Intrinsically Low Thermal Conductivity in the Most Lithium-Rich Binary Stannide Crystalline Li5Sn

Zhen Tong, Traian Dumitrică, Thomas Frauenheim

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

Using ab initio lattice dynamics and a unified heat transport theory, we compute the lattice thermal conductivity (κL) of Li5Sn, a newly synthesized crystalline material for Li-ion batteries. The weak bonding in the Li-rich environment leads to significant softening of the optical phonon modes, temperature-induced hardening, and strong anharmonicity. This complexity is captured in the particle-like and glass-like components of κL by accounting for the temperature-dependent interatomic force constants acting on the renormalized phonon frequencies and three- and four-phonon scatterings contributing to the phonon lifetime. We predict very low room-temperature κL values of 0.857, 0.599, and 0.961 W/mK for the experimental Cmcm phase and 0.996, 0.908, and 1.385 W/mK for the theoretically predicted Immm phase along the main crystallographic directions. Both phases display complex crystal behavior with glass-like transport exceeding 20% above room-temperature and an unusual κL temperature dependence. Our results can be used to inform system-level thermal models of Li-ion batteries.

Original languageEnglish (US)
Pages (from-to)8139-8144
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume14
Issue number36
DOIs
StatePublished - Sep 14 2023
Externally publishedYes

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Publisher Copyright:
© 2023 American Chemical Society.

PubMed: MeSH publication types

  • Journal Article

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