Conference Tools for 2023 TMS Annual Meeting & Exhibition

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Meeting

2023 TMS Annual Meeting & Exhibition

Symposium

Hume-Rothery Symposium on First-Principles Materials Design

Presentation Title

Probabilistic Approach to Materials Modeling

Author(s)

Fei Zhou

On-Site Speaker (Planned)

Fei Zhou

Abstract Scope

Material microstructure, which plays a key role in the processing-structure-property relationship of engineering materials, is a challenge for modeling methods due to the high computational expenses associated with the demanding time and length scales. We demonstrate that data-driven scientific machine learning methods provide efficient and accurate surrogate models to accelerate various traditional computational approaches, including phase field, kinetic Monte Carlo, cellular automata and discrete dislocation dynamics.

Proceedings Inclusion?

Planned:

Keywords

Modeling and Simulation, Machine Learning, Computational Materials Science & Engineering

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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

Plasmonic High-entropy Carbides

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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