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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
Sponsorship TMS Functional Materials Division
TMS Structural Materials Division
TMS: Alloy Phases Committee
Organizer(s) Raymundo Arroyave, Texas A&M University
Wei Chen, Illinois Institute of Technology
Yong-Jie Hu, Drexel University
Tresa M. Pollock, University of California, Santa Barbara
Scope This symposium will bring together experts in first-principles statistical mechanics, continuum modeling and advanced experimental characterization to assess the current state of the art in multi-scale descriptions of thermo-kinetic phenomena as they relate to equilibrium and non-equilibrium properties of materials. It will survey recent progress in methods that connect phenomenological theories of materials to their underlying electronic and crystal structures, with a particular focus on phase stability, phase transformations and the effect of chemistry and temperature on mechanical properties. The symposium will combine treatments of computational approaches spanning multiple length scales and experimental techniques to characterize structure and non-equilibrium evolution. Specific topics will include phase stability, diffusion, structural transformations, chemo-mechanics during diffusional phase transformations and phase transformations in highly anisotropic and low-dimensional systems.

Sessions will cover materials theory, computation and experiment as applied in fundamental studies of structural and functional materials.

The session is by invitation only.

Abstracts Due 07/19/2021
Proceedings Plan Planned:
PRESENTATIONS APPROVED FOR THIS SYMPOSIUM INCLUDE

ACE of spades
Anharmonic effects on thermal conductivity of alloys
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
Computational tools for the ab-initio design of advanced structural materials
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 Laws of Thermodynamics to Phase-field Method
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
High-throughput Discovery of Inorganic Compounds
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
Oxygen as an alloying element in beta Ti alloys
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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