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Meeting MS&T23: Materials Science & Technology
Symposium High Temperature Corrosion and Degradation of Structural Materials
Presentation Title On the Thermodynamic Properties of CrTaO4: A Computational Perspective
Author(s) Adib Samin, Tanner Gordon, Lucas Heaton
On-Site Speaker (Planned) Adib Samin
Abstract Scope Innovative technological advancements in propulsion and energy production have increased the demand for materials that are ductile, tough, and simultaneously able to withstand extreme conditions, including high temperatures, and harsh, oxidizing environments. The mixed oxide CrTaO4 has been experimentally observed to significantly contribute to oxidation resistance at high temperatures. However, and despite its potential significance, its properties remain largely unknown. This work explores the thermodynamic properties of this material with a multi-scale approach through a combination of Density Functional Theory (DFT) and Molecular Dynamics (MD) calculations. The coefficient of thermal expansion (CTE), heat capacity, and bulk modulus for this material are calculated for different temperatures and pressures while accurately accounting for the anharmonic effects. The melting curve is reported and different stable solid phases of this material are explored. The results are used to explain experimental observations. Finally, some insights into the mechanisms of phase transformation are reported.


Ablation Resistance of Ultra-high Temperature Polymer-derived Ceramic-matrix Composites
Comparison and Mechanism of High-temperature Oxidation Behavior of Additively Manufactured Haynes 282 to Wrought Haynes 282 in Direct-fired Supercritical CO2 Power Cycle Environments
Corrosion Behavior of Compositionally Gradient Additively Manufactured 316L Stainless Steel Doped with Hafnium in Eutectic NaCl-MgCl2 Molten Salt at 700 °C
Cyclic Oxidation of NbTiZr Using a Resistive Heating System
Development of Ablation-Resistant, High Emittance Coatings for Carbon/Carbon Composites for Hypersonic Application
Discovery of High Entropy Rare Earth Disilicates for Extreme Environments
Effect of Gaseous Environments and Alloy/Coatings Composition on the Mixed Deposit-induced Degradation of Advanced Alloys/Coatings
Effect of Temperature and Impurities on the Oxidation Behavior of Ni-based Alloys in Hot CO2-rich Gases
Environmental Creep Behavior of Austenitic Steels in CO2
Evaluating Corrosivity of Molten Salts Using Halide Optical Basicity Index
Evolution of Interfacial Morphogenesis and Stability of Alloys in Harsh Environments
High-throughput Investigation of Microstructure & High Temperature Oxidation Behavior of CrMoNbTaW
High Temperature Materials Study for HCl+SO2 and HF+P2O5 Environments
High Temperature Oxidation Behavior of Zr vs ZrC
Impact of Environmental Barrier Coating Chemistries on the Oxidation of Si-base Materials
Intermediate Temperature Oxidation of Melt Infiltrated SiC/BN/SiC CMCs
Investigating Fifth Oxide Effect on CMXAS Glass Properties
Liquid Metal Embrittlement Assessment of F82H in Li
On the Thermodynamic Properties of CrTaO4: A Computational Perspective
Oxidation and Hot Corrosion Performance of Fe-Cr-Ni Based Alloys
Oxidation of Additively Manufactured AM-ZrB2-30vol%SiC under CO2 Exposure
Oxidation of B2-(Ru,Pd)Al Alloys for Bond Coat Applications
Solid Particle Erosion of Ceramic Matrix Composites and Environmental Barrier Coatings: Current Progress and Future Direction
Stress Assisted Corrosion Behavior of Al0.1CrCoFeNi High Entropy Alloy in a Molten NaCl-Na2SO 4 Salt
Surface Coatings Providing Protection Against High Temperatures and Corrosion in the Production of Coke
T91 Boiler Tube Oxidation Performance and Oxide Spallation in Supercritical Steam Thermal Cycling Conditions
Thermophysical Properties of Xenotime Inspired Rare Earth Phosphate EBCs

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