A study on the role of construction methods of an edge dislocation on final arrangements of atoms via MD simulations

A Pourattar and MH Parsa and R Roumina, JOURNAL OF MATERIALS RESEARCH, 39, 3139-3154 (2024).

DOI: 10.1557/s43578-024-01451-0

The study of dislocation behavior by simulation methods is crucial due to its multiple roles in the prediction of the microstructural evolution of materials. Among various computational tools utilized for dislocation simulations, Molecular Dynamics (MD) method is widely used because of its satisfactory simulation results at the atomic scale. Many approaches have been introduced to create an edge dislocation in MD without standardizing basic procedures. This lack of knowledge motivated the present investigation to examine the potential functions and minimization algorithms' impact on edge dislocation creation methods in FCC pure Aluminum by MD. It is elucidated that three methods: (1) removing two half-planes, (2) superimposing two crystals, and (3) displacement field, instead of removing one plane led to a more appropriate configuration of dislocations after static equilibrium. The results showed that initial atoms configurations shape the interatomic forces and play a significant role in the successful construction of edge dislocation.

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