Exploring Lithium Ion Journey in Solid Electrolytes: A Neural Network Approach

Scientists are always on the hunt for materials that can conduct ions really well. One great candidate is something called Li10GeP2S12, or LGPS for short. This stuff is super special because it can conduct ions like crazy. Researchers often use something called AIMD simulations to watch how lithium ions move around in LGPS. They've found that these ions can zip along a certain path really fast, like a highway, and also wander around in a 2D plane. But these simulations have some time limits.So, a team of scientists trained a special computer model called a deep potential (DP) model to help them study LGPS better. They ran a 300-nanosecond simulation using this model. Guess what? The structure of LGPS stayed super stable the whole time! Next, they looked at how the lithium ions move in both the 2D plane (in-plane diffusion) and the fast highway (in-channel diffusion). They found two paths in the 2D plane with energy barriers of 0. 23 eV and 0. 34 eV. For the highway path, the energy barrier was much lower, at only 0. 083 eV. This means lithium ions have an easier time moving along the highway. But even though one path in the 2D plane has a higher energy barrier, it's still a good option for ion movement.