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Meeting Materials Science & Technology 2020
Symposium Thermodynamics of Materials in Extreme Environments
Presentation Title The LiF–ZrF4 System Revisited - An Updated Thermodynamic Description Using New Information Data
Author(s) Juliano Schorne Pinto, Matthew Christian, Timothy Lynch, Wilson Chiu, Theodore Besmann
On-Site Speaker (Planned) Juliano Schorne Pinto
Abstract Scope The LiF-ZrF4 system has been revisited and incorporated into the Molten Salt Thermodynamic Database (MSTDB). This study reviewed the structural information and phase equilibria of the LiF-ZrF4 system by checking the consistency of previous thermodynamic models with experimental data and supplemented with calculations using density-functional theory (DFT). This improves the system model using the modified quasi-chemical model (MQM) to simulate the salt’s molten state. The model is compared to results from density-functional theory and experimental observations of the LiF-ZrF4 system.
Proceedings Inclusion? Undecided


Ab-initio Studies of Point Defects in Alumina under Electrochemical Conditions
Density Functional Theory Modeling on the Positive Effect of H2O in Hydrogen Oxidation Reaction on Perovskite Anode for Solid-oxide Fuel Cells
Effect of Physically Determined Coordination-numbers for Modeling Molten Salt Fuels Using the Modified Quasi-chemical Model (MQM)
Ellingham Diagram to Assess Synthesis Conditions and Chemical Stability of Ceramic Membranes under Operational Conditions
Exploring Extreme Environments via In-situ Electron Microscopy
Helium Irradiation of Gd2Zr2O7 Defect-fluorite Ceramics: Interfacial Phenomena and Radiation Resistance
Improved CMAS Resistance of Environmental Barrier Coatings via Tailoring Phase and Composition of Mixed Rare Earth Silicates
Molecular Modeling of Surface Exchange Mechanisms in Solid Oxide Fuel Cell Cathodes
Nanomaterials from Geopolymer, a Low-temperature Ceramics
Pressure-induced Anomalous Phase Transition Behavior in Layered Tellurene
Stabilities and Ultrafast Dynamics of Sub-nanometer Metal Oxide Clusters
The LiF–ZrF4 System Revisited - An Updated Thermodynamic Description Using New Information Data
Thermochemical Modeling of Molten Salt Systems for Reactors and Simulations with the Molten Salt Thermodynamic Database
Thermodynamic Modelling of Vacancies in Zirconium Carbide
Thermodynamics and Elastic Properties of Cerium Doped Yttrium Aluminum Garnets

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