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Meeting 2022 TMS Annual Meeting & Exhibition
Symposium Grain Boundaries and Interfaces: Metastability, Disorder, and Non-Equilibrium Behavior
Presentation Title Atomic-scale Analysis of Heterogeneous Nickel Solute Segregation into Random Grain Boundaries and Polycrystals
Author(s) Frederic Sansoz, Eve-Audrey Picard, Tara Nenninger
On-Site Speaker (Planned) Frederic Sansoz
Abstract Scope Different segregation types in nanocrystalline alloys have been described in the literature as either homogeneous or heterogeneous, which differently impacts their mechanical properties. In heterogeneous segregation, solute atoms are clustered along some grain boundaries (GBs), while other GB regions remain solute-free, as evidenced with Ni segregation in nanocrystalline Ag. This talk presents our recent efforts to better understand solute atom arrangements within random GB networks, with particular focus on heterogeneous Ni segregation in different FCC, BCC and HCP alloys. Using hybrid MC/MD, we simulated and analyzed solute segregation in random Ag, Al, Nb and Zr polycrystals, each with same solute content of 4 at.% Ni. A spectrum of segregation configurations from fully heterogeneous to fully homogeneous is revealed. Second, a fast algorithm based on atomic-scale GB segregation energy spectra was developed and applied to quantify the alloy tendency for heterogeneous segregation in both symmetric GBs and random GBs of polycrystals.
Proceedings Inclusion? Planned:
Keywords Modeling and Simulation, Characterization, Other


2nd Generation of Nanocrystalline Cu-3Ta with Improved Precipitate Coherency
5D Grain Boundary Energy Landscapes, Paths and Correlations from Bayesian Inference
A Crystal Plasticity Framework to Model Continuum Disconnections in Polycrystals
A Framework for Continuum Modeling of Dislocation-grain Boundary Interactions in Polycrystalline Metals
Amorphous/Crystalline Interfaces in Nanomultilayers
Atom Probe Tomography Reveals Nickel’s Oxygen Solubility in Grains and Grain Boundaries after Oxidation
Atomic-scale Analysis of Heterogeneous Nickel Solute Segregation into Random Grain Boundaries and Polycrystals
Calculating Representative and Statistical Volume Elements for Grain Boundary Networks Using 3D Microstructural Data
Characterization of the Structure and Chemistry of Grain Boundaries and Heterointerfaces in Multiphase High Entropy Oxides Processed by Heat Treatment
Characterizing the Dynamics of Ion Hopping under the Effect of a Complex Stress Field Induced by the Micrometer-level Dislocation Pileup at a Non-equilibrium Grain Boundary
Competition Between Shear Coupling and Sliding in Doped Nickel Grain Boundaries
Computational Insights into the Interactions of Defects with Grain Boundaries
Configurational Entropy of Amorphous Undoped and Doped ZrO₂ and SiO₂
Contributions of Triple Junctions and Quadruple Nodes to Grain-size Dependent Intergranular Segregation
Corrosion-induced Grain Boundary Migration
Deformation of Lamellar FCC-B2 Nanostructures Containing Kurdjumov-Sachs Interfaces: Relation between Interfacial Structure and Plasticity
Disconnection-mediated Transition in Segregation Structure at Twin Boundaries: A Molecular Dynamic Simulation of Platinum-gold System
Disconnections and Other Defects Associated with Twin Interfaces
Disordered Interfacial Features as Local Equilibrium States Capable of Modifying Nanocrystalline Metals
Does Grain Boundary Character Matter? Intergranular Failure in Al Alloys under Bending
Dynamic Interaction between Grain Boundary and Structural Defects by Molecular Dynamics Simulation
Effect of Effective Range of Precipitate on Final Grain Radius of Grain Growth Simulation Based on the Local Curvature Multi-vertex Model
Effects of Segregated Solute Atoms and Clusters on Grain Boundary Properties in Magnesium Alloys
Emergent Disconnections in Phase Field Microstructure: Modeling Complex Boundary Migration at the Mesoscale
Exploring the Structure and Chemistry Contributions to Interfacial Segregation in NbMoTaW with High-throughput Atomistic Simulations
