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Meeting 2024 TMS Annual Meeting & Exhibition
Symposium Materials and Chemistry for Molten Salt Systems
Presentation Title The Complex Structure of Molten 2LiF-BeF2 Using Neutron Scattering, X-ray Scattering, and Neural Network Molecular Dynamics
Author(s) Sean Fayfar, Rajni Chahal, Haley Williams, D. Nathanael Gardner, Guiqiu Zheng, David Sprouster, Joerg Neuefeind, Dan Olds, Andrea Hwang, Joanna Mcfarlane, Ryan C. Gallagher, Mark Asta, Stephen Lam, Raluca O. Scarlat, Boris Khaykovich
On-Site Speaker (Planned) Sean Fayfar
Abstract Scope The use of molten salts for use in energy applications such as a coolant fluid in new advanced nuclear reactors benefits from the characterization of their molecular structure to guide molecular dynamics simulations for predictive modeling. These molten salts benefit from improved thermo-physical characteristics that lead to reactors with an improve heat-to-efficiency ratio and passive safety systems while operating under atmospheric pressures. A prominent candidate salt, 2LiF-BeF2 (FLiBe), is the focus of this study. We performed total scattering measurements of molten FLiBe using both neutron and X-rays along with ab-initio and neural network simulations to uncover the local structure of the liquid under operating temperatures. We found agreement in the predicted molten structure with experimental measurements and the formation of intermediate-range order in the form of BeF42- oligomers that were only feasible with the longer length scales achieved with machine learning.
Proceedings Inclusion? Planned:
Keywords Nuclear Materials, Characterization, Machine Learning


A Comparative Study of Density and Viscosity of NaF-BeF2 and NaF-BeF2-UF4
A New Anode-Mg-Li Alloy for Magnesium-air Battery Was Prepared by Molten Salt Electrolysis
Advanced Measurement of the O and H Contents in FLiBe Salt
Advancements in Sustainable Strategies and Reactor Design for Cladding Recovery from Spent Fuel
An Electrochemical Approach to Graphitization via Molten Salts
Assessing Corrosion Compatibility of Alloys by Cr and Fe Dissolution Studies in Molten NaCl-MgCl2 Salt
B-5: Exploring the Behaviour of Metallic Nanoparticles at the Interface with Molten Salt: A Multimodal Approach
B-6: Use of electrochemical noise to study the effect of temperature and coal ash thickness on hot corrosion behavior of TP347H
B-7: Impurity Measurement and Determination of Li Isotopic Ratio in Fluoride Salts Using Chemical Composition Analysis Technique
B-8: Understanding the Synergic Phenomena of Irradiation and Corrosion on Fe-based Alloy at an Atomic Level Using Epitaxially Grown Film
Cerium Trifluoride Solubility in Fluoride Salts
Compatibility Issues for FLiBe Fusion Blankets
Continuation of Aluminum Laser Ablation Treatment for Corrosion Resistance in Molten Salt Systems
Correlative Analysis of Coordination Complexes of Metal Ions in Molten Salts Using Advanced Spectroscopy Techniques
Corrosion Behavior of Advanced Ni-based Alloys in Molten Fluoride Salt
Corrosion Testing of Alloy Materials in Molten FLiBe Salt for Fusion Applications
Cr Migration in De-alloyed Ni-Cr Exposed to Molten FLiNaK via STEM-based Methods
Creep and Tensile Behavior of Advanced Ni-Based Alloys for Molten Fluoride Salt Applications
Deposition of Model Fuel and Fission Products in Fluoride Salts
Discussion on the Lessons Learned, Tips, and Tricks When Measuring Thermal Properties of Molten Salts
Dissolution of Alloying Elements for Compatibility Assessment in Molten Fluoride Salts
Effect of Chloride Molten Salt on the Structural Characteristics of Deposited Carbon-based Electrolysis Products
Effect of Metal Ion Solutes on Molten Salt Corrosion of Ni-20Cr Model Alloy
Effect of Microwave on the Performance of Regenerated Spent LiFePO4 Batteries in Molten Salt System
