Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/144285
Title: COMPUTATIONAL DESIGN OF BATTERY MATERIALS WITH FAST IONIC CONDUCTION
Authors: WONG LEE LOONG
Keywords: softBV, rechargeable battery, bond valence, pathway analysis, ionic conductors, computational screening
Issue Date: 26-Jan-2018
Citation: WONG LEE LOONG (2018-01-26). COMPUTATIONAL DESIGN OF BATTERY MATERIALS WITH FAST IONIC CONDUCTION. ScholarBank@NUS Repository.
Abstract: The need for advanced batteries capable of safe fast charging/discharging is an important ongoing endeavour driving the search for higher performance fast ionic conductors. In this work, I have developed a software module that allows for high throughput screening of inorganic crystal structure to characterize the essence of their ionic transport properties. The tool remains computationally cheap by utilizing the transferable bond-valence based softBV forcefield developed in our group to screen structure databases for fast Na+ and Li+ ionic conductors. The module automatizes a complete identification of migration paths for the mobile species and condenses the key information into a reaction graph. Beyond solid electrolytes the method is applied to identify insertion electrode materials with high rate capability based on a new semi-quantitative stretched exponential correlation between rate performance, migration pathway characteristics (including energy barriers, pathway dimensionality, vacancy concentrations), particle size and temperature.
URI: http://scholarbank.nus.edu.sg/handle/10635/144285
Appears in Collections:Ph.D Theses (Restricted)

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