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Meeting 2016 TMS Annual Meeting & Exhibition
Symposium Interface-driven Phenomena in Solids: Thermodynamics, Kinetics and Chemistry
Presentation Title Building, Optimizing and Characterizing Grain Boundaries in Atomistic Simulations
Author(s) , Mark A. Tschopp, Jennifer Synowczynski-Dunn
On-Site Speaker (Planned)
Abstract Scope First-principles and classical atomistic simulations provide further understanding of the the fundamental thermodynamic, mechanical and electrical properties of grain boundaries. These nanoscale phenomena play important roles in crystalline materials by influencing grain growth, solute segregation, diffusivity, phase separation, fracture energy and more. The initial steps for understanding of these properties through atomistic simulations is the generation and optimization of grain boundary structures. This work presents a generic algorithm for generating and optimizing grain boundary structures. The algorithm takes into consideration the desired crystal structure and the five macroscopic degrees of freedom for grain boundary orientation to build a set of initial configurations. Atomistic simulations then further optimize these configurations based on the three microscopic degrees of freedom related to atomic translations as well as stoichiometry and composition at the interface. Additionally, grain boundary characterization methods are also explored to generate relationships between properties and structure.
Proceedings Inclusion? Planned: A print-only volume


A General and Predictive Model of Anisotropic Grain Boundary Energy and Morphology for Polycrystal-level Simulations
A Three-dimensional Polyhedral Structural Unit Model for Grain Boundaries in FCC Metallic Systems
Abnormal Grain Growth-The Role of Curvature in Pinned Microstructures
Allotropic HCP to BCC Ti Transitions in Ti/BCC Multilayered Thin Films
Assessing the Effect of Hydrogen on Slip Transmission across Grain Boundaries in α-Fe
Atomic-Level Mechanisms of Grain Boundary Segregation and Embrittlement in Nickel-Sulfur
Atomic Investigation of the Role of Alloying Elements on the Thermodynamics of Vacancies and Vacancy-Hydrogen Clusters at Symmetric Tilt Boundaries in Nickel
Atomistic Parameterization of Analytical Descriptions of H Segregation
Building, Optimizing and Characterizing Grain Boundaries in Atomistic Simulations
Coarsening of a Two-Phase System with Asymmetric Bulk Mobilities
Cr Segregation on Grain Boundary Character and Intrinsic Stress Evolution in Fe(Cr) Nanocrystalline Films
Dynamic Observation of Step Nucleation and Propagation at Grain Boundaries
Effect of Beta Stabilizers on Stacking Faults Energies in α-Titanium
Equilibrium Fluctuations of Grain Boundary Properties in Alloy Systems
Experimental Observations and Modeling of Interfacial Defects at an Asymmetric Σ=5 Grain Boundary in Fe
Exploring the Causes and Effects of Fast Grain Boundary Motion
Grain Boundary Adsorption Transition and Their Influence on Mass Transport and Microstructural Evolution
Grain Boundary Damage Resistance and Accommodation using Atomistic Simulations
Grain Growth and Segregation in Hf-Ti Nanometallic Multilayers
Grain Network Connectivity in 3D Copper Microstructures Resulting from Disparate Processing Routes
High-throughput Grain Boundary Property Calculations: Barriers and Solutions
HREM Studies on the Nature of Morphological Changes in (110) Grain Boundaries of Silicon Phase Found in Sr-induced Al-Si Eutectic Alloys
Interface-driven Plasticity in Two-phase Composites
Interface Mediated Formation of Monatomic Metallic Glasses
Kinetics of Phase Transformation during Lithiation of Sn Electrode Materials
Microstructure Design of Mechanically Alloyed Materials
Microstructure Evolution and Consolidation Kinetics Prediction in Powder Materials during Field Assisted Sintering Technique
Migration Mechanisms of Flat Σ3 Grain Boundaries
Mitigating Radiation-Induced Segregation and Radiation-Induced Precipitation via Materials Nanoengineering
Modeling Thermodynamics, Kinetics and Defects in Solidification Phenomena Using Phase Field Crystal Methods
Molecular Dynamics Simulation of B2-B33 Transformation in Ni-Zr Alloy
Nanostructures Formation from Pulsed-laser Induced Rayleigh-Taylor Instabilities at Metal/fluid Interfaces
On the Interaction of Solutes with Grain Boundaries
Periodic Layers Structure in Mg/SiO2 System Created in the Solid State
Structural Modifications Due to Interface Chemistry at Metal-nitride Interfaces
Structure, Bonding and Adhesive Strength of Interfaces between fcc Fe and Mixed Transition Metal Carbides and Nitrides M1M2[C,N] and the Role of Misfit Dislocations
The Atomistic Mechanism of Interface Migration during a Diffusional Structural Phase Transition
The Development of Large Twin Related Domains in Grain Boundary Engineered Cu
The Effect of Interfaces and Hierarchical Structure on the Deformation Behavior of Metallic Nanolaminates
The Influence of Local Stress States on Hydrogen Segregation at Grain Boundaries in FCC Metals
The Influence of Temperature in the Formation of Highly Nanotwinned Cu Alloys: Varying the Twin Thickness
The Role of Interfaces for Structural Transformations Among Austenite, Ferrite and Cementite in Fe-C Alloys
The Temperature Dependence of Grain Boundary Energy in Yttria-doped Alumina: Effect of a Complexion Transition
Thermodynamic High-temperature Stability in Nano Metallic Multilayers
Twin Boundary Energy as a Driving Force for Microstructural Instability in Thin Films
Utilizing TEM-based Techniques to Map Strain Fields near Interfaces in Metals and Ceramics
Watching the Growth of Si Particles in a Liquid: The Role of Twin Defects on Microstructural Evolution
Wetting of Three Different Cu-Nb Interfaces by He Precipitates
Zener Pinning of Grain Boundary Migration in Immiscible Nano-crystalline Alloys

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