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Meeting 2023 TMS Annual Meeting & Exhibition
Symposium Hume-Rothery Symposium on First-Principles Materials Design
Presentation Title New battery chemistry from conventional layered cathode materials for advanced lithium-ion batteries
Author(s) Ki Suk Kang
On-Site Speaker (Planned) Ki Suk Kang
Abstract Scope For the past decades, extensive efforts have been placed in improving the performance of the layered compounds for cathodes such as by compositional tuning and structural modifications. One of the notable approaches in recent years is to adopt excess amounts of lithium-ions in the layered materials, which surprisingly revealed that the specific capacity can be boosted in the layered cathodes via the shift from the conventional cationic redox reaction relying on transition metals (Co, Ni and Mn) to the cumulative cationic and anionic (oxygen) redox reaction. In this journey to explore the ‘lithium-excess layered cathodes’, various new findings have been being disclosed. In this talk, I will present our recent understandings on these materials with respect to the lithium insertion mechanism that differs from what have been observed in conventional layered materials and the effect of the layered stacking sequences, and discuss on the outlook on the lithium-excess layered cathodes.
Proceedings Inclusion? Planned:


Advances in Natural Language Processing for Building Datasets in Materials
Available methods for predicting materials synthesizability using computational and machine learning approaches
Computational Design of Multicomponent Nanoparticle Morphologies
Computational Discovery of Materials with Fast Oxygen Kinetics
Computational materials design and discovery for next-generation solid-state batteries
Computational tools for the generation of high-dimensional phase diagrams
Design of Novel Electrode and Solid Electrolyte Materials Guided by Crystal Structure Characterization and Understanding
Disorder and degradation in rock-salt-type lithium-ion battery cathodes
Double Descent, Linear Regression, and Fundamental Questions in Alloy Model Building
Dynamic stability design of materials for solid-state batteries
Establishing links between synthesis, defect landscape, and ion conduction in halide-type solid electrolytes
First principle design of high entropy materials for energy storage and conversion
From atom to system - how to build better batteries
Holistic Integration of Experimental and Computational Data and Simple Empirical Models for Diffusion Coefficients of Metallic Solid Solutions
Learning Rules for High-Throughput Screening of Materials Properties and Functions
Linking phenomenological theories of materials to electronic structure
Machine Learning Assisted Materials Generation
Machine Learning for Simulating Complex Energy Materials with Non-Crystalline Structures - A graph deep learning database of materials properties
Microstructure modeling with machine learning
Millisecond-ion Transport in Mixed Polyanion in Energy Materials
New battery chemistry from conventional layered cathode materials for advanced lithium-ion batteries
Origin of the Invar effect
Plasmonic high-entropy carbides
Predicting synthesis and synthesizability beyond the DFT convex hull
Probing Local Structures, Electronic Structures and Defects in Battery Materials by Combining NMR and DFT Calculations
Structure determination – from materials design to characterization
The Stewardship of a Materials Genome
Understanding Complex Materials and Interfaces through Molecular Dynamics Simulations
Understanding key properties of disordered rock-salt Li-ion cathode materials based on ab initio calculations and experiments
William Hume-Rothery Award Lecture: Ab initio Thermodynamics and Kinetics from Alloys to Complex Oxides

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