摘要
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.
源语言 | 英语 |
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主期刊名 | Zentropy |
主期刊副标题 | Tools, Modelling, and Applications |
出版商 | Jenny Stanford Publishing |
页 | 537-564 |
页数 | 28 |
ISBN(电子版) | 9781040118566 |
ISBN(印刷版) | 9789815129441 |
出版状态 | 已出版 - 23 8月 2024 |
已对外发布 | 是 |