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Meeting Materials Science & Technology 2020
Symposium Integration between Modeling and Experiments for Crystalline Metals: From Atomistic to Macroscopic Scales II
Presentation Title Predicting the Stress Strain Behavior of Nickel Single Crystal Through an Integrated First-principles Calculation and Crystal Plasticity Finite Element Modeling Approach
Author(s) Shipin Qin, Shun-Li Shang, John Shimanek, Zi-Kui Liu, Allison M. Beese
On-Site Speaker (Planned) John Shimanek
Abstract Scope In crystal plasticity models, the deformation mechanisms of single crystals are explicitly considered. However, the model parameters are typically determined through fitting of macroscopic experimental results and are rarely linked back to the underlying physical processes. In this presentation, the recent development of a multiscale approach that combines first-principles calculations and crystal plasticity finite element method (CPFEM) to predict the strain hardening behavior of pure Ni single crystal will be discussed. In the density functional theory (DFT)-based first principles calculations, the ideal shear stress of Ni single crystal at different pre-strain levels is predicted, which is then converted to the stress required for moving a dislocation, the Peierls stress, using a type of Peierls-Nabarro equation. The Peierls stress at different pre-strain levels provides the inputs for CPFEM model parameters, which are then adopted for predicting the engineering stress strain behavior of bulk Ni single crystal.
Proceedings Inclusion? Planned: At-meeting proceedings

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

Applications of Computational Polarized Light Microscopy for Large Area Orientation Determination of alpha-Titanium
Bridging Computational Modeling and In Situ Experiment to Decipher Microscopic Deformation Mechanics
Characterization of 3-D Slip Fields in Deforming Polycrystals
Combining Multi-scale Modeling and Three-Dimensional Diffraction to Investigate Chemical and Displacement Ordering in Metallic Alloys
Design of an Austenitic Steel Weldment System Using ICME
Development of a Reactive Forcefield to Model Cu-Ni Alloy Oxidation and Surface Segregation in Thermal Conditions
Diffraction Elastic Constants from Electron Backscatter Diffraction Data and Finite Element Models
Directionally-anisotropic Mobility of Faceted Boundaries Explained through Interfacial Dislocation Mechanisms
ECCI Image Simulations for Arbitrary Defect Displacement Fields
Electron Backscatter Diffraction Pattern Simulation for Interaction Volume Containing Lattice Defects
Experimental Capabilities at High Pressure Collaborative Access Team (HPCAT) for In-situ and In-operando Characterization of Pressure/Stress Induced Microstructural Changes in Materials
Integrating Materials Models and Dynamical Electron Diffraction Simulations for Dislocation Analysis using STEM-Defect Contrast Imaging
Investigating the Microstructural Origins of Hydrogen Effects on Deformation and Fracture
Novel Remapping Method for HR-EBSD Based on Computer Vision Algorithm
On the Characterization of Twin-twin Interactions in Mg and Its Alloys
Predicting the Stress Strain Behavior of Nickel Single Crystal Through an Integrated First-principles Calculation and Crystal Plasticity Finite Element Modeling Approach
Regulating Elastic and Plastic Deformations by Microstructure Design and Coupling between Deformation and Phase Transformation - An Integrated Modeling and Experimental Study
Strong strain hardening in ultrafast melt-quenched nanocrystalline Cu: the role of fivefold twins
Synchrotron X-ray Tools for Multiscale Studies of Microstructure Evolution
Texture Evolution of Individual Layers during Accumulative Roll Bonding of Fe-Cu Metallic Laminates
Twinning Nucleation in Hexagonal Close-packed Crystals
Ultra-high strength and plasticity mediated by partial dislocations and defect networks

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