Work

Lattice Compatibility and Energy Barriers in Intercalation Compounds

Year: 2025

Type: article

Abstract: We present a continuum model for symmetry-breaking phase transformations in intercalation compounds, based on Ericksen’s multiwell energy formulation. The model predicts the nucleation and growth of crystallographic microstructures in Li 2 Mn 2 O 4 —a representative intercalation compound—with twin boundary orientations and volume fractions that closely match experimental observations. Our chemomechanically coupled model not only generates geometrically accurate microstructures through energy minimization, but also reveals a subtle interplay between twinned domains and electrochemomechanical behavior. A key finding is that intercalation compounds satisfying specific compatibility conditions (e.g., λ 2 = 1 or | det U − 1 | = 0 ) show lower elastic energy barriers, require smaller driving forces, and display narrower voltage hysteresis loops. Furthermore, we show that twinned domains act as conduits for fast Li diffusion. These results establish quantitative design guidelines for intercalation compounds, which focuses on tailoring lattice deformations (rather than suppressing them) and reducing energy barriers to mitigate structural degradation and enhance the electrochemical performance of battery electrodes.

Source: PRX Energy

DOI: 10.1103/w6lw-cwbp

Authors: Delin Zhang, Ananya Renuka Balakrishna

Institutions: University of Southern California, University of California, Santa Barbara

Language: English

Topic: Advancements in Battery Materials

Subfield: Electrical and Electronic Engineering

Field: Engineering

Domain: Physical Sciences

SDG: Affordable and clean energy

Open Access status: diamond