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Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Non-equilibrium Features of Grain Boundaries
Presentation Title Atomic-scale Study of Twin Growth in Zirconium
Author(s) Olivier MacKain, Emmanuel Clouet, David Rodney
On-Site Speaker (Planned) David Rodney
Abstract Scope We consider here the mechanisms of twin growth in zirconium using atomistic simulations based on either an EAM potential or ab initio calculations. The four known twinning systems are modeled. We first study the perfect twin boundaries, showing that the EAM potential predicts twin structures and relative energies in agreement with the ab initio calculations. We then focus on the disconnections, i.e. the twinning dislocations responsible for twin growth. Considering the different disconnections possible for each twinning system, we calculate their formation and migration energies using the NEB method. The elastic interactions between the defects and their periodic images are computed using linear inhomogeneous anisotropic elasticity, to extract disconnection core energies. This information is used to develop a kinetic model of twin growth and study the competition between the growth modes under various stress states.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

An Atomistic Survey of Grain Boundary – Dislocation Interactions in FCC Nickel
Atomic-scale Study of Twin Growth in Zirconium
Changes in the Grain Boundary Character and Curvature Distributions of Nickel at Multiple Annealing Stages from Three-dimensional X-ray Microscopy
Characterization of Single Grain Boundary and Interface Mechanical Properties Using In-situ TEM
Competing Effects of Nonmetal Impurities and Planned Metallic Dopants on Grain Boundary Deformation
Continuum Framework for Dislocation Structure, Energy and Dynamics of Dislocation Arrays and Low Angle Grain Boundaries
CSL Pinning Mechanism Associated with Non-thermally Activated Mobility in Sigma 7 and Sigma 9 Grain Boundaries
Discovering the Atomic Building Blocks of Grain Boundaries Using Machine Learning
Dislocation Interactions with Bi-phase Interfaces Using Phase Field Dislocation Dynamics (PFDD)
Dislocation Nucleation from Grain Boundary: A Comparison between Conventional MD and Accelerated MD
Dislocations, Twins, Grain Boundaries and their Interactions in HCP Rhenium
Effect of Neutron Irradiation on Deformation Homogeneity in Polycrystalline Materials
Exploring the Interactions between Grain Boundaries and Precipitates in a Ni-Al Using Molecular Dynamics
Grain Boundaries Driven Far from Equilibrium by a Continuous Influx of Vacancies
Grain Boundary Factors Related to Void Formation
Grain Boundary Network Structural Metrics and Phase Transitions
Grain Boundary Spinodals: Faceting Instability and the Role of Junction Energetics
Grain Boundary Structure Characterization with the Smooth Overlap of Atomic Positions Descriptor
Mapping of 3D Grain Boundary Characteristics by LabDCT
Mechanical Behavior of (Ni,Fe)Cr2O4 Spinel Grain Boundaries Studied by Molecular Dynamics Simulations
Reconciling Grain Growth and Shear-coupled GB Migration
Structures and Transitions in BCC W Grain Boundaries
The Effect of Segregation and Precipitation on Grain Growth in Eu-doped MgAl2O4-spinel
The Influence of 3-D Structure on the Mechanical Behavior of Layered Nanocomposites
The Role of Non-equilibrium Grain Boundary Structure in Radiation Tolerance and Thermal Stability
Topological Defects in 2D Orientation-field Models for Grain Growth
Understanding the Behavior of a Polycrystalline Aggregate with Sub-crystal Resolution Using High Energy X-rays
Understanding the Effects of Hydrogen on the Plasticity of Individual Crystals within a Polycrystalline Nickel Aggregate Using High Energy X-ray Diffraction and High Pressure Torsion
Understating the Deformation and Fracture Behaviors of Heterogeneous Lamella Structures
Unraveling Anti-thermal Behavior in a Variety of FCC Metals

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