Binary Alloy Aluminum Zinc And Vacuum Distillation Experiment Research Of Molecular Dynamics Simulation

Molecular dynamics is one of the momentous methods in researching the structure of the melt because it can collective lots of microcosmic information and can simulate the macroscopic properties. Microstructure and transmission properties of the alloy at high temperature are all important parameters for the structure and properties of solid state alloy, and effect the separation and purification progress of the alloy, so become the focus of the present vacuum metallurgy and molecular dynamics reserch. Microstructures, clusters, and diffusion properties of Al-Zn alloy at diffrent temperatures were simulated at this research by molecular dynamics and ab initio molecular dynamics. And did systemic vacuum distillation experiments for Al-Zn binary alloy to explore the melt of microstructures and diffusion properties by vacuum distillation.Firstly, GGA and PBE inter-atomic potential are employed to describe inter-atomic interaction, the structure and properties evolution of the Al-Zn alloy at diffrent temperatures are simulated. With the ab initio molecular dynamics method on Radial Distribution Function, coordination number, Mean-square Displacements and Partial Density of States of Al-Zn alloy. With the parameter of the Radial Distribution Function, atomic interaction was analyzed. The coordination number with content of Al, Zn and Al-Zn are discussed, and compared the coordination number of homologous and heterologous atom. With the Mean-square Displacements, diffusion coefficient of Znl0A190binary alloy is analyzed. It is demonstrated that with the increases of temperature, the average distance between atoms and diffusion coefficient of the system are increased, but the coordination number of system is decreased. The melting point of the alloy of calculation effects was calculated and agree well with the experimental values.Afterwards, EAM and ME3Organic inter-atomic potential are employed to describe inter-atomic interaction, the structure and properties evolution of the Al-Zn alloy at diffrent temperatures are simulated, with the molecular dynamics method on Pair Correlation Function, coordination number, Mean-square Displacements and diffusion coefficient of Al-Zn alloy. The calculation effects of alloy were compared with the described earlier in this paper.The paper analyzes the feasibility of removing zinc from aluminum alloy scrap by using the method of vacuum distillation. The zinc of two kinds of aluminum alloy scrap which contains zinc10%,12.25%were removed by using the method of vacuum distillation. The theoretical analyses are in correspondence with the experimental data closely. In this paper, the use of vacuum distillation resolved the difficulties of removing zinc from aluminum alloy scrap containing zinc, friendly to the environment and will not cause secondary pollution.