Origin of fast ion diffusion in super-ionic conductors

By Xingfeng He, Yizhou Zhu, Yifei Mo. Nature Communications, 2017

831 citations recorded by the source corpus.

Super-ionic conductor materials have great potential to enable novel technologies in energy storage and conversion. However, it is not yet understood why only a few materials can deliver exceptionally higher ionic conductivity than typical solids or how one can design fast ion conductors following simple principles. Using ab initio modelling, here we show that fast diffusion in super-ionic conductors does not occur through isolated ion hopping as is typical in solids, but instead proceeds through concerted migrations of multiple ions with low energy barriers. Furthermore, we elucidate that the low energy barriers of the concerted ionic diffusion are a result of unique mobile ion configurations and strong mobile ion interactions in super-ionic conductors. Our results provide a general framework and universal strategy to design solid materials with fast ionic diffusion. Ab initioatomistic modelling reveals that fast ion diffusion in super-ionic conductors is mediated by concerted migration of multiple ions. On the basis of this understanding, a universal strategy for designing fast ion conductors is proposed and demonstrated.

Subfields: Catalysis, Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/b2638581462818f6b2d1305fa227a28a7c9117a6

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Catalysis

1. Yifei Mo

In Electrical and Electronic Engineering

1. Qiang Bai
2. Adelaide M. Nolan
3. W. Zeier
4. Yizhou Zhu
5. Yifei Mo
6. Xingfeng He
7. Thorben Krauskopf
8. Saneyuki Ohno

In Materials Chemistry

1. Qiang Bai
2. Adelaide M. Nolan
3. Xingfeng He
4. Yizhou Zhu
5. Yifei Mo
6. W. Zeier
7. Thorben Krauskopf
8. A. Banik

Citations in the corpus

• Statistical variances of diffusional properties from ab initio molecular dynamics simulations (2018, neutral): “Neff is calculated as Neff 1⁄4 maxΔt TMSD Δt ð Þ 1⁄2 a2 ; (9)”
• Computation-Accelerated Design of Materials and Interfaces for All-Solid-State Lithium-Ion Batteries (2018, methodology): “The diffusivity, ionic conductivity, and activation energy (Ea) calculated from AIMD simulations have achieved excellent agreement with the experiments for many SIC materials, including LGPS, LLZO, and LATP.(23,34,38,39,62,70) For example, a Li ionic conductivity of 10–14 mS cm 1 and an activation e”
• Materials design of ionic conductors for solid state batteries (2020, background): “Theoretical studies on LATP revealed an elongated probability density around the Li2 site, also hinting at occupied Li3 positions [44].”