中文摘要：

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 Al Cl 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 Al Cl 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.

英文摘要：

The feasibility study of the AlCl（g） generated by Al_2O-AlCl_2-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 Al Cl and CO molecules can be formed under conditions of temperature 1760 K and the pressure of 60 Pa. The interaction of Al_2O and AlCl_2 with C shows that the chemical adsorption of Al_2O and AlCl_2 does take place on C（001） crystal plane, and at the same time, new chemical bond is formed between Al atom in Al_2O and Cl atoms from one of the Al-Cl bonds in AlCl_2. The results, after 1.25 ps dynamics simulation, indicate that adsorbed Al Cl 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 Al_2O and AlCl_2 with C can be carried out under given constraint condition.