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Meeting 2022 TMS Annual Meeting & Exhibition
Symposium Hume-Rothery Symposium on Connecting Macroscopic Materials Properties to Their Underlying Electronic Structure: The Role of Theory, Computation, and Experiment
Presentation Title Leveraging First-principles Theory in the Pursuit of Novel Electrode Materials
Author(s) Kristin Aslaug Persson
On-Site Speaker (Planned) Kristin Aslaug Persson
Abstract Scope Today’s Li-ion batteries have become ubiquitous in electronics – however, projections of energy storage for future transportation and a sustainable grid are resource limited by current Li-ion materials which necessitates innovation of new materials and solutions. First-principles modeling enables a powerful framework for predicting and understanding the behavior of intercalation electrode materials. In this talk, we highlight several use demonstrated cases of first-principles studies which elucidated limitations of current electrode materials and predicted novel materials based on the obtained understanding. Additionally, fist-principles calculations can be scaled across supercomputing resources which enables data-driven methodologies and empowers the community; examples including the usage of the Materials Project will be presented.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, Energy Conversion and Storage, Machine Learning


ACE of Spades
Building a Diffusion Mobility Database for γ/γ' Co-superalloys
Building Useful Machine-learned Interatomic Potentials
CALPHAD Modeling of Phase-based Properties
Challenges in Addressing the Silicate Attack Problem in Gas Turbine Coatings
Computational Design of Alloy Nanocatalysts
Construction and Application of Defect Phase Diagrams
Construction and Application of First-principles Parameterized Cluster Expansion Effective Hamiltonians Using CASM
Cross Phenomena and Predictions of Their Coefficients
Diffusion in Stationary and Moving Interfaces in Alloys
First-principles Materials Design for Mechanically-controlled Topological Magnetism
From Layered Oxides to Disordered Rocksalt Cathodes: The Future of Energy Storage by Understanding the Atomistics of Li Diffusion
Grain Boundary Stress and Localized Precipitation during Creep
Integrated Computational Modeling of Solute Segregation to Defect, Segregation Transition, Localized Phase Transformation and Dislocation Transformation, All Starting from Ab Initio Calculations
Integrating Theory, Simulation and Experiment to Accelerate Predictive Materials Science
Leveraging First-principles Theory in the Pursuit of Novel Electrode Materials
Machine Learning in Diffusivity Calculations Using a Variational Principle
Molecular-scale Structure and Dynamics of Molten Salts: Simulations and Implications for Corrosive Processes
NOW ON-DEMAND ONLY - Computational Tools for the Ab-initio Design of Advanced Structural Materials
NOW ON-DEMAND ONLY - High-throughput Discovery of Inorganic Compounds
Phase Field Modeling: A Link Between Atomic-scale Interactions and Microstructures of Multiphase Materials
Phonon Anharmonicity Beyond Perturbation Theory
Precipitate Shearing, Fault Energies and the Design of Superalloys
Prospects of Quantum Computing for Modeling Phase Transformations in Battery Materials
Scale Bridging Materials Physics: Active Learning Workflows and Integrable Deep Neural Networks for Free Energy Function Representations in Alloys
To Mix or Not to Mix? Synthesizability Entropy-descriptors and the Controversial Role of Vibrations in the Stability of High-entropy Ceramics
Towards the Accelerated Exploration of the High Entropy Alloy Space
Turning Ab Initio Simulations into Surprising Bulk Predictions
William Hume-Rothery Award Lecture: Study of Ferroelectricity and Phase Transitions in Hafnia

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