Conference Tools for 2023 TMS Annual Meeting & Exhibition

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About this Abstract
Meeting	2023 TMS Annual Meeting & Exhibition
Symposium	Hume-Rothery Symposium on First-Principles Materials Design
Presentation Title	Computational Discovery of Materials with Fast Oxygen Kinetics
Author(s)	Dane Morgan, Ryan Jacobs, Jun Meng, Md Sariful Sheikh, Jian Liu
On-Site Speaker (Planned)	Dane Morgan
Abstract Scope	In this talk we discuss our recent work on using molecular simulations to discover new materials with fast oxygen kinetics. We describe the prediction of BaFe0.125Co0.125Zr0.75O3 as having fast oxygen exchange and transport and demonstrate experimental confirmation of these predictions, including its integration into a solid oxide fuel cell cathode to yield an extremely low area specific resistance. We then describe the successful search for new interstitial oxide conductors, which are relatively rare, and predict multiple new families of these materials. We demonstrate experimentally that La4Mn5Si4O22 is a new interstitial diffuser with fast oxygen exchange and transport and with potential application in solid oxide technologies such as fuel cells and electrolyzers.
Proceedings Inclusion?	Planned:
Keywords	Energy Conversion and Storage, Modeling and Simulation,

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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

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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

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

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Predicting Synthesis and Synthesizability Beyond the DFT Convex Hull

Probabilistic Approach to Materials Modeling

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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