Prediction of Vapor-Liquid Equilibria for Pb-Pd and Pb-Pt Alloys Using Ab Initio Methods in Vacuum Distillation

摘要

The vapor-liquid equilibrium (VLE) phase diagrams of Pb-Pd and Pb-Pt alloy systems in vacuum distillation were obtained based only on pure-component properties and the structures of the atoms. The interaction energies between pairs of atoms were calculated from ab initio methods and were used as the input energy parameters for the Wilson equation. The calculated activity data of the components, using energy parameters which were obtained by ab initio methods, are in good agreement with the experimental data. It is revealed that a cluster size of eight atoms, optimized using the NVT ensemble at 300 K, a time step of 1 femtosecond, and the simulation time 10 ps gives a good representation of the liquid phase systems. This approach can be used to obtain accurate VLE predictions for alloy systems in vacuum distillation. The VLE phase diagram has a significant advantage in guiding experiment and industrial production in vacuum metallurgy.