Faceting in Cylindrical Grain Boundaries
G-27: Fractal-like Grain Exfoliation in Liquid-metal-activated Aluminum-water Reactions
G-28: Investigation of the Effect of Heating Rate on the Recrystallization of Deformed Samples of Polycrystalline High-purity Niobium
G-29: Numerical Determination of the GND Footprint of Dislocation Loops: Connecting Atomistic Descriptions with Experimental Observations
G-30: The Dimensionality of Absorbed Defects Dictates GB Response to Irradiation
G-31: The Effect of Grain Boundaries on High-temperature Microstructure Evolution in Cu/Nb Composites
Grain Boundaries Govern Plastic Deformation Kinetics in Nanocrystalline FCC Metals
Grain Boundary Mobilities in Polycrystalline Materials
Grain Boundary Pop-in during Nanoindentation of W: Recent Observation on Dislocation Grain Boundary Interaction
Grain Boundary Wetting and Phase Transition in Al-Sn Alloy
Grain Boundary "Phase" Diagrams
High-throughput Atomistic Simulations of Dislocation-grain Boundary Interactions
Immiscible Phase Interfaces: Controlling Irradiation Amorphization and Void Swelling
Influence of Contaminates on Nanocrystalline Thermomechanical Stability
Integrating Atomistic Modeling and In Situ Experiment to Decipher Grain Boundary Deformation Mechanisms
Integration of Microscopy and Deep Learning to Define Localized Grain Boundary Sink Efficiency
Interactions between Interfacial Disconnections and Facet Junctions: Implications for Faceting and Boundary Evolution
Investigating Factors that Influence Stress-induced Grain Boundary Migration in Ultrafine-grained Metal Thin Films
Irrationalities and Non-unique Lattice Correspondences across Interfaces in Shape Memory Alloys
Machine Learning-assisted Prediction of Interfacial Segregation in a Refractory Multi-principal Element Alloy
Mechanisms for and Thermodynamics of Interfacial Strain Mediation
Migration Free Energy of Twin Boundaries and Other Crystalline Defects
Model for Grain Boundary Stress Field Evolution due to Dislocation-grain Boundary Interactions and Influence on Subsequent Slip Transmission
Motion of a Dislocation Boundary in Thermal Annealing Resolved with Dark-field X-ray Microscopy
Nudged Elastic Band-based Modeling of Stress-dependent Twin Boundary Migration in Magnesium
Origins of Weak Strengthening Effect in As-cast Al-Si Alloys
Percolation Behavior of Three-dimensional Grain Boundary Networks
Phase Field Modeling of the Coupling between Compositional Patterning and Radiation Induced Precipitation at Grain Boundaries and Dislocation Loops in Immiscible Binary Alloys during Irradiation
Plastic Deformation in Nickel Bicrystals Containing Helium Bubbles
Radiation Effects on Interfacial Phenomena in Ceramics
Reconciling the Variability of Grain Boundary Migration Behaviors Using a Classical Approach
Relationships between Grain Boundary Crystallographic Structure and Grain Boundary Properties
Segregation-assisted Concentration Modulation within Grain Boundaries
Self-healing Mechanisms in Shape Memory Alloys: Molecular Dynamics Study
Slip Transfer and Cracking at Grain Boundaries in FCC and HCP Metals
Slip Transfer of Dislocations Across 3D Interfaces in a Cu/Nb System
Solute Drag in Regular Solution Alloys: Self-similarity and the Role of Grain Boundary Structure
Spanning the 5D Space of Grain Boundaries: A Comprehensive Database of Computed Aluminum Grain Boundary Structures and Their Interface Energy
Spectrum-based Isotherms for Grain Boundary Segregation
Study of the Evolution of the Grain Boundary Network Using Spectral Graph Theory
The Role of Grain Boundary Metastability in Solute Segregation: Insights from Atomistic and Machine Learning Studies
Thermal Stability and Mechanical Behavior of Immiscible Cu-Ag/Fe Triphase Multilayers with Triple Junctions
Twin-boundary Structural Phase Transitions in Elemental Titanium
Unraveling Mechanisms of Interface Diffusion and Interfacial Creep in Metals and Metal-ceramic Composites
Using Grain Boundary Segregation Spectra to Design for Nanocrystalline Stability

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