Fig. 1: Structural integrity and validation of LiAlO2 and LiAl5O8 crystals through RDF and XRD analysis.
From: Molecular dynamics study of grain boundaries as defect sinks under irradiation in LiAlO2 and LiAl5O8
RDF for a LiAlO2 and b LiAl5O8 highlighting the bond lengths with sharp peaks indicating that the structural integrity of the crystals are preserved after structure optimization. c Experimental XRD pattern of LiAlO₂, adapted from Jiang et al.41 (reprinted from ref. 48 with permission from Elsevier) showing diffraction peaks obtained between 10° and 65°. Key peaks are highlighted for comparison with simulation results. d Virtual XRD pattern of LiAlO₂ generated using MD simulations. The alignment of prominent peaks with experimental data (black circles) demonstrates the ReaxFF potential’s capability to replicate the crystal structure accurately.
