Predicting the Lithium-Vacancy Arrangements of Layered Cathode Materials by a Voronoi Finite Element Method
Autor: | Chundong Zhao, Feng Zheng, Dexin Zhang, Yiwei You, Shunqing Wu |
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Rok vydání: | 2023 |
Předmět: | |
Zdroj: | Journal of The Electrochemical Society. 170:050504 |
ISSN: | 1945-7111 0013-4651 |
DOI: | 10.1149/1945-7111/accf3b |
Popis: | We proposed a Voronoi finite element (VFE) method to determine the possible intermediate phases of cathode materials of Li-ion batteries (LIBs). Lithium-vacancy arrangements can be accurately predicted based on Voronoi polyhedra centered on lithium ions. Using this method, we can reproduce the well-known lithium removal processes of LiCoO2 and Li1.2Mn0.54Ni0.13Co0.13O2. Moreover, this method can effectively reduce the number of arrangements that need to be calculated. Our work provides a reasonable and efficient way to investigate the structural evolution of cathode materials during delithiation. |
Databáze: | OpenAIRE |
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