Fig. 4

Investigation of radiation-induced thermal transport degradation in LiAlO₂ and LiAl₅O₈. (a) The simulation setup consists of a 15 nm × 15 nm × 35 nm supercell containing ~ 500,000 atoms, into which a 40 keV PKA is introduced iteratively 10 times to simulate displacement cascades. (b) Formation of a vacancy cluster in LiAlO₂ following the second PKA event, illustrating local defect agglomeration. (c) Uniform defect distribution resulting from the damage accumulation carried out by Python code. (d) Defect annealing post 20 ps relaxation in simulation cells produced by damage accumulation algorithm in python. (e,f) Temporal evolution of cumulative Frenkel pair counts during successive PKA events for (e) LiAlO₂ and (f) LiAl₅O₈. (g) κ degradation as a function of displacement per atom (dpa), computed following each cascade event. (h) Comparison of κ reduction resulting from defect accumulation via artificial Frenkel pair insertion, confirming that LiAlO₂ is more susceptible to phonon scattering from point defects compared to the more structurally resilient LiAl₅O₈.