Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations

التفاصيل البيبلوغرافية
العنوان:	Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations
المؤلفون:	Paolo Pegolo, Stefano Baroni, Federico Grasselli
المصدر:	npj Computational Materials, Vol 8, Iss 1, Pp 1-9 (2022)
بيانات النشر:	Nature Portfolio, 2022.
سنة النشر:	2022
المجموعة:	LCC:Materials of engineering and construction. Mechanics of materials LCC:Computer software
مصطلحات موضوعية:	Materials of engineering and construction. Mechanics of materials, TA401-492, Computer software, QA76.75-76.765
الوصف:	Abstract 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.
نوع الوثيقة:	article
وصف الملف:	electronic resource
اللغة:	English
تدمد:	2057-3960
Relation:	https://doaj.org/toc/2057-3960
DOI:	10.1038/s41524-021-00693-4
URL الوصول:	https://doaj.org/article/008971edca71424fba24e8ce7cf0f1d3
رقم الانضمام:	edsdoj.008971edca71424fba24e8ce7cf0f1d3
قاعدة البيانات:	Directory of Open Access Journals

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الوصف
تدمد:	20573960
DOI:	10.1038/s41524-021-00693-4