3 years ago

Stress-Mediated Enhancement of Ionic Conductivity in Fast-Ion Conductors

Stress-Mediated Enhancement of Ionic Conductivity in Fast-Ion Conductors
Claudio Cazorla, Arun K. Sagotra
Finding solid-state electrolytes with high ionic conductivity near room temperature is an important prerequisite for developing all-solid-state electrochemical batteries. Here, we investigate the effects of point defects (vacancies) and biaxial stress on the superionic properties of fast-ion conductors (represented by the archetypal compounds CaF2, Li-rich antiperovskite Li3OCl, and AgI) by using classical molecular dynamics and first-principles simulation methods. We find that the critical superionic temperature of all analyzed families of fast-ion conductors can be reduced by several hundreds of degrees through the application of relatively small biaxial stresses (|σ| ≤ 1 GPa) on slightly defective samples (cv ∼ 1%). In AgI, we show that superionicity can be triggered at room temperature by applying a moderate compressive biaxial stress of ∼1 GPa. In this case, we reveal the existence of a σ-induced order–disorder phase transition involving sizable displacements of all the ions with respect to the equilibrium lattice that occurs prior to the stabilization of the superionic state. In CaF2 and Li3OCl, by contrast, we find that tensile biaxial stress (σ < 0) favors ionic conductivity as due to an effective increase of the volume available to interstitial ions, which lowers the formation energy of Frenkel pair defects. Our findings provide valuable microscopic insight into the behavior of fast-ion conductors under mechanical constraints, showing that biaxial stress (or, conversely, epitaxial strain) can be used as an effective means to enhance ionic conductivity.

Publisher URL: http://dx.doi.org/10.1021/acsami.7b11687

DOI: 10.1021/acsami.7b11687

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.