Structural analysis of models for the amorphous metallic alloy Fe100-xPx

Abstract

Relaxed structural models are used to present the construction and structural analysis of the amorphous metallic alloy Fe_100-xP_x. The pair distribution functions agree fairly well with experimental values. The analysis of the Voronoi polyhedra can be understood in terms of the changes in alloy composition and the tightly captured P atoms in the framework of the Fe atoms. Analysis of the geometrical configuration of near-neighbour Fe atoms around P atoms shows that the symmetry of the local atomic environment around the P atoms is very similar to that in the crystalline Fe₃P.