ReaxFF Molecular Reactive Dynamics on Surface passivation of Al and AlH3

Wenya Wu; Aoning Cao; Jiasheng Shi

doi:10.54097/8x406r65

Authors

Wenya Wu
Aoning Cao
Jiasheng Shi

DOI:

https://doi.org/10.54097/8x406r65

Keywords:

Molecular reactive dynamics; ReaxFF force field; Al; AlH3; passivation.

Abstract

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).

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References

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