| Abstract Scope |
Magnesium oxide (MgO) is a radiation-tolerant ceramic for inert-matrix fuels, making its defect response under irradiation important to nuclear materials design. Here, we investigate crystallographic-orientation-dependent damage evolution in MgO single crystals by combining LAMMPS molecular dynamics simulations with ion-irradiation experiments. Simulations resolve orientation-dependent displacement cascades, defect production, recombination, and residual defect configurations under the irradiation. Experimentally, irradiated MgO single crystals are analyzed using Rutherford backscattering spectrometry/channeling (RBS/C), transmission electron microscopy (TEM), x-ray diffraction (XRD), and UV-Vis spectroscopy to quantify lattice disorder, defect structures, strain evolution, and optically active defect centers. By correlating atomistic defect pathways with experimental signatures, this work clarifies how crystallographic orientation governs damage accumulation and recovery in MgO, providing mechanistic insight for radiation-tolerant oxide ceramics in advanced nuclear technologies. |