Abstract
The possibility of creation of a model from the total pair correlation functions (TPCF) was considered. The force algorithm of the model creation from the TPCFs is described. A procedure based on the Born–Green–Bogoliubov (BGB) equation (without superposition approximation) and the molecular dynamics (MD) technique was suggested. This procedure enables to create a model with TPCFs close to the target ones and to calculate the effective partial pair potentials. It is shown that the knowledge of two TPCFs of a two-component liquid alloy is not enough to create the adequate model. Such a model can be constructed from two TPCFs and pair correlation function (PCF) of one of the alloy components if the partial pair potentials do not depend on the concentration.
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