Electrochemical Formation of Tb Alloys in Molten Chloride Systems
Electrochemical Measurement of Activity of UCl3 in NaCl-UCl3 and NaCl-MgCl2-UCl3
Electron Microscopy Characterization of Molten Salt Corrosion in Metals
Electrorefiner Speciation and Phase Model for Prediction of Operation Lifetime
Elucidating Microstructural Evolution of Metals in Molten Salt Environments
Embrittlement of Ni and Fe based Alloys in Te- containing FLiNaK Salt
Evaluation and Thermodynamic Modeling of Molten Salt Reactor Fuel Compositions Applications: Study of Case of NaCl-UCl3-PuCl3 and LiF-BeF2-ZrF4-UF4 Systems
Evolution of Micro-structure and Hardening in Modified Ni-Mo-Cr-W Alloys
Exploring the Effect of Radiation and Temperature on the Local Structure of Ni2+ Ions in Molten Salt Systems Using X-ray Absorption Spectroscopy Study
Fission Product Solubility Measurements in Eutectic NaOH-KOH Molten Salts
Impact of Iodide Species on Crystal Structure and Thermodynamic Properties of LiCl-KCl Eutectic Salt
Impurities Determination in Molten Salts
Investigating Local Structure of Metal Solutes in Iodide Molten Salt Systems
Materials Selection and Compatibility Testing for the Development of MCRE and MCFR
Metals and Alloys Corrosion in Unpurified Molten FLiNaK Salt: Development and Evaluation of Electrochemical Methods
Methods to Predict Molten Salts Corrosion of Structural Materials in Thermal Convection Loops
Microstructural and Hardness Changes of Ion-irradiated Novel Ni-base Alloys for Molten Salt Reactor Applications
Modeling Radiolysis Effects in FLiNaK and FLiBe Molten Fluoride Salt
Modeling the Chemical Behavior of Complex Molten Salt Nuclear Fuel in Prospective Reactors
Modeling the Corrosion of Structural Alloys by Molten Salt at the Mesoscale
Molten Chloride Salt Corrosion of Ultra-high Temperature Ceramics
Novel In-situ and High-throughput Experimental Approaches to Study Molten Salt Corrosion Mechanisms in Extreme Environments
Optical Basicity Determination of Molten Halide Salts
Overview of the United States Molten Salt Reactor Program
Phase-field Simulation of Corrosion in Molten Salt
Phase Field Modeling of NiCr Alloys Undergoing Molten Salt Dealloying Corrosion
Polyoxometalates as Metal Chelators and the Study of Their Stability in Aqueous and Molten Salt Conditions
Reaction of Uranium Metal with NH4Cl Molten LiCl-KCl
Solubility Study of Oxides in Molten Chloride Salts
Stability of Novel Nickel-base Alloys in Molten Chloride Environments
Structure-properties Relations in Molten FLiBe from Molecular-dynamics Simulations Based on Machine-learned Potentials
Studies on Purification of Fluoride Salts and Static Corrosion of Stainless Steel 316H
The Complex Structure of Molten 2LiF-BeF2 Using Neutron Scattering, X-ray Scattering, and Neural Network Molecular Dynamics
The Time-dependent Measurement of Ni-20Cr Corrosion in Molten FLiBe
Thermodynamic Analysis of Preparation of FeSi/Fe3Si Intermetallic by Treating Valuable Elements in Red Mud with Molten Salt
Thermodynamic Analysis of the Recovery of Metallic Mn from Waste Lithium Manganese Battery Using the Molten Salt Method
Thermodynamic Assessment of the Pseudo-Quinary Na, K, Cs, Mg | Cl, I Reciprocal System
Time Series 2D Parametric Study of Ni-20Cr Corrosion in Molten LiCl-KCl
Uncertainty Quantification and Propagation of Molten Salt Vapor Pressures Calculated from Thermodynamic Models
Uncertainty Quantification and Sensitivity Analysis of Advanced Models for Thermodynamic Modeling of Molten Salt Systems
Unraveling Impurity-Dependent Morphological Evolution of Ni−20Cr Alloy in Eutectic LiCl−KCl Molten Salt Using In Situ Transmission X-ray Microscopy
Waste Treatment in Actinide-containing Salt

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