Sintering of alumina nanoparticles: comparison of interatomic potentials, molecular dynamics simulations, and data analysis

Sintering of alumina nanoparticles is interest both from the view fundamental research as well for industrial applications. Atomistic simulations are tailor-made understanding and predicting time- temperature-dependent sintering behaviour. However, quality predictability such analysis strongly dependent on performance underlying interatomic potentials. In this work, we investigate benchmark four empirical potentials discuss resulting properties drawbacks based experimental density functional theory data literature. The potentials, which have different origins formulations, then used in molecular dynamics to perform a systematic study process. To analyse results, develop number tailored approaches that able characterise quantify Subsequently, disparities behaviour predicted by critically discussed. Finally, conclude providing explanations differences together with recommendations alumina.