Active Site Analysis

How is ion diffusion calculated? G Ceder interprets classic Nature Materials data

Ion diffusion is a type of calculation frequently used in papers on solid-state electrolytes, positive and negative electrode materials, and interfacial transport. The ion diffusion energy barrier, as commonly discussed, essentially calculates how high an energy peak an ion needs to traverse along the lowest energy path to move from one stable position to another. The smaller this value, the easier the ion typically migrates, and the faster the diffusion.