Predictive Crystal Plasticity Modeling of Single Crystal Nickel Based on First-Principles Calculations

To reduce reliance on experimental fitting data within the crystal plasticity finite element method, an approach is proposed that integrates first-principles calculations based density functional theory (DFT) to predict strain-hardening behavior of pure Ni single crystals. Flow resistance was evaluated through Peierls–Nabarro equation using ideal shear strength and elastic properties calculated by DFT-based methods, with hardening modeled imposing strains supercells in calculations. Considered alone, interactions edge dislocations capture for small single-slip systems. For larger strains, captured a strain-weighted linear combination screw flow components. The rate not predicted present framework, but agreement experiments large (~0.4) multiple loading orientations demonstrates possible route more predictive modeling incorporation analytical models mesoscale physics.