.png){kind=icon}
Return
Designing shape-memory-like microstructures in intercalation materials
.png){kind=icon}
OA
AI
DOI：10.1016/j.actamat.2023.118879.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
During the reversible insertion of ions, lattices in intercalation materials undergo structural transformations. These lattice transformations generate misfit strains and volume changes that, in turn, contribute to the structural decay of intercalation materials and limit their reversible cycling. In this paper, we draw on insights from shape-memory alloys, another class of phase transformation materials, that also undergo large lattice transformations but do so with negligible macroscopic volume changes and internal stresses. We develop a theoretical framework to predict structural transformations in intercalation compounds and identify crystallographic design rules necessary for forming shape-memory-like microstructures in intercalation materials. We use our approach to systematically screen open-source structural databases comprising n > 5000 pairs of intercalation compounds. We identify candidate compounds, such as LixMn2O4 (Spinel), LixTi2(PO4)3 (NASICON), that approximately satisfy the crystallographic design rules and can be precisely doped to form shape-memory-like microstructures. Throughout, we compare our analytical results with experimental measurements of intercalation compounds. We find a direct correlation between structural transformations, microstructures, 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.
Keywords:
Phase transformation
Intercalation material
Crystallography
Journal
IF:
9.3
Papers:
2.0W
Citations:
12.9W
Organization
Cited Papers
Doping-Induced Pre-Transformation to Extend Solid-Solution Regimes in Li-Ion Batteries.png)
ACS ENERGY LETTERS
ACS ENERGY LETTERSIF18.2
PREAI
ShareSaveShareSaveX-ray spectra and electronic structure of Li x NbO2 superconductor and other niobium oxide compounds
PREAI
ShareSaveShareSave
ShareSaveCommentary: The Materials Project: A materials genome approach to accelerating materials innovationAPL MATERIALSOAAI
APL MATERIALSIF4.5
OAAIShareSaveShareSave
View more