Noncrystalline structure created through ensemble of clusters in metastable cubic Zr2Ni structure by their random rotations and subsequent annealing

A method to treat a part of atomic arrangements in a crystalline structure as hypothetical clusters was applied to analyze the similarity in local atomic arrangements between a noncrystalline structure and its corresponding crystalline structure. The molecular dynamics (MD) simulation revealed that a metastable cubic Zr2Ni crystalline structure transforms into a noncrystalline structure by permitting random cluster-rotations followed by annealing at a low temperature. The analyses for pair-distribution and interference functions exhibit a feature of noncrystalline structure, and qualitatively reproduce the features of experimental data.