Modelling and ab-initio molecular dynamics simulation of high temperature sulfur cluster vapor in vacuum

被引：0

作者：

Zhou, Yuezhen ^{[1
,2
]}

Lu, Yong ^{[1
,2
]}

Liu, Dachun ^{[1
,2
,3
]}

Chen, Xiumin ^{[1
,2
,3
]}

Li, Wei ^{[1
,2
]}

Dong, Yanqi ^{[1
,2
]}

机构：

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

[2] Key Laboratory for Nonferrous Vacuum Metallurgy of Yunnan Province, Kunming

[3] State Key Laboratory Breeding Base of Complex Nonferrous Metal Resources Clear Utilization in Yunnan Province, Kunming

来源：

Zhenkong Kexue yu Jishu Xuebao/Journal of Vacuum Science and Technology | 2015年 / 35卷 / 10期

关键词：

Ab initio molecular dynamics; High temperature; Sulfur molecules; Thermodynamics; Vacuum;

D O I：

10.13922/j.cnki.cjovst.2015.10.19

中图分类号：

学科分类号：

摘要：

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.

引用

页码：1270 / 1275

页数：5

共 4 条

[1]

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[2]

Parr R.G., Density Functional Theory, Annual Review of Physical Chemistry, 34, 1, pp. 631-656, (1983)

[3]

Perdew J.P., Wang Y., Accurate and Simple Analytic Representation of the Electron-Gas Ccorrelation Energy, Physical Review, B45, 33, (1992)

[4]

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