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Meeting 2022 TMS Annual Meeting & Exhibition
Symposium Environmental Degradation of Multiple Principal Component Materials
Presentation Title Oxygen Modulation of Miscibility and Ordering in BCC Nb-Ti-Zr Alloys
Author(s) Michael J. Waters, David C. Beaudry, Yevgeny R. Shlafstein, Elaf A. Anber, Mitra L. Taheri, James M. Rondinelli
On-Site Speaker (Planned) Michael J. Waters
Abstract Scope We use the Nb-Ti-Zr composition space as an example system to explore how internal oxidation of a MPEA can affect the equilibrium phase diagram and ordering. Starting with density functional theory calculations as training data, we construct light-weight surrogate models in the form of cluster expansions and machine-learned interatomic potentials. With these models, we compute the equilibrium phase diagram and perform molecular dynamics simulations in a synergistic approach to compare to experimental measurements of short-range order. The Nb-Zr miscibility gap is specifically studied and the ternary BCC phase diagrams are reported as a function of increasing oxygen interstitial content.
Proceedings Inclusion? Planned:
Keywords High-Entropy Alloys, Computational Materials Science & Engineering, Environmental Effects

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

B-1: Evaluating the Influences of Microstructural Attributes on the High Temperature Oxidation of a AlCoCrFeNi High Entropy Alloy
Computational Investigation of the Trends that Govern the Coefficient of Thermal Expansion in Rare-earth Silicates
Corrosion Interactions between a Candidate Hollandite Waste Form and Stainless Steel
Corrosion Resistance of Al-Cr-Ti Containing Compositionally Complex Alloys
Development of a New Aluminum Dissolvable Alloy for Hydraulic Fracturing Applications
Dynamic and Chemical Processes Associated with Deposit-induced Corrosion Testing at Elevated Temperatures
Enhanced Oxidation Resistance of (Mo95W5)85Ta10(TiZr)5 Refractory Multi-principal Element Alloy up to 1300C
Equivalent Hydrogen Fugacity during Electrochemical Charging of Nickel Single Crystal: Comparison with Gaseous Hydrogen Charging
Experimental and Numerical Assessment of the Corrosion Behavior of a Friction Stir Processed Equiatomic CrMnFeCoNi High Entropy Alloy in a Neutral Environment
Exploring Hydrogen-induced Martensitic Transformation and Twinning Effects Metastable Fe-Mn-Co-Cr High Entropy Alloys
Exploring Untapped Potential in High Entropy Alloys: Combinatorial Exploration in Corrosive Environments
Hydrogen Embrittlement Behavior of Face-centered Cubic High-entropy Alloys
Investigation of Low Temperature Oxidation Behavior of MoNbTaW Thin Films
Joining of FeCrAl Based Alloys for Lead Cooled Fast Reactor Applications
Localized Corrosion Resistance of Ni-Cr-Co-Fe-Mo MPE Alloys in Aqueous and Methanolic Environments
Machine Learning Potential for High Entropy Alloys
Microstructure and Corrosion of Multi-phase Ni-Fe-Cr-Mo-W-X Multi-principal Element Alloys
Modeling and Design of CoCrFeNi Multi-principle Element Alloys on Their Aqueous Corrosion Resistance via First Principle Calculations
Modeling Preferential Dissolution during Aqeous Corrosion of Multi-principal Element Alloys
NOW ON-DEMAND ONLY – Interpretable Machine Learning to Understand Corrosion in Complex Compositional Alloys
Optimization of Multicomponent Rare Earth Silicate Environmental Barrier Coating Properties
Oxidation of Different High Entropy Alloys Under the Influence of Water Vapour
Oxygen Modulation of Miscibility and Ordering in BCC Nb-Ti-Zr Alloys
The Tribocorrosion Behaviors of Al0.1CrCoFeNi Multi-principal Element Alloys in Different pH Conditions

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