Study on Sn-Sb alloy by Ab-Initio Molecular Dynamic Simulation

2018 5th International Conference on Advanced Composite Materials and Manufacturing Engineering

Pu, Zhenghao^1,2,3 ; Zhang, Huan^1,2,3 ; Li, Yifu^1,2,3 ; Yang, Bin^1,2,3

National Engineering Laboratory for Vacuum Metallurgy, Kunming University of Science and Technology, Kunming

650093, China^1

Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming

650093, China^2

State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization, Kunming University of Science and Technology, Kunming

650093, China^3

关键词: Ab initio molecular dynamics;    Ab initio molecular dynamics simulation;    Coordination number;    Experimental conditions;    Mean square displacement;    Radial distribution functions;    Secondary resources;    Vacuum distillation;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/394/3/032098/pdf
DOI  :  10.1088/1757-899X/394/3/032098

来源: IOP

【 摘 要 】

Sn-Sb alloy was the secondary resources of tin and antimony in metal recovery process and massively exist in the smelting and refining of crude tin. Vacuum distillation can effectively separate and recycle tin. Ab-initio molecular dynamics can reveal the microscopic atomic motion and provide theoretical basis for the separation of Sn-Sb alloy. The author calculated the Radial distribution function (RDF), coordination number (CN), Mean square displacement (MSD), diffusion coefficient (DC) and structure factor of the Sn-Sb system. The results showed that the Ab-initio molecular dynamics simulation can forecast the best experimental conditions in vacuum distillation.