Oxide growth characteristics on Al (100), (110), and (111) surfaces: A chemo-mechanical evaluation
- Title
- Oxide growth characteristics on Al (100), (110), and (111) surfaces: A chemo-mechanical evaluation
- Author
- 최준명
- Keywords
- Alumina; Oxidation; Oxide growth; Lattice orientation; Reactive force field
- Issue Date
- 2021-03
- Publisher
- ELSEVIER
- Citation
- MATERIALS TODAY COMMUNICATIONS, v. 26, Article no. 102006, 10pp
- Abstract
- The oxide growth mechanism on Al (100), (110) and (111) and the corresponding oxide film properties were examined using all-atom molecular dynamics simulations. The growth kinetics of the aluminum oxide film at a constant dose rate of oxygen were analyzed. Al (110), with a structurally unstable surface and a high surface energy, showed the highest oxide growth rate, oxygen adsorption rate, and adsorption energy. However, as the crystallinity of the surface structure collapsed as oxidation progressed, the reaction energy of Al (110) with atomic oxygen converged to the same value as that of Al (100) and (111). Instead, a high anisotropic residual stress remained in the oxide layer on Al (110) with the aid of high surface energy and anisotropic surface structure. The results suggest that although the chemical bonding features of the as-prepared oxide layers were similar, the intermediate process of oxide film formation and the resultant mechanical properties were highly dependent on surface crystallinity. The oxidation kinetics model presented in this work showed consistency with other reported ab initio calculations. Moreover, it also successfully reproduced the experimental fact that the formation speed of oxygen islands on Al (100) is more delayed than that on Al (111).
- URI
- https://www.sciencedirect.com/science/article/pii/S2352492820330178https://repository.hanyang.ac.kr/handle/20.500.11754/166929
- ISSN
- 2352-4928
- DOI
- 10.1016/j.mtcomm.2020.102006
- Appears in Collections:
- COLLEGE OF ENGINEERING SCIENCES[E](공학대학) > MECHANICAL ENGINEERING(기계공학과) > Articles
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