April 22 - 26, 2024
Seattle, Washington
May 7 - 9, 2024 (Virtual)

Event Supporters

2024 MRS Spring Meeting
ES03.05.02

Electronic Paddle-Wheels Facilitate Transport in Solid-State Ionic Conductors

When and Where

Apr 24, 2024
11:00am - 11:15am
Room 423, Level 4, Summit

Presenter(s)

Co-Author(s)

Richard Remsing1

Rutgers University1

Abstract

Richard Remsing1

Rutgers University1
Solid-state ionic conductors (SSICs) are promising alternatives to liquid electrolytes in energy storage technologies. The rational design of SSICs and ultimately their deployment in battery technologies requires a thorough understanding of their ion conduction mechanisms. In SSICs containing molecular ions, molecular rotations couple to translational diffusion to create a “paddle-wheel” effect that facilitates conduction. This paddle-wheel mechanism explains many important features of molecular SSICs. However, we lack a similarly detailed explanation for anharmonic lattice dynamics and ion conduction in SSICs composed of monatomic ions. I will discuss our recent theoretical work that provides such an explanation. We predict that ion conduction in many SSICs involves “electronic paddle-wheels,” in which localized lone pair electrons rotate, and these rotations couple to and facilitate ion diffusion. After discussing our evidence from simulation results, I will make analogies to molecular SSICs and argue that the electronic paddle-wheel mechanism creates a unifying principle for understanding ion conductivity in both monatomic and molecular materials. We anticipate that a predictive understanding of electron paddle-wheels in ionic conduction can be leveraged to create design principles for engineering solid-state electrolytes from the electronic level on up.

Keywords

electronic structure

Symposium Organizers

Pieremanuele Canepa, University of Houston
Robert Sacci, Oak Ridge National Lab
Howard Qingsong Tu, Rochester Institute of Technology
Yan Yao, University of Houston

Symposium Support

Gold
Neware Technology LLC

Bronze
Toyota Motor Engineering and Manufacturing North America

Session Chairs

Pieremanuele Canepa
Richard Remsing

In this Session