CCL: an algorithm for the efficient comparison of clusters

An efficient and robust algorithm for the comparison of clusters is presented. Several illustrative example applications are given, including the screening of sets of clusters generated during global optimizations and Monte Carlo/molecular dymanics simulations, the identification of specific structure fragments inside large clusters, and the study of structure-substructure relations of periodic crystals.

Evolution of order in amorphous-to-crystalline phase transformation of MgF₂

Pair distribution functions obtained from electron diffraction and molecular dynamics simulations were used to analyse the evolution of short-range order in amorphous-to-crystalline phase transformation of MgF₂. It was concluded that the metastable CaCl₂-type MgF₂ phase is stabilized by intergranular strains.