Anharmonic lattice dynamics of superionic lithium nitride

Gabriel Krenzer, Chang-Eun Kim, Kasper Tolborg, Benjamin Morgan, Aron Walsh

Research output: Contribution to journalArticlepeer-review

9 Citations (SciVal)


Superionic crystals reach an ionic conductivity comparable to liquid electrolytes following a superionic transition at high temperature. The physical mechanisms that lead to this behaviour remain poorly understood. It has been proposed that superionic transitions are accompanied by the breakdown of specific phonon modes linked to characteristic diffusion processes. Any changes in vibrational properties across the superionic transition may therefore provide insights into the underlying physics of this phenomenon. Here, we apply a combination of lattice dynamics and ab initio molecular dynamics to probe the vibrational properties of the archetypal superionic conductor Li3N. We assess harmonic, quasi-harmonic, and anharmonic descriptions of the phonons. The harmonic and quasi-harmonic models show no change in features across the superionic transition. The anharmonic model, however, exhibits a breakdown for all modes. The implications for developing lattice-dynamics-based descriptors for superionic conductors are discussed. This journal is

Original languageEnglish
Pages (from-to)2295-2304
Number of pages10
JournalJournal of Materials Chemistry A
Issue number5
Early online date19 Oct 2021
Publication statusPublished - 7 Feb 2022

Bibliographical note

Publisher Copyright:
© The Royal Society of Chemistry.

ASJC Scopus subject areas

  • General Chemistry
  • Renewable Energy, Sustainability and the Environment
  • General Materials Science


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