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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 Molecular-scale Structure and Dynamics of Molten Salts: Simulations and Implications for Corrosive Processes
Author(s) Nick Winner, Haley Williams, Raluca Scarlat, Mark D. Asta
On-Site Speaker (Planned) Mark D. Asta
Abstract Scope Thermodynamic modeling of molten phases is often essential to predicting the behavior of high-temperature materials and their environmental interactions. In this talk we focus on molten mixtures of fluoride salts of interest in nuclear energy contexts. We employ ab-initio molecular dynamics simulations to study the short and medium-range structure for three different chemistries: 2KF-NaF, 2LiF-BeF2, and 3LiF-AlF3, with and without Cr solutes. The results show qualitative differences in salt structure and dynamics. While 2KF-NaF melts show short and medium range order that is highly dynamic, 2LiF-BeF2 and 3LiF-AlF3 are characterized by formation of long-lived molecular associates that organize into oligomer structures on larger length scales, consistent with thermodynamic models. It is shown that in these associate-forming systems, dissolved Cr ions can incorporate into and be solvated within this oligomer structure. Implications for corrosive processes of molten salts will be discussed.
Proceedings Inclusion? Planned:


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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