Dislocation Evaluation of Fe Twist Grain Boundary Based on Molecular Dynamics

GJ Liu and ZZ Qiu and YC Xie and YQ Wang and DX Leng and XJ Tian, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 19, 729-742 (2019).

DOI: 10.1166/jnn.2019.15898

The grain boundary and dislocation motion characteristics on the atomic scale are significant for the study of material failure mechanisms. In the present work, by theoretical analysis and numerical simulation, the most stable phase of Fe crystal under given conditions is confirmed. Distribution of dislocation potential under different torsion angles is studied for BCC-Fe (001) twist grain boundary. The dislocation motion in Fe (001), Fe (110) and Fe (111) twist grain boundary under tension, compression and shear loading are also investigated.

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