Topological approach to separate order from disorder in simulated atomic arrays

Computer simulations involving transitions between ordered (crystalline) and disordered phases in solids are common in material science. Usually, it is of interest to know, which atoms in simulated atomic arrays belong to crystalline phase and which are in 'disordered' state (melt, amorphous pockets, individual point defects, etc.). In this paper we discuss a possible strategy to achieve this knowledge, using only information about simulated atomic positions and applying topological processing of the local atomic environments. The steps in practical realization of this strategy are discussed in more detail