ICCM Conferences, The 12th International Conference on Computational Methods (ICCM2021)

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Molecular dynamics study of oxygen adsorption and oxidation on aluminum surface
Youngoh Kim

Last modified: 2021-05-18


Since oxidation of aluminum has been applied in numerous fields from heterogeneous catalysis to microelectronics and electrodes, understanding the oxide growth mechanism of aluminum are important. The mechanism of aluminum oxide growth is explored with reactive molecular dynamics simulations. The oxide on the Al (111) with low surface energy grew the slowest. In addition, oxide coverage increased through the cluster growth mode that forms oxygen islands on the surface. These Al (111) surface oxide growth mechanisms successfully reproduce the results of experimental and density functional theory (DFT) calculations. In contrast, the other two surfaces were oxidized through a homogeneous growth mode. These growth modes are determined by the growth direction and surface structure of the initial oxide seed.


Molecular dynamics simulation; Oxidation

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