Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/7503
Title: Oxyhydroxide of metallic nanowires in a molecular H2O and H2O2 environment and their effects on mechanical properties
Authors: Aral, Gürcan
İslam, Md Mahbubul
Wang, Yun-Jiang
Ogata, Shigenobu
van Duin, Adri C. T.
Keywords: Nanowires
Oxidation process
Hydrogen peroxide
Metallic iron
Issue Date: 2018
Publisher: Royal Society of Chemistry
Source: Aral, G., İslam, M. M., Wang, Y.-J., Ogata, S., van Duin, A. C. T. (2018). Oxyhydroxide of metallic nanowires in a molecular H2O and H2O2 environment and their effects on mechanical properties. Physical Chemistry Chemical Physics, 20(25), 17289-17303. doi:10.1039/c8cp02422g
Abstract: To avoid unexpected environmental mechanical failure, there is a strong need to fully understand the details of the oxidation process and intrinsic mechanical properties of reactive metallic iron (Fe) nanowires (NWs) under various aqueous reactive environmental conditions. Herein, we employed ReaxFF reactive molecular dynamics (MD) simulations to elucidate the oxidation of Fe NWs exposed to molecular water (H2O) and hydrogen peroxide (H2O2) environment, and the influence of the oxide shell layer on the tensile mechanical deformation properties of Fe NWs. Our structural analysis shows that oxidation of Fe NWs occurs with the formation of different iron oxide and hydroxide phases in the aqueous molecular H2O and H2O2 oxidizing environments. We observe that the resulting microstructure due to pre-oxide shell layer formation reduces the mechanical stress via increasing the initial defect sites in the vicinity of the oxide region to facilitate the onset of plastic deformation during tensile loading. Specifically, the oxide layer of Fe NWs formed in the H2O2 environment has a relatively significant effect on the deterioration of the mechanical properties of Fe NWs. The weakening of the yield stress and Young modulus of H2O2 oxidized Fe NWs indicates the important role of local oxide microstructures on mechanical deformation properties of individual Fe NWs. Notably, deformation twinning is found as the primary mechanical plastic deformation mechanism of all Fe NWs, but it is initially observed at low strain and stress level for the oxidized Fe NWs.
URI: https://doi.org/10.1039/c8cp02422g
https://hdl.handle.net/11147/7503
ISSN: 1463-9076
1463-9084
1463-9076
Appears in Collections:Physics / Fizik
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
Sürdürülebilir Yeşil Kampüs Koleksiyonu / Sustainable Green Campus Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

Files in This Item:
File Description SizeFormat 
7503.pdfMakale (Article)3.32 MBAdobe PDFThumbnail
View/Open
Show full item record

CORE Recommender

SCOPUSTM   
Citations

8
checked on Oct 1, 2022

WEB OF SCIENCETM
Citations

15
checked on Oct 1, 2022

Page view(s)

318
checked on Oct 3, 2022

Download(s)

132
checked on Oct 3, 2022

Google ScholarTM

Check

Altmetric


Items in GCRIS Repository are protected by copyright, with all rights reserved, unless otherwise indicated.