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

John D. Shimanek, Shipin Qin, Shun Li Shang, Zi Kui Liu, Allison M. Beese

Research output: Contribution to journalArticlepeer-review

2 Scopus citations


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

Original languageEnglish (US)
StateAccepted/In press - 2022

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • General Engineering


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