Noncrystalline atomic arrangements computationally created from crystalline compound by treating groups of atoms as hypothetical clusters

A computational method to create a noncrystalline structure from a crystalline compound related to metallic glass has been proposed based on the idea that groups of atoms in a compound can be treated as hypothetical clusters. This computational method was applied to the C6Cr23 structure, which was viewed as an ensemble of clusters and remaining atoms in its a unit cell. Allowing the clusters to randomly rotate around their centers of mass caused drastic changes in the atomic arrangements from a crystalline to noncrystalline-like structure in the as-prepared structure. A subsequent relaxation in the molecular dynamics simulation confirmed the noncrystalline character of the atomic arrangements in the relaxed structure.