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Meeting 2021 TMS Annual Meeting & Exhibition
Symposium Deformation Induced Microstructural Modification
Presentation Title Molecular Dynamics Simulations of Defect Structure Evolution under Shear Deformation in Polycrystalline Al
Author(s) Nanjun Chen, Shenyang Hu, Wahyu Setyawan, Peter V. Sushko, Suveen Nigel Mathaudhu
On-Site Speaker (Planned) Nanjun Chen
Abstract Scope Materials subjected to solid-phase processing (SPP) often accumulate tremendous energy stored in the form of stress, causing dramatic structure transformations. To guide SPP towards achieving desired microstructures and material properties, it is essential to understand deformation mechanism and defect structure formation. Here, large-scale molecular dynamics simulations are used to investigate defect structure evolution under shear deformation in polycrystalline Al. Effects of temperature, deformation rates, and roughness of contact interface are systematically simulated with consideration of interatomic potential impact. The results reveal that high energy dislocations including [1-10](001) and [1-1-2](1-11) are activated, which affects defect reactions and evolution. The inhomogeneous and anisotropic stress field leads to the formation of different slip bands and, hence, to different defect substructures. We analyze spatial correlations among defects, energy and lattice misorientation and discuss how they enable establishing relationships between substructure and energy, in turn, leading to understanding of deformation behavior and metastable structure formation.
Proceedings Inclusion? Planned:

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