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
相关论文
共 50 条
  • [1] Thermodynamic analysis and dynamics simulation on reaction of Al2O and AlCl2 with carbon under vacuum
    卢勇
    周岳珍
    陈秀敏
    李紫勇
    郁青春
    刘大春
    杨斌
    徐宝强
    Journal of Central South University, 2016, 23 (02) : 286 - 292
  • [2] Thermodynamic analysis and dynamics simulation on reaction of Al2O and AlCl2 with carbon under vacuum
    Yong Lu
    Yue-zhen Zhou
    Xiu-min Chen
    Zi-yong Li
    Qing-chun Yu
    Da-chun Liu
    Bin Yang
    Bao-qiang Xu
    Journal of Central South University, 2016, 23 : 286 - 292
  • [3] THERMODYNAMIC ANALYSIS AND DYNAMIC SIMULATION ON CARBOTHERMIC CHLORINATION REACTION OF Al2O UNDER VACUUM
    Lu, Yong
    Zhou, Yue-zhen
    Chen, Xiu-min
    Wang, Jia-ju
    Xu, Jun-jie
    Yu, Qing-chun
    Liu, Chun
    Yang, Bin
    LIGHT METALS 2016, 2016, : 433 - 438
  • [4] Mechanism and rate of reaction of Al2O, Al, and CO vapors with carbon
    Fruehan, RJ
    Li, Y
    Carkin, G
    METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE, 2004, 35 (04): : 617 - 623
  • [5] Mechanism and rate of reaction of Al2O, Al, and CO vapors with carbon
    R. J. Fruehan
    Y. Li
    Gerald Carkin
    Metallurgical and Materials Transactions B, 2004, 35 : 617 - 623
  • [6] Study on the Mechanism of Methylchlorosilanes Disproportionation Catalyzed by AlCl3/(AlCl2)--Al2O3
    Xu, Wenyuan
    Yang, Mei
    Li, Xiaoyan
    Yang, Shaoming
    Chen, Xi
    Fang, Zhili
    Wu, Xiaoxin
    Hong, Sanguo
    RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 2018, 92 (13) : 2634 - 2639
  • [7] Thermodynamic calculations and dynamics simulation on thermal-decomposition reaction of MoS2 and Mo2S3 under vacuum
    Liu, Fansong
    Zhou, Yuezhen
    Liu, Dachun
    Chen, Xiumin
    Yang, Chongfang
    Zhou, Liang
    VACUUM, 2017, 139 : 143 - 152
  • [8] Atomistic thermodynamic simulation of Ag/Al2O3 interfaces under O2 pressure
    State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Acad. of Sci., Shanghai 200050, China
    不详
    Wuji Cailiao Xuebao, 2007, 1 (119-122):
  • [9] Atomistic thermodynamic simulation of Ag/Al2O3 interfaces under O2 pressure
    Feng Ji-Wei
    Zhang Wen-Qing
    Jiang Wan
    JOURNAL OF INORGANIC MATERIALS, 2007, 22 (01) : 119 - 122
  • [10] Multi-step electrophoretic deposition of α-Al2O 3 nanoparticles on carbon substrate
    Sadeghi, A.A. (Sadeghi.ali.a@gmail.com), 1600, Materials and Energy Research Center (26):
12345