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Meeting Materials Science & Technology 2020
Symposium Thermodynamics of Materials in Extreme Environments
Presentation Title Pressure-induced Anomalous Phase Transition Behavior in Layered Tellurene
Author(s) Arunima K. Singh, Han Li, Kedi Wu, Sijie Yang, Tara Boland, Bin Chen, Sefaattin Tongay
On-Site Speaker (Planned) Arunima K. Singh
Abstract Scope Recent studies have demonstrated that tellurene is a van der Waals two-dimensional material with potential optoelectronic and thermoelectric applications as a result of its pseudo-one-dimensional structure. Using density-functional theory simulations and experimental characterization of high quality single crystalline Te nanoribbons we find that Te undergoes a pressure-dependent phase transition with a large pressure hysteresis and with multiple competing phases [1]. During compression, a phase transition from the trigonal to the orthorhombic phase occurs at 6.5 GPa and is sudden. In contrast, a gradual phase transition occurs during decompression, where its orthorhombic and trigonal phases co-exist between 6.9 to 3.4 GPa. Grüneisen parameter calculations further confirm the presence of co-existing phases and suggest hysteretic phase change behavior. [1] Nanoscale 11, no. 42 (2019): 20245-20251.

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

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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