期刊
NPJ COMPUTATIONAL MATERIALS
卷 8, 期 1, 页码 -出版社
NATURE PORTFOLIO
DOI: 10.1038/s41524-021-00693-4
关键词
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资金
- EU [824143]
- Italian Ministry of Research and education
- Swiss National Science Foundation (SNSF) [200021-182057]
- European Union [101018557]
- Marie Curie Actions (MSCA) [101018557] Funding Source: Marie Curie Actions (MSCA)
This study calculates the thermal conductivity of the Li3ClO antiperovskite, a prototypical Li-ion conductor, using advanced methods and reveals the significant role of anharmonic interactions and diffusive defects.
Despite governing heat management in any realistic device, the microscopic mechanisms of heat transport in all-solid-state electrolytes are poorly known: existing calculations, all based on simplistic semi-empirical models, are unreliable for superionic conductors and largely overestimate their thermal conductivity. In this work, we deploy a combination of state-of-the-art methods to calculate the thermal conductivity of a prototypical Li-ion conductor, the Li3ClO antiperovskite. By leveraging ab initio, machine learning, and force-field descriptions of interatomic forces, we are able to reveal the massive role of anharmonic interactions and diffusive defects on the thermal conductivity and its temperature dependence, and to eventually embed their effects into a simple rationale which is likely applicable to a wide class of ionic conductors.
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