Atom-by-atom chemistry of internal interfaces: simulations and experiments

The length scales accessible to experimental techniques for analysis of the three-dimensional chemistry of solids and feasible for atomistic simulation have converged. The three-dimensional atom probe is capable of reconstructing the chemistry of solids atom-by-atom with subnanometer resolution, while atomistic simulation techniques can calculate similar quantities for ensembles of hundreds of thousands of particles. We present recent progress in the calculation of the interfacial excess of a segregating species by both simulation and experiment.