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Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Non-equilibrium Features of Grain Boundaries
Presentation Title Mechanical Behavior of (Ni,Fe)Cr2O4 Spinel Grain Boundaries Studied by Molecular Dynamics Simulations
Author(s) laurent Van Brutzel, Alain Chartier, Maxime Sauzay
On-Site Speaker (Planned) laurent Van Brutzel
Abstract Scope Using molecular dynamics simulations we study the fracture initiation of grain boundaries of NiCr2O4 and FeCr2O4 of spinel structure. These compounds are representative of corrosion layers of nickel-chromium-iron alloys. Uniaxial deformation is applied to several symmetric tilt-, twist-, and random-grain boundaries until complete decohesion. We find that this mechanical quantity depends on the chemical composition and the structure of the GB. A correlation between the critical stress and the misorientation angle can be established. Furthermore, these simulations show a localization of the elastic response in the vicinity of the GB plane. Therefore, we were able to compare our simulation results with those provided by theoretical model based on the Universal Binding Energy Relation (UBER). It shows that the UBER model provides similar critical stresses than the MD simulations if the localization distance parameter is defined as the distance related to the deformation of the GB thickness during the deformation.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A New Mathematical Framework for Simulation of Grain Growth
Activation Volume Tensors for Atomistic Events at Grain Boundaries
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 Statistical Mechanics: A Disconnection Dynamics Approach
Grain Boundary Structure Characterization with the Smooth Overlap of Atomic Positions Descriptor
Grain Coarsening in Two-dimensional Phase-field Models with an Orientation Field
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
Thermally Induced Grain Coarsening in Alpha Iron
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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