Topological fingerprints for intermetallic compounds for the automated classification of atomistic simulation data

摘要

We introduce a method to determine intermetallic crystal phases by creating topological fingerprints using coordination polyhedra. Many intermetallic crystal phases have complex structures that cannot be determined from the information of their nearest neighbour environment alone, but need information from a further reaching local environment. We obtain the coordination polyhedra of each atom in the structure and use this information in a topological fingerprint to determine the crystal phases in the structure as locally as possible. This allows us to analyse complex crystal phases like the topologically close-packed phases and multi-phase structures. With the information extracted from the coordination polyhedra and topological fingerprint, it is also possible to find and identify point and extended defects. Therefore, our method is able to track interface regions in multi-phase structures, and follow structural changes during phase transformations.