Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/6004
Title: Effects of oxidation on tensile deformation of iron nanowires: Insights from reactive molecular dynamics simulations
Authors: Aral, Gürcan
Wang, Yun-Jiang
Ogata, Shigenobu
Van Duin, Adri C.T.
Aral, Gürcan
Keywords: Bond strength
Crystallography
Oxidation
Nanowires
Tensile strain
Plastic deformation
Issue Date: 7-Oct-2016
Publisher: American Institute of Physics
Source: Aral, G., Wang, Y.-J., Ogata, S., and Van Duin, A.C.T. (2016). Effects of oxidation on tensile deformation of iron nanowires: Insights from reactive molecular dynamics simulations. Journal of Applied Physics, 120(13). doi:10.1063/1.4963828
Abstract: The influence of oxidation on the mechanical properties of nanostructured metals is rarely explored and remains poorly understood. To address this knowledge gap, in this work, we systematically investigate the mechanical properties and changes in the metallic iron (Fe) nanowires (NWs) under various atmospheric conditions of ambient dry O2 and in a vacuum. More specifically, we focus on the effect of oxide shell layer thickness over Fe NW surfaces at room temperature. We use molecular dynamics (MD) simulations with the variable charge ReaxFF force field potential model that dynamically handles charge variation among atoms as well as breaking and forming of the chemical bonds associated with the oxidation reaction. The ReaxFF potential model allows us to study large length scale mechanical atomistic deformation processes under the tensile strain deformation process, coupled with quantum mechanically accurate descriptions of chemical reactions. To study the influence of an oxide layer, three oxide shell layer thicknesses of ∼4.81 Å, ∼5.33 Å, and ∼6.57 Å are formed on the pure Fe NW free surfaces. It is observed that the increase in the oxide layer thickness on the Fe NW surface reduces both the yield stress and the critical strain. We further note that the tensile mechanical deformation behaviors of Fe NWs are dependent on the presence of surface oxidation, which lowers the onset of plastic deformation. Our MD simulations show that twinning is of significant importance in the mechanical behavior of the pure and oxide-coated Fe NWs; however, twin nucleation occurs at a lower strain level when Fe NWs are coated with thicker oxide layers. The increase in the oxide shell layer thickness also reduces the external stress required to initiate plastic deformation.
URI: https://doi.org/10.1063/1.4963828
http://hdl.handle.net/11147/6004
ISSN: 0021-8979
0021-8979
1089-7550
Appears in Collections:Physics / Fizik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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