MOLECULAR-DYNAMICS APPLIED TO A REVERSE MONTE-CARLO CONFIGURATION FOR AMORPHOUS NI81B19

The reverse Monte Carlo (RMC) method supplies atomic configurations that are in almost perfect agreement with experimental diffraction data. A serious drawback of the method, however, is the unphysical process by which the atoms are positioned. In this paper an RMC configuration for amorphous Ni81B19 is investigated by molecular dynamics (MD) simulations, a study that at the same time constitutes a test for the potentials used. It is found that one has to rescale the energy scales of the potentials in order to obtain satisfactory radial distribution functions for the MD configurations, both when the RMC configuration is used as a starting point and when the system is first melted and quenched. Most importantly, the atomic-level information for these MD configurations is very similar to that supplied by RMC calculations. The present results may be seen as a cross-validation of both computer simulation techniques.