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Meeting MS&T22: Materials Science & Technology
Symposium Integration between Modeling and Experiments for Crystalline Metals: From Atomistic to Macroscopic Scales IV
Presentation Title Atomistic Modeling of a Nano-precipitate Strengthened Alloy
Author(s) Edwin Antillon, Colin Stewart, Noam Bernstein, Michelle Johannes, Richard Fonda, Keith Knipling, Patrick Callaham
On-Site Speaker (Planned) Edwin Antillon
Abstract Scope We present a series of atomistic level calculations for properties relevant to phase stability and strengthening mechanisms of a nano-precipitate strengthened austenitic steel alloy. Density functional theory is used to calculate bulk energies, point defects, and elastic properties of disordered and ordered phases observed in a novel nano-precipitate strengthened austenitic steel Fe–17.7Mn–10.0Ni–5.0Al–4.7Cr–4.0Cu–0.48C (wt.%). To capture short-range and long-range interactions between the precipitates and the matrix, we make use of a surrogate interatomic potentials to model interfacial properties and deformation mechanisms between the matrix and the precipitate. Our atomistic results are validated against experiment by comparing precipitate shape-morphology and quantifying the contribution of solute-solution and precipitate strengthening to the overall yield strength of the alloy.

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Blessing in Disguise: Irradiation Damage Helps Slow Down Alloy Corrosion Rate via Oxide Space Charge Compensation Effects
A Grain Boundary Dislocation-density-based Crystal Plasticity Model for FCC Nanocrystalline Metals
A Numerical Study on How Surfaces Bias Relative Slip Family Activity
Alloying Design and Deep Learning Applications for Concentrated and High-entropy-Driven Ni-based Superalloys
Atomistic Modeling of a Nano-precipitate Strengthened Alloy
Atomistic Modeling of Twin Size Effect on the Localization of Cyclic Strain and Fatigue Crack Initiation in CrCoNi Medium-entropy Alloy
Calibration, Validation, and Application of a Digital Twin for a Standard End-chilled Plate Casting
Combinatorial Synthesis and High-throughput Characterization for Alloy Systems
Concurrent Atomistic-continuum Simulation of the Interplay between Dislocations, Phase Transformation, Twinning, and Reverse Phase Transformation in Plastically Deformed Materials
Continuum Dislocation Dynamics-based Full Field Crystal Plasticity Modeling for Characterizing Dislocation Distribution and Boundary Transmission in Polycrystalline Materials
Crystal Plasticity Modeling of Ultrasonic Softening Effect Considering Anisotropy in the Softening of Slip Systems
Defects and the Electron Beam Interaction Volume in Electron Back-scattered Diffraction
Deformation Mechanisms of Hexagonal Close-packed Materials: Modeling and Experimentation
Designing Stable θ'/L12 Co-precipitates in Cast and Additively Manufactured Al-Cu-Mn-Zr Alloys
Direct Comparison of Microstructure-sensitive Fatigue Modeling Results to Situ High-energy X-ray Experiments
Evolution of Metastable Grain Boundaries and Their Tunability under Extreme Conditions
Examination of Computed Aluminum Grain Boundary Structures and Interface Energies that Span the 5D Space of Crystallographic Character
Experimental Data for Casting Process Simulation Validation
Extended Core Structure of Planar Defects and Localized Phase Transformation in Crystalline Solids
Hybrid Ab Initio-machine Learning Simulation of Dislocation-defect Interactions
In Situ Studies on Room Temperature Deformability of Nanolaminates and Nanocrystalline Intermetallics
Influence of the Cross Slip Based Dynamic Recovery during Plane Strain Compression of Aluminium
Integration of Experiments and Modeling in Polycrystalline Plasticity of Mg-Al Single Phase Alloys
Interactions between Defects and Omega Phase in Ti via Molecular Dynamics and Phase Field Simulations
Investigating Effects of Particles and Voids in Plastic Deformation of Al6061 Using Finite Element Simulations
Leveraging Electron Microscopy to Inform Ab Initio Calculation: Deducing Surface Chemistry and Annealing Conditions from Equilibrium Tungsten Nanoparticle Shapes in Scandate Cathodes
Mapping the Dislocation Density Around a SS316L Weld Using Synchrotron X-ray Diffraction to Validate Finite Element Method Plasticity Modeling
Modelling of Quenching of Low Alloy Steels
Molecular Dynamics Analysis and Optimization of Ultra High Temperature Ceramic (UHTC) Compositions for Propulsion
Monte Carlo Simulations for Synthetic Microstructure Generation of M23C6 Precipitation in 347H Stainless Steels
Motions in Cylindrical Grain Boundaries
Multi-scale and Multi-physical Model of Defect-driven Plasticity in Nanostructural Metals
Multi-scale Characterization of Monotonic and Cyclic Properties of Ultra-high Strength CrCoNi Medium-entropy Alloy with Heterogeneous Partially Recrystallized Microstructure
Multiscale Modeling of the Microstructural Dependence of Degradation Initiation in Al and Ti
Nanoscale Plasticity in Irradiated Inhomogeneous Alloys
New Insights into the Spatiotemporal Structure of Plastic Flow In hcp Materials by Combination of Advanced In Situ Techniques and Modeling
Predicting Yield Strength in β-NiAl + Cu + VC Triple Nano-precipitate Strengthened Austenitic Steel
Predictive Phase-field Modeling of Nucleation and Growth of β1 Precipitates during Aging of Mg-Nd Alloys
Prisms-plasticity: An Open Source Crystal Plasticity Finite Element Software
Propagation of Uncertainty in Molecular Dynamic Simulations of Polycrystalline Nickel
Role of Dislocations and Deformation Twinning on the High-pressure Phase Transformation in Zirconium
Slip Transmission and Voiding during Slip Band Intersections in Fe70Ni10Cr20 Stainless Steel
Tailoring the Properties of Multi-phase Titanium Through the Use of Correlative Microscopy and Machine Learning
Third Generation Thermodynamic Modelling of the Ga-Mn-Ni System
Unexpected Deformation-Induced Martensitic Transformations in Ni-Cr Alloy 625
Validation of Representative Volume Element (RVE) Finite Element Models of Dual Phase Steels Using SEM In-situ Tensile Tests and Digital Image Correlation (DIC)

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