|About this Abstract
||Materials Science & Technology 2020
||Integration between Modeling and Experiments for Crystalline Metals: From Atomistic to Macroscopic Scales II
||Predicting the Stress Strain Behavior of Nickel Single Crystal Through an Integrated First-principles Calculation and Crystal Plasticity Finite Element Modeling Approach
||Shipin Qin, Shun-Li Shang, John Shimanek, Zi-Kui Liu, Allison M. Beese
|On-Site Speaker (Planned)
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.
||Planned: At-meeting proceedings