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Meeting 2023 TMS Annual Meeting & Exhibition
Symposium Alloy Development for Energy Technologies: ICME Gap Analysis
Presentation Title Phase Field Dislocation Dynamics Modeling of Shearing Modes in Ni2(Cr,Mo,W)-containing HAYNES® 244® Superalloy
Author(s) Thomas Mann, Michael Fahrmann, Marisol Koslowski, Michael Titus
On-Site Speaker (Planned) Thomas Mann
Abstract Scope Ordered intermetallic precipitates used as the primary strengthening phases in Ni-based superalloys have unique dislocation dynamics due to the symmetry of the lattice and energetics of dislocation motion. We first establish the generalized stacking fault energy (GSFE) surface of the body-centered orthorhombic Ni2(Cr,Mo,W) precipitates in HAYNES® 244® utilizing Density Functional Theory. The GSFE surface was then input into Phase Field Dislocation Dynamics simulations to determine the Peierls-Nabarro barrier for dislocation motion in the precipitate, the threshold stress for dislocations to penetrate the precipitate interface, and the critical stress required for Orowan bowing through a deformable precipitate. These results will be compared to existing semi-analytical models in the presentation. Finally, we will present preliminary work on multi-precipitate simulations which indicate a strong dependence of precipitate variant orientation and spacing on critical shearing stresses. We will conclude by presenting alloy design strategies that optimize GSFE to further increase the critical shear stress.
Proceedings Inclusion? Planned:
Keywords Modeling and Simulation, High-Temperature Materials,

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ExtremeMat: towards Microstructure and Composition Sensitive Models for the Creep Deformation of Engineering Steels
Filling Data Gaps with ICME Tools and Identifying Data Gaps in ICME Tools: A Case Study in Precipitation Kinetics
M-15: Molecular Dynamics Study of Gradient Energy Coefficient and Grain-boundary Migration in Aluminum Foam
Materials-by-Design Utilizing ICME Tools and Crucial Next-generation Needs
Phase-field Modeling of Aluminum Foam Based on Molecular Dynamics Simulations
Phase Field Dislocation Dynamics Modeling of Shearing Modes in Ni2(Cr,Mo,W)-containing HAYNES® 244® Superalloy
Theory-guided Design of High-strength, Ductile Multi-principal-element Alloys with Validation for High-temperature Energy Technologies
Towards FAIR Simulation Workflows: nanoHUB’s Sim2Ls and ResultsDB
Unsupervised Techniques for Outlier Identification in Alloy Datasets
Voxelized Representations of Atomic Systems for Machine Learning Applications
VPSC's New Clothes: Developing a Modern MATLAB API for Automating High-throughput VPSC Experiments

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