Computation of virtual X-ray diffraction patterns from discrete dislocation structures

摘要: Abstract A computational method to generate virtual micro-Laue X-ray diffraction patterns from discrete dislocation representations is presented. In order capture elastic strain and rotation heterogeneities in space, the takes a two-step approach, whereby deformation gradient field first evaluated at set of sampling points throughout volume, after which diffracting vectors each point are ray-traced their intensities integrated produce resulting patterns. non-singular formulation for developed avoid numerical artifacts arising when near cores. As an example, applied compute peaks on large scale strain-hardened microstructure single crystal copper obtained dynamics simulation.