AN ITERATIVE PROCEDURE FOR THE CREATION OF COMPUTER-MODELS OF NONCRYSTALLINE MATERIALS FROM DIFFRACTION DATA

The iterative procedure for the creation of a two-component model from diffraction data is described. The assumption of the pair character o f the interatomic interaction, the Born-Green-Bogoliubov equation (wit hout superposition approximation) and the molecular dynamics technique are used in this procedure. To test this procedure the partial pair c orrelation functions calculated from the target liquid and amorphous a lloy models were used as input data. The comparison of the target and reconstructed models shows that the structure features and the self-di ffusion coefficients (in the case of Liquid alloy) can be predicted by this procedure. (C) 1998 Elsevier Science B.V.