Coarse-grained atomistic simulations of dislocations in Al, Ni and Cu crystals

This paper presents the application of a recently developed concurrent atomistic continuum (CAC) methodology in coarse-grained (CG) atomistic simulations of dislocation nucleation and migration in face-centered cubic (fcc) Al, Ni and Cu crystals, using an EAM force field and an adaptive mesh refinement strategy. The CAC method is based on recently developed atomistic field theory (AFT) that frames the problem in terms of a continuum field representation of lattice and sublattice atomic arrangements. Four sets of CG models with different finite element mesh refinement are constructed to test the accuracy and efficiency of the CG method relative to full molecular dynamics (MD). Simulation results show that the CG method is able to reproduce key phenomena of dislocation dynamics in initially defect free fcc crystals, including strain bursts caused by dislocation nucleation and migration, the structure of leading and trailing partial dislocations separated by equilibrium stacking faults in Al, formation of intrinsic stacking fault ribbons in Ni and Cu, and 3D migration of curved dislocations, all comparable with results of MD simulations. CG simulations have also revealed that the yield strength of Al depends on the thickness of the specimens as well as the operative deformation mechanisms. The effects of mesh size and adaptive mesh refinement on CG simulation results are analyzed and discussed.

► A new coarse-grained atomistic methodology for 3D dislocation dynamics is presented.
► Dislocation nucleation and migration in Al, Ni and Cu crystals are simulated.
► Strain bursts and the structure of leading and trailing partials are reproduced.
► Intrinsic stacking fault formations and curved dislocation migrations are reproduced.
► The effects of mesh size and adaptive remeshing on simulation results are analyzed.