ReaxFF Molecular Reactive Dynamics on Surface passivation of Al and AlH3

Use density functional theory to fit a ReaxFF reaction force field which is applicable to CHONAl systems. By applying this reaction force field, molecular reactive dynamics on surface permeation of Al and AlH3 are performed. Results show that the thickness of passivation layer of Al and AlH3 are obviously reduced under lower temperature. The thickness of passivation layer of Al is 0.9 nm and 1.5 nm when temperature is 200 K and 400 K, respectively. The passivation layer of AlH3 contain Al(OH)3 of 60% mass fraction at lower temperature, and the Al(OH)3 dehydrates and generates Al2O3 at 400 K).