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Redox-Active Halide Materials for Cathode Applications
Zhuohan Li, Gerbrand Ceder
Electrochemically redox-active halide (eREAL) materials are an emerging class of materials that combine high Li-ion conductivity with transition-metal redox activity, making them p…
A practical guide to machine learning interatomic potentials -- Status and future
Ryan Jacobs, Dane Morgan, Siamak Attarian +27
The rapid development and large body of literature on machine learning interatomic potentials (MLIPs) can make it difficult to know how to proceed for researchers who are not exper…
The Interplay Between Electron Localization, Magnetic Order, and Jahn-Teller Distortion that Dictates LiMnO Phase Stability
Ronald L. Kam, Luca Binci, Aaron D. Kaplan +3
The development of Mn-rich cathodes for Li-ion batteries promises to alleviate supply chain bottlenecks in battery manufacturing. Challenges in Mn-rich cathodes arise from Jahn-Tel…
Voltage Mining for (De)lithiation-stabilized Cathodes and a Machine Learning Model for Li-ion Cathode Voltage
Haoming Howard Li, Qian Chen, Gerbrand Ceder +1
Advances in lithium-metal anodes have inspired interest in discovery of Li-free cathodes, most of which are natively found in their charged state. This is in contrast to today's co…
Overcoming systematic softening in universal machine learning interatomic potentials by fine-tuning
Bowen Deng, Yunyeong Choi, Peichen Zhong +6
Machine learning interatomic potentials (MLIPs) have introduced a new paradigm for atomic simulations. Recent advancements have seen the emergence of universal MLIPs (uMLIPs) that…
Effect of cation-disorder on lithium transport in halide superionic conductors
Peichen Zhong, Sunny Gupta, Bowen Deng +2
LiZrCl (LZC) is a promising solid-state electrolyte due to its affordability, moisture stability, and high ionic conductivity. We computationally investigate the role of ca…