Periodic image effects in dislocation modelling

摘要: The use of periodic boundary conditions for modelling crystal dislocations is predicated on one’s ability to handle the inevitable image effects. This communication deals with an often overlooked mathematical subtlety involved indealin g dislocationarrays, that conditional convergence lattice sums fields. By analysing origin and numerical artefacts associated it, we establish a mathematically consistent numerically efficient procedure regularization corresponding regularized solutions are free from caused by regain periodicity translational invariance supercells. Unlike other existing methods, our approach applicable general anisotropic elasticity arbitrary dislocation arrangements. capabilities this methodology demonstrated application variety situations encountered in atomistic continuum dislocations. applications include introduction supercell subsequent simulations, calculations core energies Peierls stress dynamics simulations three dimensions.