Abstract Scope |
Lattices in intercalation materials undergo large structural transformations that contribute to their structural decay and limit their reversible cycling. By contrast, shape-memory alloys, another class of phase transformation materials, that also undergo large lattice transformations but do so with negligible volume changes and internal stresses. Motivated by this example, we analyze whether intercalation compounds can mimic shape-memory-like microstructures and thus mitigate chemo-mechanical challenges plaguing solid-state batteries today. To this end, we develop new structural transformation algorithms, screen open-source intercalation databases, and compare our analytical results with experimental measurements. We find candidate intercalation compounds that can be precisely doped to form shape-memory-like microstructures and find a direct correlation between structural transformations and increased capacity retention in these materials. These results, more generally, show that crystallographic designing of intercalation materials could be a novel route to discovering compounds that do not decay with continuous usage. |