Conference Tools for 2022 TMS Annual Meeting & Exhibition

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About this Abstract
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	NOW ON-DEMAND ONLY - Computational Tools for the Ab-initio Design of Advanced Structural Materials
Author(s)	Anirudh Raju Natarajan, Anton Van der Ven
On-Site Speaker (Planned)	Anirudh Raju Natarajan
Abstract Scope	Phenomenological models that accurately describe the high-temperature behavior of materials are crucial to the design and discovery of high-performance alloys. At the atomistic scale, these models must capture a range of structural and chemical disorder. Atomistic models can then be coupled with statistical mechanics techniques to derive thermodynamic, kinetic and chemo-mechanical descriptions of materials. In this talk, we will highlight recent theoretical advances that enable the rigorous coarse-graining of electronic structure calculations through statistical mechanics techniques. Outputs from our methodology can be used to inform continuum descriptions of microstructure and dislocation evolution in multi-component alloys. We will employ these techniques to model the high-temperature behavior of multi-component magnesium and refractory alloys.
Proceedings Inclusion?	Planned:
Keywords	Computational Materials Science & Engineering, Machine Learning, Modeling and Simulation

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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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