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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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