Virtual Diffraction Using LAMMPS

Virtual diffraction advances the synergy between experimental studies and computational modeling by creating x-ray and electron diffraction patterns directly from atomistic simulation data. To create these patterns, the virtual diffraction technique utilizes a highly parallelized algorithm to compute diffraction intensities across a three-dimensional mesh of reciprocal space. This algorithm is integrated into the LAMMPS molecular dynamics simulator enabling the immediate computation of virtual diffraction patterns using multimillion atom simulations. The virtual diffraction technique is sufficiently generic for any atom species and does not require a priori knowledge of the modeled crystal structure, which enables the exploration of a multitude of materials systems. This work presents the framework for computing virtual x-ray and electron diffraction patterns within LAMMPS atomistic simulations. The work highlights example synergies with experimental studies by exploring patterns created from atomistic simulations to identify the orientation and defect structure associated with individual grain boundaries.