Details
| Original language | English |
|---|---|
| Article number | 128342 |
| Journal | Surface and Coatings Technology |
| Volume | 437 |
| Early online date | 12 Mar 2022 |
| Publication status | Published - 15 May 2022 |
Abstract
Oxygen is often a significant disruptive factor in many production engineering processes and efforts have been made to limit or remove these oxide layers during manufacturing. However, the mechanical properties of oxide layers and their relationship to the raw material are not yet fully understood. In this work, we examine the nanoindentation process on Al surfaces covered with a native oxide layer of various thicknesses using molecular dynamics (MD) models and experiments. For MD simulations, the most advanced interatomic potentials, COMB3 and ReaxFF, are employed to model the interaction between Al and O elements. The two potentials were thoroughly tested and compared with the Embedded Atom Method (EAM). According to our findings, the oxide layer has a significant impact on defect emission in the substrate. However, the behavior of the oxide layer during the indentation process is different for the two potentials. In agreement with experiments, the COMB3 potential shows crack initiation and propagation. The ReaxFF potential displays a pile-up of atoms surrounding the indenter, but no cracks are visible.
Keywords
- Alumina, Aluminum, Hardness, Molecular dynamic simulations, Nanoindentation, Native oxide layer
ASJC Scopus subject areas
- Chemistry(all)
- General Chemistry
- Physics and Astronomy(all)
- Condensed Matter Physics
- Physics and Astronomy(all)
- Surfaces and Interfaces
- Materials Science(all)
- Surfaces, Coatings and Films
- Materials Science(all)
- Materials Chemistry
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In: Surface and Coatings Technology, Vol. 437, 128342, 15.05.2022.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Nanoindentation in alumina coated Al
T2 - Molecular dynamics simulations and experiments
AU - Luu, Hoang Thien
AU - Raumel, Selina
AU - Dencker, Folke
AU - Wurz, Marc
AU - Merkert, Nina
N1 - Funding Information: The authors gratefully acknowledge for supports from Simulation Science Center Clausthal/Göttingen. The project was funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) — Project-ID 394563137-SFB 1368 . N.M. acknowledges funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation, GU 1530/6-1 ). The work was supported by the North-German Supercomputing Alliance (HLRN). H.-T.L. gratefully acknowledges Dr. V-X Tran, Dr.-Ing. Sandeep P. Patil for useful conversations and the authors thank Dr. David Mercier for important discussions on size effects during indentation.
PY - 2022/5/15
Y1 - 2022/5/15
N2 - Oxygen is often a significant disruptive factor in many production engineering processes and efforts have been made to limit or remove these oxide layers during manufacturing. However, the mechanical properties of oxide layers and their relationship to the raw material are not yet fully understood. In this work, we examine the nanoindentation process on Al surfaces covered with a native oxide layer of various thicknesses using molecular dynamics (MD) models and experiments. For MD simulations, the most advanced interatomic potentials, COMB3 and ReaxFF, are employed to model the interaction between Al and O elements. The two potentials were thoroughly tested and compared with the Embedded Atom Method (EAM). According to our findings, the oxide layer has a significant impact on defect emission in the substrate. However, the behavior of the oxide layer during the indentation process is different for the two potentials. In agreement with experiments, the COMB3 potential shows crack initiation and propagation. The ReaxFF potential displays a pile-up of atoms surrounding the indenter, but no cracks are visible.
AB - Oxygen is often a significant disruptive factor in many production engineering processes and efforts have been made to limit or remove these oxide layers during manufacturing. However, the mechanical properties of oxide layers and their relationship to the raw material are not yet fully understood. In this work, we examine the nanoindentation process on Al surfaces covered with a native oxide layer of various thicknesses using molecular dynamics (MD) models and experiments. For MD simulations, the most advanced interatomic potentials, COMB3 and ReaxFF, are employed to model the interaction between Al and O elements. The two potentials were thoroughly tested and compared with the Embedded Atom Method (EAM). According to our findings, the oxide layer has a significant impact on defect emission in the substrate. However, the behavior of the oxide layer during the indentation process is different for the two potentials. In agreement with experiments, the COMB3 potential shows crack initiation and propagation. The ReaxFF potential displays a pile-up of atoms surrounding the indenter, but no cracks are visible.
KW - Alumina
KW - Aluminum
KW - Hardness
KW - Molecular dynamic simulations
KW - Nanoindentation
KW - Native oxide layer
UR - http://www.scopus.com/inward/record.url?scp=85126835473&partnerID=8YFLogxK
U2 - 10.1016/j.surfcoat.2022.128342
DO - 10.1016/j.surfcoat.2022.128342
M3 - Article
AN - SCOPUS:85126835473
VL - 437
JO - Surface and Coatings Technology
JF - Surface and Coatings Technology
SN - 0257-8972
M1 - 128342
ER -