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Meeting 2023 TMS Annual Meeting & Exhibition
Symposium Phase Stability in Extreme Environments
Presentation Title Ab initio Simulations to Investigate Oxidation in Ni-based Single-crystal Superalloys
Author(s) Aidan O'Donnell, Tahir Cagin, Jean-Briac le Graverend
On-Site Speaker (Planned) Aidan O'Donnell
Abstract Scope Single-crystal superalloys operate at high temperatures, and their performance depends on factors, such as the concentration of minority elements, surface chemistry, and structure, in particular their effects on oxidation energetics and kinetics. We employ a systematic density functional method to study and examine the alloying energetics as a function of the concentration of binary alloys with Al, Cr, and Co. The energies of mixing are determined using Vienna Ab initio Simulation Package for distinct concentrations of the minority element. Using Boltzmann Statistics, we compute the probability weights of the particular configurations. We made use of these structures to develop models for different low index surfaces and calculated their surface formation energies. To study the oxidation energetics and kinetics, we conduct DFT calculations on the most likely surface models. Our objective is to understand the influence of crystallographic orientations and concentrations of doping elements, surface roughness and vacancy concentration on oxidation.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, High-Temperature Materials, Modeling and Simulation

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

Ab initio Simulations to Investigate Oxidation in Ni-based Single-crystal Superalloys
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Aging-Induced α' Precipitates in FeCrAl Alloys and Its Effects on Corrosion Behavior
Atom Probe Characterization of Al/Mo Effects on α’ Precipitation in FeCrAl Cladding Alloys
Corrosion Behavior of Co-Fe4Mn4Nb4Si2B14, Fe49Co49V2, and Fe82Cr18 Alloys in Venusian Environment
Cyclic Oxidation Behavior of Novel Ni-based Superalloys
Damage Dependence of Radiation Induced Segregation at Fully Characterized Grain Boundaries in Proton Irradiated 316L Stainless Steel
Decoupling Irradiation Effects on Unusual Deformation Mechanisms in Alloy 625
Density Functional Study of Short-range Order in Cantor Alloy and Its Effect on Point-defects
Determining the Phase Boundary between α and α+α’ at Low-temperatures with Proton Irradiations and APT
Dynamic Sink Strength Effects of Irradiation-induced Precipitates in Advanced Steels for Fusion Reactor Applications
Effect of Annealing Temperature on the Structure and Mechanical Properties of a Single-phase WFeNiMo Multi-principal Element Alloy Film
Effect of Dose Rate and Composition on the Precipitation Behavior of RPV Steels
Effect of α` Chromium-rich Precipitates on the Tensile Properties of Commercial FeCrAl Alloy
Effects of Aluminum Addition and Point Defects on Cr-rich α' Phase Stability in FeCrAl Alloys
Examining the Contribution of Solute Nano-clustering in MA957 to Neutron Irradiation Induced Hardening and Embrittlement
Exploring Temperature and Radiation Damage Induced Phase Transformations in Ta-V-Ti (W,Cr,Fe) Multicomponent Alloys
Fundamental Ionizing and Ballistic Radiation Effects in Multi-component Mineral Phases
Grain-subdivision-dominated Microstructure Evolution in Shear Bands at High Rates
Heat Treatment Design of Inconel 740H Superalloy for Microstructure Stability and Creep Properties Enhancement
High Temperature Oxidation of CrAl Coated Accident Tolerant Fuel Cladding
Influence of Crystal Structure on Helium-induced Nano-tendril Formation in a Multiphase, Multicomponent Alloy
Investigation of Alloy Elements on the Enhanced Oxidation Behavior of Nanocrystalline Alloys
Investigation of Effect of Stress on Laves Phase Precipitation and Growth in Creep-ruptured Grade 92 Steel
Long-range Ordering in Alloy 690 via Isothermal Aging and Irradiation
Martensitic Transformations and Shear-band Interactions in Austenitic Stainless Steel: Effects of Hydrogen
Oxidation Effects in High-temperature Shape Memory Alloys
Phase-field Modeling of Laves Phase Precipitate in Accident Tolerant Cladding
Phase Stability of Metal Hydrides under Combined Radiation and Thermal Environments
Phase Stability of δ-U-50wt%Zr under Thermal Treatment and Irradiation
Phase Transformations Driven by Non-Equilibrium Lattice Point Defects: Fe-based Alloys under Irradiation
Precipitate Evolution in Post-AM Heat Treated and HFIR Irradiated Inconel 718 Alloys
Quantitative Phase Field Modeling of Morphological Evolution of Voids under Ion Irradiation
Reduced Alpa-prime Precipitation during Thermal Annealing and Irradiation in Ultrafine-grained or Nanocrystalline FeCrAl Alloys
Reversible Disorder Transformation of Fe3O4 under Ion Irradiation Evidence by In-situ TEM
Revisiting the Atomic Scale Mechanisms of Stress Corrosion Cracking of Fe-based Alloys with State-of-the-Art Microscopy and Computational Modelling
Steam Oxidation Behavior of Environmental Barrier Coatings
Surface Roughness and Oxidation Kinetics in Ni-based Single-crystal Superalloys
Synergetic Effects of Mn, Ni, and Si on the Formation of Mn-Ni-Si Clusters in the Reactor Pressure Vessel Model Steels
Taming the Pseudoelastic Response of Nitinol Using Ion Implantation
The Impact of Short-order Order on Deformation Phase Transformation and Microstructure Evolution in Multi-principal Element Alloys
The Morphological Stability and Non-equilibrium Growth of Passive Oxide Films
Understanding the Effect of SO2/SO3 Gaseous Environments on the Mixed Deposit-induced Degradation of Advanced Alloys

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