Three-dimensional topological structures and formation processes of dislocations in Au nanowire under tension loading

Dislocation is an important microstructural configuration in most crystalline materials, but it is still difficult for experiments to detect its local atomic structures and formation processes. Molecular dynamics simulation provides a powerful tool to investigate the dislocation by means of some geometrical structural analysis methods, but most of these methods cannot accurately distinguish the nuances of local configurations. Herein, we propose a new microstructural analysis method of cluster-type-index method (CTIM). The three-dimensional (3D) topological structures and formation processes of dislocations during tensioning Au nanowire are illuminated by means of CTIM. It is found that the favourite local atomic structures in dislocations are the defective FCC clusters represented by the CTIM indexes (13, 3/1421 2/1431 2/1441 4/1541 2/1661). The vector analysis method based on the accumulation of lattice distortions cannot identified the aggregation of disordered atoms in the initial nucleation of dislocation. In the formation processes of dislocation atoms, three trajectories of T1: FCC→(13, 3/1421 2/1431 2/1441 4/1541 2/1661), T2: FCC→(12, 2/1311 1/1411 9/1421) and T3: FCC→(11, 4/1311 7/1421) are favorite. The dislocation atoms following the T1 trajectory are mainly located at the core of dislocations, while that following the T2 and T3 trajectories is at the front of dislocations. CTIM would provide an effective tool to investigate the defective structures and their interactions in nanocrystalline structures.