Modelling the structure of Ni65B35 metallic glass by reverse Monte Carlo simulation

Abstract

Reverse Monte Carlo (RMC) simulation was applied for modelling the atomic level structure of the Ni65B35 amorphous metallic alloy. Three experimental total structure factors from isotopic substitution neutron diffraction measurements were used as input data. Using the particle configurations that were provided by the RMC calculations, neighbour distribution functions and cosine distribution of bond angles were evaluated. Local symmetries were found to be well defined around Ni atoms. B atoms are distributed more randomly. Using constraints on the B-B coordination number it is shown that the presence of boron pairs or the formation of boron chains are possibilities. None of these implications changed the local structure considerably, although we could not fully impose the constraints, because the level of RMC fit would have deteriorated.