A second nearest-neighbor modified embedded-atom method combined with a charge equilibration interatomic potential for the Al-O binary system
SCIE
SCOPUS
- Title
- A second nearest-neighbor modified embedded-atom method combined with a charge equilibration interatomic potential for the Al-O binary system
- Authors
- Lee, Ji-Su; Ji, Joonho; Oh, Sang-Ho; Lee, Byeong-Joo
- Date Issued
- 2023-10
- Publisher
- Elsevier B.V.
- Abstract
- An interatomic potential for the Al-O binary system has been developed within the formalism of the second nearest-neighbor modified embedded atom method (2NNMEAM) potential integrated with a charge equilibrium model (Qeq). The characteristics of aluminum oxide (energetic, structural, elastic and thermal stability) reproduced by this potential are in good agreements with experimental and first-principle calculations. As a result of tensile strain molecular dynamics simulation using the developed potential, the amorphous aluminum oxide thin film showed a remarkable elongation of more than 80 %, consistent with experiments and other simulations. This highly reproducible potential of the Al-O binary system is expected to be applied in fields utilizing alumina nanofilms.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/120297
- DOI
- 10.1016/j.commatsci.2023.112505
- ISSN
- 0927-0256
- Article Type
- Article
- Citation
- Computational Materials Science, vol. 230, 2023-10
- Files in This Item:
- There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.