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Meeting MS&T23: Materials Science & Technology
Symposium High Entropy Materials: Concentrated Solid Solutions, Intermetallics, Ceramics, Functional Materials and Beyond IV
Presentation Title Advancing Fast-ionic Conductors Through Rare-earth High Entropy Oxides
Author(s) Mary Kate Caucci, Jacob Sivak, Saeed Almishal, Billy Yang, Sai Venkata Gayathri Ayyagari, Jerry Bejger, Jon-Paul Maria, Nasim Alem, Ismaila Dabo, Christina Rost, Susan Sinnott
On-Site Speaker (Planned) Mary Kate Caucci
Abstract Scope Rare-earth high-entropy oxides (RE-HEOs) are essential to understanding ionically driven materials that will enhance the performance of next-generation computing devices by overcoming the challenges associated with the miniaturization of silicon-based electronics. RE-HEOs offer an opportunity to engineer oxygen vacancy distribution and migration for precise oxide-based ionic conductors. This work focuses on quantifying material structure-property relationships to guide the synthesis and characterization of novel crystals with high configurational entropy that have the potential to expand the limits of oxygen conductivity. To accomplish this, we develop a first-principles framework for modeling and engineering RE-HEOs. We address the level of theory necessary to properly capture f-orbitals, defect chemistry, phase transformation, and electrochemical properties using density functional theory (DFT), DFT+Hubbard U correction, and DFT+spin-orbit coupling. Our computational results are compared against experimental observations on thin film and ceramic samples. Our interdisciplinary team aims to demonstrate the superior tunability and unprecedented property enhancement of RE-HEOs.

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A First-principles Study of Calculation Parameters Affecting Vacancy Formation Energy in CoCrNi and CoCrFeNiMn High-entropy Alloys, with Comparison to Creep Activation Energy
Advanced Manufacturing of High-entropy Carbide Ceramics by Selective Laser Sintering and Spark Plasma Sintering
Advancing Fast-ionic Conductors Through Rare-earth High Entropy Oxides
Computational and Experimental Investigation of High Entropy Superalloys for Enhanced Creep Resistance
Data and Decision Science-driven Selection of High-entropy Alloy Coatings for Hot Forging Dies
Development of BCC-B2 Microstructure in Nb-Ti-Ru Refractory Superalloys
Dislocation-mediated Plasticity in Entropy Stabilized Oxides at Room Temperature
Dislocation Dynamics in NbMoTaW, Body Centered Cubic Multi-principal Element Alloy
Effect of Surface Microstructure Modification on the Oxidation Behavior of a TaTiCr RMPEA
Elastic Constants Predictions in Multi-Principal Element Alloys from DFT and Machine Learning
Entropy Boosting Ionic Conductivity in Crystalline Solids
F-10: The Effect of W Concentration on the Thermodynamic Properties of MoNbTaW
F-11: The Research Thermochemical Pressing Modes of Dual-phase Special Alloys for Obtaining Rational Intermetallic Structure
F-12: Thermal, Electrical, and Magnetic Properties of Multi-Principal Element Alloys
F-2: Additive Manufacturing feasibility of MoNbTi Refractory Complex Concentrated Alloys
F-3: Effect of Composition and Temperature on the Formation of Intermetallic Coatings Based on Nickel and Aluminum on Iron and Titanium Surfaces during Laser Surface Treatment
F-4: Effect of Heat Treatment on Microstructures and Mechanical Characteristics of Quaternary High Entropy Alloys
F-5: Effects of Laser Shock Peening Surface Modification on Oxidation Behavior of NbTi-X Refractory Complex Concentrated Alloys
F-6: Formation of Intermetallic Alloys of the Ti-Al System with Low-melting Eutectic and Ti-Al under Conditions of Synthesis of Complex Functionally Active Charges
F-7: Lightweight Refractory High Entropy Alloys with Excellent Specific Strength and Enhanced Ductility By In-situ Heterogeneous Structure
F-8: Microstructure and Strengthening Mechanisms of Novel Lightweight TiAlV0.5CrMo Refractory High-entropy Alloy Fabricated by Mechanical Alloying and Spark Plasma Sintering
High-Temperature Oxidation of Refractory High Entropy Alloys: Role of Reactive Elements on Scale formation.
Investigation of Mechanical Properties and Ductility-strength Trade-offs in Multi-Principal Element Alloys through First-principles Database
Machine Learning-assisted Property Mapping of Al-Co-Cr-Fe-Ni High-Entropy Alloys from First-principles Calculations
Machine Learning-driven Design of High Entropy Alloys to Catalyze CO2 Reduction Reaction
Machine Learning Oxidation Resistance in Refractory Alloys and High-throughput Experiments
Mechanical Behaviour of a Low-SFE FCC Ternary Medium Entropy Alloy Subjected to High Pressure Torsion
Mechanical Properties of the Dual-phase Multi-Principal Element Alloy W5Mo15Fe40Ni40
Multi-scale Characterization of 3D Printable CrCoNi-based ODS-MPEA Designed for High-temperatures and Extreme Environments
Nanocrystalline High-entropy Alloys: Synthesis, Mechanical Properties, and Thermal Stability
Nanograin Stabilization in High Entropy Alloy Without the Need for “Extra” Solute
Ordering in Multi-principal Component UHTC Carbides
Oxidation and Microstructures of Non-body Centered High Entropy Alloys
Predicting Thermodynamic, Thermal, and Mechanical Properties of MoNbTaTi-based Refractory High Entropy Alloys
Prediction of the Ordering Behavior of Alloying Atoms and Diverse Properties of Alloy Phases with Complex Compositions and/or Complex Structures
Stress Induced Martensite Transformation and Superelastic Effect in TiZrHfNbAl High Entropy Alloys
Study of Microstructure and Deformation Behavior of MnFeNi Medium Entropy Alloy
Study on Early-stage Irradiation Damage in Concentrated Solid-solution Alloys by Nanoindentation
Superior High-temperature Strength in a Supersaturated Refractory High-entropy Alloy
Surface Enhancement of Refractory Multi-principal Element Alloys Containing Al by Gas Nitriding
Synthesis and Characterization of High Entropy Nitrides
Thermal Properties and Calcium-Magnesium-Aluminosilicate (CMAS) Corrosion Resistance of High Entropy Rare-earth Phosphate (Lu0.2Yb0.2Er0.2Y0.2Gd0.2)PO4: A Novel Environmental Barrier Coating (EBC) Candidate
Understanding Oxidation Behavior and Microstructure Evolution of Si-based Coatings Formed on Refractory Multi-principal Element Alloys

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