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Meeting MS&T23: Materials Science & Technology
Symposium Thermodynamics of Materials in Extreme Environments
Presentation Title Determination of Mixing Enthalpy of La and U in Chloride Molten Salt
Author(s) Xiaofeng Guo, Vitaliy Goncharov, Bryn Merrill, William Smith, Hongwu Xu, Rushi Gong, Shunli Shang, Zi-Kui Liu, Aurora Clark
On-Site Speaker (Planned) Xiaofeng Guo
Abstract Scope The enthalpies of mixing (ΔHmix) of LaCl3 and UCl4 in 58mol% LiCl – 42mol% KCl molten salt eutectic at 600 C was experimentally determined by high temperature melt drop calorimetry at Washington State University. The solvation structure, including the coordination number and pair potentials, was modeled by ab-initio molecular dynamics (AIMD). The integration of the above experiments and computations generates parameters to be used in the molecular interaction volume model (MIVM) for describing the thermodynamic properties of such a pseudo-binary salt system. MIVM fit of calorimetric data was then used to extrapolate excess molar Gibbs free energy, and compositional dependence of mixed components’ activities, which are in good agreement with previously published data. In an ongoing effort, we will seek to optimize a phase diagram for the LaCl3 (or UCl4) – LiCl – KCl pseudo-binary system via the CALPHAD method5 with the calorimetric and MIVM obtained values as inputs.

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

ACerS Navrotsky Award: Thermodynamic Stability, Radiation Damage and Leaching Effects in Tunnel Structured Hollandite Materials
An Ab Initio Study of the Thermodynamic and Thermophysical Properties of Pu-bearing Salts
Deep Learning for Large-scale Prediction of Melting Temperature and Materials Properties
Determination of Mixing Enthalpy of La and U in Chloride Molten Salt
Exploring and Implementing Thermodynamic Models for Liquid and their Applications to Thermodynamic Modeling of Molten Salts
Formation of Carbon Nanotubes from Multilayered Graphene in Astrophysical Settings
Heat Capacity of Microgram Oxide Samples by Fast Scanning Calorimetry
J-6: Determination of the Activation Energy of the Formation of Intermetallic Compounds in the Ni-Al and Ti-Al System during Thermochemical Pressing
J-7: Effect of Temperature on the Solubility of Corrosion Products of Structural Materials in the Form of Spinels (Fe–Cr–Ni Systems)
J-8: Influence of pH of the Coolant, Concentration of Corrosion Products on the Rate of Formation of Deposits in the Internal Circuit Equipment of Power Units
J-9: Thermodynamic Properties of Special Alloys of the Ti-Al System Formed during Synthesis
Mixing Behaviors in Group IV and V Oxides and Diborides
Molecular Dynamics Simulations of the Structures and Transport properties of UCln (n=3, 4) in NaCl and MgCl2 Molten Salts
New Classes of Phase Diagrams for Materials in Extreme Environments
Stability and use of Nitride and Carbide Nuclear Fuels in Advanced Reactors and Nuclear Propulsion in Space
Thermochemistry of Co Transition Metal Nitrides
Thermodynamic and Kinetic Considerations of CMAS Reactions with Rare-earth Monosilicates
Thermodynamic Assessment of Ce3In by Experimental and Computational Methods
Thermodynamic Assessment of the MgCl2-NaCl-KCl-CsCl Pseudo-quaternary System for Calculation of Volatile Fission Product (Cesium) Behavior in Molten Chloride Reactors
Thermodynamic Modelling Possibilities of High-persistent (Thermally, Mechanically, Chemically) Functional Materials
Thermodynamics of Bicrystal Metal-oxide Interfacial Failure at High Temperature
Thermodynamics of Cr-alloy Coated Zr-alloy Cladding Systems
Thermodynamics of Molten Salts for the Fluoride Salt Cooled High-temperature Reactor

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