ProgramMaster Logo
Conference Tools for Materials Science & Technology 2020
Register as a New User
Submit An Abstract
Propose A Symposium
Presenter/Author Tools
Organizer/Editor Tools
About this Abstract
Meeting Materials Science & Technology 2020
Symposium Thermodynamics of Materials in Extreme Environments
Presentation Title Ab-initio Studies of Point Defects in Alumina under Electrochemical Conditions
Author(s) Aditya Sundar, Liang Qi
On-Site Speaker (Planned) Liang Qi
Abstract Scope The anti-corrosion performance of passive oxides, such as Al2O3, highly depends on the thermodynamics and kinetics of point defects in the bulk and on surfaces of these oxides under electrochemical conditions. Here I would like to present two examples of ab-initio studies of these point defects. First, we combined empirical interatomic potential and density functional theory (DFT) calculations to search the accurate structures and energetics of point defects in bulk α-Al2O3. It suggests that, at the electrochemical conditions where liquid water is thermodynamically stable, the point defect formation reactions in the crystalline α-Al2O3 can be exothermic. It naturally explains the amorphous structures of alumina at the Al/water interfaces. Second, we studied the stability of point defects at the interface between alumina and electrolyte that contains chlorine under different local chemical and structural conditions, which can be helpful for the design of passive oxide layers with high resistance to localized corrosions.


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

Questions about ProgramMaster? Contact