The technique of high-resolution transmission electron microscopy (HREM) produces images that contain information about the atomic structure of the specimen. Within additional, very stringent, constraints, the HREM image can contain information about atomic structure of crystal defects, including grain boundaries and interfaces. to extract this information from the image it is necessary to compare the experimental image with a simulated image calculated based upon an atomic model of the specimen.2 in this comparison, investigators have been aided by the use of quantitative techniques.Atomistic simulations are often used to predict the atomic structure of crystal defects or to simulate the evolution of dynamic processes in crystals, e.g. radiation effects or dislocation motion and interaction. During the development of new models of interatomic interactions, the predictions of simulations are tested against experimental observations to validate new potentials. Grain boundary structure is a good test because atoms residing in the boundary experience environments (interatomic distances and angles) that are significantly different from those experienced by atoms residing in a perfect crystal lattice site.
Atomistic simulations of hydrogen and carbon segregation in α-iron grain boundaries
