Thermodynamic analysis and dynamics simulation on reaction of Al2O and AlCl2 with carbon under vacuum

被引：5
|
作者：
Lu Yong [1 ,2 ]
Zhou Yue-zhen [1 ,2 ]
Chen Xiu-min [1 ,2 ]
Li Zi-yong [1 ,2 ]
Yu Qing-chun [1 ,2 ]
Liu Da-chun [1 ,2 ]
Yang Bin [1 ,2 ]
Xu Bao-qiang [1 ,2 ]
机构：
[1] Kunming Univ Sci & Technol, Natl Engn Lab Vacuum Met, Kunming 650093, Peoples R China
[2] Yunnan Prov Key Lab Nonferrous Vacuum Met, Kunming 650093, Peoples R China
来源：
JOURNAL OF CENTRAL SOUTH UNIVERSITY | 2016年 / 23卷 / 02期
基金：
中国国家自然科学基金;
关键词：
Ab initio molecular dynamics; carbothermic-chlorination (AlCl2) reaction; thermodynamics; interaction; Al2O; ALUMINUM CARBOTHERMIC TECHNOLOGY; DISPROPORTIONATION; REDUCTION; ENERGY;
D O I：
10.1007/s11771-016-3072-6
中图分类号：
TF [冶金工业];
学科分类号：
0806 ;
摘要：
The feasibility study of the AlCl(g) generated by Al2O-AlCl2-C system under vacuum was carried out by thermodynamic analysis and CASTEP package of the Material Studio program which was based on density functional theory (DFT) formalism. Thermodynamic calculations indicate that AlCl and CO molecules can be formed under conditions of temperature 1760 K and the pressure of 60 Pa. The interaction of Al2O and AlCl2 with C shows that the chemical adsorption of Al2O and AlCl2 does take place on C(001) crystal plane, and at the same time, new chemical bond is formed between Al atom in Al2O and Cl atoms from one of the Al-Cl bonds in AlCl2. The results, after 1.25 ps dynamics simulation, indicate that adsorbed AlCl molecules are generated and CO molecule will be formed in this system, and they will escape from C(001) surface after a longer period of dynamic simulation time. It means that the reaction of Al2O and AlCl2 with C can be carried out under given constraint condition.
引用
收藏
页码：286 / 292
页数：7
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