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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have