REVERSE MONTE-CARLO SIMULATION OF AMORPHOUS NI80P20 AND NI81B19

The structure of the metallic glasses Ni80P20 and Ni81B19 was simulated by means of the Reverse Monte Carte method. The starting configurations for the RMC runs were created by a static version of a Molecular Dynamics algorithm. As basis for the fitting procedure the partial pair correlation functions, as established by neutron diffraction - isotopic substitution experiments, were used, and almost perfect agreement was achieved. From the three-dimensional RMC dusters of 1500 atoms structural properties were deduced, which are not accessible from experimental pair correlation functions. A detailed analysis for the occurrence of distorted trigonal prisms was performed. The degree of trigonal prismatic ordering in the metallic glasses does not exceed substantially that in statistical reference clusters, where the Ni atoms are distributed randomly around the P or B atoms.