Atomistic insights on the influence of pre-oxide shell layer and size on the compressive mechanical properties of nickel nanowires

Gurcan Aral, Md Mahbubul Islam, Yun Jiang Wang, Shigenobu Ogata, Adri Van Duin

Research output: Contribution to journalArticle

Abstract

We used ReaxFF reactive molecular dynamics simulations to systematically investigate the effects of a pre-oxide shell layer on the mechanical properties of [001]-oriented nickel (Ni) nanowires (NWs) under the uniaxial compressive loading at room temperature. The pristine Ni NWs are considered as references to compare the mechanical properties of the oxide-coated NWs. We found that the mechanical properties of pristine Ni NWs under uniaxial compression are sensitive to both the diameter of the NWs and the pre-oxide shell layer, and their combined effect determines the overall stress and strain behaviors. The compressive strength of the pristine NWs decreases significantly with the decreasing diameter. We observe that the native defected amorphous pre-oxide shell layer with ∼1.0 nm thickness leads to a lowering of the mechanical compressive resistivity of NWs and causes additional softening. Oxide-coated NWs exhibit a lesser size-dependent unique properties and a lower overall yield strength compared to their pristine counterparts. The reduction of the mechanical compressive yield stress and strain with the decreasing diameter is due to the substantial changes in plastic flow as well as correlated with the existence of the pre-oxide shell layer as compared to its pristine counterpart. Particularly, pre-oxide shell layers have pronounced effects on the initiation of initial dislocations to onset plastic deformation and consequently on the overall plastic response.

Original languageEnglish (US)
Article number165102
JournalJournal of Applied Physics
Volume125
Issue number16
DOIs
StatePublished - Apr 28 2019

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nanowires
nickel
mechanical properties
oxides
plastic flow
compressive strength
yield strength
softening
plastic deformation
plastics
molecular dynamics
electrical resistivity
causes
room temperature
simulation

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Cite this

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title = "Atomistic insights on the influence of pre-oxide shell layer and size on the compressive mechanical properties of nickel nanowires",
abstract = "We used ReaxFF reactive molecular dynamics simulations to systematically investigate the effects of a pre-oxide shell layer on the mechanical properties of [001]-oriented nickel (Ni) nanowires (NWs) under the uniaxial compressive loading at room temperature. The pristine Ni NWs are considered as references to compare the mechanical properties of the oxide-coated NWs. We found that the mechanical properties of pristine Ni NWs under uniaxial compression are sensitive to both the diameter of the NWs and the pre-oxide shell layer, and their combined effect determines the overall stress and strain behaviors. The compressive strength of the pristine NWs decreases significantly with the decreasing diameter. We observe that the native defected amorphous pre-oxide shell layer with ∼1.0 nm thickness leads to a lowering of the mechanical compressive resistivity of NWs and causes additional softening. Oxide-coated NWs exhibit a lesser size-dependent unique properties and a lower overall yield strength compared to their pristine counterparts. The reduction of the mechanical compressive yield stress and strain with the decreasing diameter is due to the substantial changes in plastic flow as well as correlated with the existence of the pre-oxide shell layer as compared to its pristine counterpart. Particularly, pre-oxide shell layers have pronounced effects on the initiation of initial dislocations to onset plastic deformation and consequently on the overall plastic response.",
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Atomistic insights on the influence of pre-oxide shell layer and size on the compressive mechanical properties of nickel nanowires. / Aral, Gurcan; Islam, Md Mahbubul; Wang, Yun Jiang; Ogata, Shigenobu; Van Duin, Adri.

In: Journal of Applied Physics, Vol. 125, No. 16, 165102, 28.04.2019.

Research output: Contribution to journalArticle

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AU - Islam, Md Mahbubul

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AU - Van Duin, Adri

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