:00Z (GMT) by Dnyansingh Bacorisen
In this thesis, defect formation by a radiation event in the normal MgAl2O4 was investigated using molecular dynamics (MD) simulations. The mechanisms and activation barriers for point defects to diffuse were determined using temperature accelerated dynamics (TAD). The role of cation inversion on defect formation and defect diffusion in spinel-structured oxides was analysed by performing the simulations in three spinels: the normal MgAl2O4, the half-inverse MgGa2O4 and the fully inverse MgIn2O4. The methodology employed in this thesis can be utilised for simulations in other ionic materials. [Continues.]