Publication date: 10th April 2024
Rapid filament growth of lithium is limiting the commercialization of solid-state lithium metal anode batteries. Recent work demonstrates that lithium filaments grow into pre-existing or nascent cracks in the solid electrolyte, suggesting that increasing the fracture toughness of the solid electrolytes will inhibit filament penetration. It has been suggested that introducing residual compressive stresses at the surface of the solid electrolyte can provide this additional fracture toughness. [1] One of the ways to induce these residual compressive stresses is by exchanging lithium ions (Li+) with larger isovalent ions such as Na+, Ag+, K+. Here, we first present a multiscale modeling approach to predict the precursors for the ion-exchange process and optimize the macroscopic compressive stress due to the ion-exchange species, concentration, and depth. Due to the complexity of solid electrolyte lattices, the first step is to evaluate the favorable lattice sites for the ion-exchanged dopant ions with density functional theory (DFT) calculations. The diffusion coefficient is then computed as a function of temperature and pressure for different dopant concentrations. The volume expansion coefficient is also predicted by DFT calculations. Based on these predicted parameters, a coupled diffusion-induced stress continuum model is constructed to predict the concentration profile of the exchanged ions (i-ion), based on the diffusion coefficient of i-ion and the chemical expansion coefficient values obtained from both DFT-based calculations. [2] Among the isovalent dopants, the Ag ion-exchanged lithium lanthanum zirconium oxide (LLZO) is shown to induce compressive stress and improve the critical current density (CCD) in symmetric Li cells. How to induce residual compressive stresses while balancing the Li-ion diffusion tradeoff will be discussed.
We acknowledge the support from DOE/Battery500 Consortium.
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