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• W3008172336 abstract "The crystal plasticity finite element method (CPFEM) has been widely adopted to describe mechanical properties of single crystals. Even though CPFEM explicitly considers the deformation mechanisms of single crystals, the parameters used within the CPFEM framework are typically determined through fitting of macroscopic experimental results. In the present work, a multiscale approach that combines first-principles calculations of individual phases and CPFEM is proposed to predict the strain hardening behavior of pure Ni single crystal. Density functional theory (DFT)-based first-principles calculations were used to predict the strain hardening behavior on the slip systems of Ni single crystal in terms of the Peierls stress calculated from ideal shear strength and elastic properties. The DFT-based predictions based on pure edge and pure screw dislocations provided parameter inputs for a CPFEM framework. Actual plastic deformation of pure Ni is more complex, initially involving edge dislocations, and eventually also the interactions of edge dislocations that result in jogs with screw dislocation character. Hence, a model that combines influences of both edge and screw dislocations was proposed. It was found that CPFEM predictions based solely on edge dislocations agreed well with experiments at small strains (< 0.06 in the present work), while the predictions adopting the proposed edge-screw model fully capture experimental data at large deformations." @default.
• W3008172336 created "2020-03-06" @default.
• W3008172336 creator A5036154857 @default.
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• W3008172336 date "2020-02-20" @default.
• W3008172336 modified "2023-09-28" @default.
• W3008172336 title "Macroscopic plastic deformation through an integrated first-principles calculations and finite element simulations: Application to nickel single crystal" @default.
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