Molecular-dynamics simulation of threshold displacement energies in lithium aluminate

Abstract Threshold displacement energies in LiAlO 2 were evaluated using molecular dynamics technique. A pairwise potential model was adopted for simplicity, with reliance on high ionicity of LiAlO 2 . In all the three elements, the threshold displacement energy varied considerably depending on the displacement direction of the primary knock-on atom. The average displacement energies of Li, O and Al over 342 displacement directions were evaluated to be 22, 37 and 84 eV, respectively. The order of these values are consistent with the number of generated defects in displacement cascade simulation with initial PKA energy of 1–5 keV, where the number of generated defects was the largest in Li and the smallest in Al in proportion to the number of atoms included in the system, regardless of the initial PKA energy.