The structural–magnetic properties relationship of amorphous pure Fe revealed by the minimum coordination polyhedron

Abstract Other than Fe–based amorphous alloys, the atomic configurations of amorphous pure Fe exhibit abundant topological local structures and exclude chemical effects on the local magnetic moment of a Fe atom. We thus employed amorphous pure Fe to investigate the structural–magnetic properties relationship by ab initio molecular dynamics simulations. Our results showed that the decreased volume leads to a reduction of absolute values of both positive and negative magnetic moments, which agrees with earlier investigations. Further, we employed the minimum coordination polyhedrons with the coordination number of 5–10 to depict the local structures, and found that there is a strong correlation between the minimum coordination polyhedrons and local magnetic moments. The local magnetic moments increase with the coordination number of the minimum coordination polyhedron; the larger distortion of the minimum coordination polyhedron corresponds to larger average magnetic moments.