Modeling of influence of lithium vacancy on thermal conductivity in lithium aluminate

Abstract The effects of temperature and Li-vacancy concentration on the thermal conductivity of LiAlO 2 were studied using molecular dynamics simulation. The simulation results well reproduced the reported experimental observation that thermal conductivity decreases as temperature increases. However, the calculated values displayed some discrepancies from the experimental values obtained at high temperatures. Regarding the effect of Li vacancy, the thermal conductivities of systems containing 0.39 and 0.78 at.% of Li vacancies were evaluated. The thermal conductivity decreased a little as the Li-vacancy concentration increased.