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Zhou Y.,Kunming University of Science and Technology | Zhou Y.,Key Laboratory for Nonferrous Vacuum Metallurgy of Yunnan Province | Lu Y.,Kunming University of Science and Technology | Lu Y.,Key Laboratory for Nonferrous Vacuum Metallurgy of Yunnan Province | And 9 more authors.
Zhenkong Kexue yu Jishu Xuebao/Journal of Vacuum Science and Technology | Year: 2015

Thekey parameters of the thermodynamic models of the molten alloyswere calculated in artificial fish swarm algorithm (AFSA) to simplify and improve the data-processing accuracy of the experimental results in conventional methods. The molten alloys commonly involved in vacuum distillation, including the Cd-Zn (strong positive deviation), Ag-Pb (weak positive deviation), Bi-Tl (strong negative deviation), Pb-Sb (weak negative deviation) and In-Sn (co-existed deviation), were selected for the analysis in AFSA and the major parameters, such as Ωij of the molecular interaction volume model (MIVM), Bij and Bji of the regular solution model, were numerically calculated with self-developed Java software by minimizing the mean deviation S between the analytically predicted and literature reported activity coefficients. The preliminary results show that AFSA considerably improves the prediction precision of Ωij, Bij and Bji, widening their applications in binary alloy systems. © 2015, Science Press. All right reserved. Source


Zhou Y.,Kunming University of Science and Technology | Zhou Y.,Key Laboratory for Nonferrous Vacuum Metallurgy of Yunnan Province | Lu Y.,Kunming University of Science and Technology | Lu Y.,Key Laboratory for Nonferrous Vacuum Metallurgy of Yunnan Province | And 10 more authors.
Zhenkong Kexue yu Jishu Xuebao/Journal of Vacuum Science and Technology | Year: 2015

A b initio molecular dynamics simulation was performed to understand the structures, stabilities and evaporation properties of sulfur clusters, Sn(n≤8), at high temperature in vacuum. First, the possible reactions of Sn-clusters at 1273~2073 K and 10 Pa, and Gibbs free energies were calculatedwith HSCchemistry 5.1 software. Next, the ground-state geometries of the Sn-clusters were optimized in density functional theory (DFT) with generalized gradient approximation for the exchange-correlation functional. Finally, the Sn-clusters with optimized geometries were modeled, calculated in molecular dynamics, and simulated in DFT with Cambridge Sequential Total Energy Package (CASTEP) code of Material Studio. Besides, the structures and bond-lengths of Sn-clusters, before and after the simulation, and the evaporation behavior of S2 were evaluated. The simulated results show that S2 molecule dominates lusters, because of its highest thermal stability. We suggest that the calculated evaporation properties of S2 be of technological interest in vacuum distillation of sulfide containing materials. ©, YYYY, Science Press. All right reserved. Source

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