Systematic Search for Lithium Ion Conducting Compounds by Screening of Compositions Combined with Atomistic Simulation
| Autor: | Daniel F. Urban, Daniel Mutter, Christian Elsässer |
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| Rok vydání: | 2017 |
| Předmět: |
Work (thermodynamics)
Materials science Mechanical Engineering Analytical chemistry chemistry.chemical_element Thermodynamics 02 engineering and technology Solid state electrolyte 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Structural framework 0104 chemical sciences Ion chemistry Mechanics of Materials Ionic conductivity General Materials Science Lithium 0210 nano-technology Systematic search |
| Zdroj: | MRS Advances. 2:483-489 |
| ISSN: | 2059-8521 |
| DOI: | 10.1557/adv.2016.673 |
| Popis: | Replacing liquid by solid state electrolytes has the potential to significantly improve current Li ion batteries concerning performance and safety. The material class NZP, based on the compound NaZr2(PO4)3, exhibits a structural framework suitable for ionic conduction. In this work, a systematic compositional screening and simulation approach, combining classical molecular-dynamics, first-principles calculations, and structural analysis was applied, with which a set of new Li ion conducting NZP compounds could be identified. |
| Databáze: | OpenAIRE |
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