Fig. 8: Annealing of random Fe-O structures.
From: Development of an atomic cluster expansion potential for iron and its oxides
a Snapshots of an annealing MD-MC simulation of an initially random structure comprising 4480 atoms and a fixed oxygen concentration xO = 55%. b Evolution of the symmetry of the underlying oxygen sublattice as a function of simulation time obtained using a common neighbor analysis algorithm as implemented in the OVITO software64. The times of the snapshots shown in (a) are marked by vertical lines. c Radial distribution function (RDF) for pairs of Fe↑−O (brown), Fe↓−O (purple) and O−O (red) after annealing the system for 1.3 ns.
