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Meeting Materials Science & Technology 2020
Symposium Thermodynamics of Materials in Extreme Environments
Sponsorship ACerS Basic Science Division
ACerS Energy Materials and Systems
Organizer(s) Xiaofeng Guo, Washington State University
Kristina Lilova, Arizona State University
Kyle Brinkman, Clemson University
Alexandra Navrotsky, Arizona State University
Jake W. Amoroso, Savannah River National Laboratory
Xingbo Liu, West Virginia University
Gustavo Costa, NASA Glenn Research Center
Scope Thermodynamics controls synthesis, corrosion, degradation, environmental transport, and catalysis processes and forms the fundamental underpinnings of reactivity, transformation, and stability in materials. The developments in energy production and storage (including renewables, nuclear energy, and batteries, to name a few active areas) have resulted in increasing need for improved and new materials, including better ways to characterize and study their fundamental properties. The investigation of the thermodynamics of many materials which undergo secondary phase formation under operating conditions raise issues of lifetime and compatibility critical for their application. Extreme conditions such as elevated temperatures and pressures, high radiation fields, and corrosive environments are encountered in nuclear energy and aeronautical and space applications. Such conditions parallel those encountered in the deep Earth and in planetary interiors. Fundamental thermodynamic measurements and computational predictions are required to understand and model the synthesis and use and eventual disposition of energy materials. The proposed symposium will bring together a group of experimental and computational materials scientists focused on predicting and measuring thermodynamic properties of traditional and new materials to be used in extreme environments.

Abstracts are solicited in (but not limited to) the following topics:
• Experimental and computational thermodynamics of protective barriers (e.g. thermal barrier coatings, fuel cladding, waste containment).
• Measurements and computational predictions of the thermodynamics and reactivity of materials under extreme conditions (i.e. high radiation dose, elevated temperature and/or pressure, hydrothermal, corrosive environments)
• Materials under extreme geologic and planetary conditions, emphasizing the large variety of pressure–temperature environments and compositions found in our solar system and in exoplanets
• Thermodynamic stability of materials for nuclear reactors (LWR, PWR, MSR, etc.) and waste immobilization
• Thermodynamics and long term stability of materials for batteries, fuel cells, photovoltaics, and other energy applications
• New non-oxide systems (alloys, carbides, nitrides, sulfides, selenides)

Abstracts Due 05/31/2020

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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