Virtual XRD Method in Molecular Dynamics Simulation and a Case Study for Fe16N2 and Fe8N Thin Films

X-ray diffractionX-ray diffraction (XRD) (XRD) is one of the central experimental metrology tools in materialsMaterials characterizationCharacterization. Molecular dynamics (MDMolecular dynamics (MD)) modeling engine, such as LAMMPSLarge-scale atomic/molecular massively parallel simulator (LAMMPS), provides a powerful computation function to help analyze atomic samples in simulation with a virtual XRD method. The implemented virtual XRD computation is a particularly effective atomic analysis tool in MDMolecular dynamics (MD) study. However, the current version of virtual XRD pattern is calculated as powder diffraction nature even if the atomic sample is highly textured or single crystal. In this research, we developed methods to enable XRDX-ray diffraction (XRD) analysis on crystal structuresStructure such as the highly textured α′-Fe8N and αʺ-Fe16N2Fe16N2 materialMaterials system. We showed the verified crystalline textureTexture can be generated, and the refined diffraction patterns with textureTexture correction can be used to analyze the chemical ordering and composition.