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Meeting 2023 TMS Annual Meeting & Exhibition
Symposium Hume-Rothery Symposium on First-Principles Materials Design
Presentation Title Computational materials design and discovery for next-generation solid-state batteries
Author(s) Yan Eric Wang
On-Site Speaker (Planned) Yan Eric Wang
Abstract Scope Computational modeling based on density functional theory has become a cornerstone of materials design, by providing insights into fundamental processes that are not easily accessible in experiments, and enabling fast and efficient prediction even before material synthesis. Such predictive power has made computational modeling a critical tool to design new materials with desired properties and accelerate the development of next-generation batteries. In this talk, we will present recent findings in the physical and chemical design principles for solid-state materials with high ionic conductivity and stability. More specifically, I will discuss crystallographic features which would enable fast ionic transport in inorganic solids, and how high-throughput calculations can be applied with such features in the design and discovery of ionic conductors. I will also discuss our most recent efforts at Samsung, where we are developing tools for inorganic battery materials research by combining high-throughput computation and robotic synthesis machines.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, Energy Conversion and Storage, Modeling and Simulation

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

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
Matterverse.ai - 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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