Quantum prediction of ultra-low thermal conductivity in lithium intercalation materials

Feng, Tianli; O'Hara, Andrew; Pantelides, Sokrates T.

doi:10.1016/j.nanoen.2020.104916

Title: Quantum prediction of ultra-low thermal conductivity in lithium intercalation materials

Journal Article · Sat May 23 00:00:00 EDT 2020 · Nano Energy

DOI:https://doi.org/10.1016/j.nanoen.2020.104916· OSTI ID:1632076

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Vanderbilt Univ., Nashville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Vanderbilt Univ., Nashville, TN (United States)

Lithium-intercalated layered transition-metal oxides, Li_xTMO_2, brought about a paradigm change in rechargeable batteries in recent decades and show promise for use in memristors, a type of device for future neural computing and on-chip storage. Thermal transport properties, although being a crucial element in limiting the charging/discharging rate, package density, energy efficiency, and safety of batteries as well as the controllability and energy consumption of memristors, are poorly managed or even understood yet. Here, for the first time, we employ quantum calculations including high-order lattice anharmonicity and find that the thermal conductivity κ of Li_xTMO₂ materials is significantly lower than hitherto believed. More specifically, the theoretical upper limit of $κ$ of LiCoO₂ is 6 W/m-K, 2–6 times lower than the prior theoretical predictions. Delithiation further reduces $κ$ by 40–70% for LiCoO₂ and LiNbO₂. Grain boundaries, strain, and porosity are yet additional causes of thermal-conductivity reduction, while Li-ion diffusion and electrical transport are found to have only a minor effect on phonon thermal transport. The results elucidate several long-standing issues regarding the thermal transport in lithium-intercalated materials and provide guidance toward designing high-energy-density batteries and controllable memristors.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; FG0209ER46554; AC02-05CH11231

OSTI ID:: 1632076

Alternate ID(s):: OSTI ID: 1694288

Journal Information:: Nano Energy, Vol. 75, Issue C; ISSN 2211-2855

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 13 works

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