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Essential structural and experimental descriptors for bulk and grain boundary conductivities of Li solid electrolytes
- Source :
- Science and Technology of Advanced Materials, Vol 21, Iss 1, Pp 712-725 (2020), Science and Technology of Advanced Materials, article-version (VoR) Version of Record
- Publication Year :
- 2020
- Publisher :
- Taylor & Francis Group, 2020.
-
Abstract
- We present a computational approach for identifying the important descriptors of the ionic conductivities of lithium solid electrolytes. Our approach discriminates the factors of both bulk and grain boundary conductivities, which have been rarely reported. The effects of the interrelated structural (e.g. grain size, phase), material (e.g. Li ratio), chemical (e.g. electronegativity, polarizability) and experimental (e.g. sintering temperature, synthesis method) properties on the bulk and grain boundary conductivities are investigated via machine learning. The data are trained using the bulk and grain boundary conductivities of Li solid conductors at room temperature. The important descriptors are elucidated by their feature importance and predictive performances, as determined by a nonlinear XGBoost algorithm: (i) the experimental descriptors of sintering conditions are significant for both bulk and grain boundary, (ii) the material descriptors of Li site occupancy and Li ratio are the prior descriptors for bulk, (iii) the density and unit cell volume are the prior structural descriptors while the polarizability and electronegativity are the prior chemical descriptors for grain boundary, (iv) the grain size provides physical insights such as the thermodynamic condition and should be considered for determining grain boundary conductance in solid polycrystalline ionic conductors.<br />GRAPHICAL ABSTRACT
- Subjects :
- Materials science
404 Materials informatics / Genomics
li battery
Thermodynamics
Sintering
02 engineering and technology
010402 general chemistry
01 natural sciences
Energy Materials
Electronegativity
Phase (matter)
Fast ion conductor
Ionic conductivity
descriptor
General Materials Science
Materials of engineering and construction. Mechanics of materials
grain size
206 Energy conversion / transport / storage / recovery
021001 nanoscience & nanotechnology
ionic conductor
Grain size
0104 chemical sciences
machine learning
grain boundary
ionic conductivity
TA401-492
Grain boundary
Crystallite
0210 nano-technology
107 Glass and ceramic materials
TP248.13-248.65
Research Article
Biotechnology
Subjects
Details
- Language :
- English
- ISSN :
- 18785514 and 14686996
- Volume :
- 21
- Issue :
- 1
- Database :
- OpenAIRE
- Journal :
- Science and Technology of Advanced Materials
- Accession number :
- edsair.doi.dedup.....cdd183371af6109a5dba82cd5a4c36b3