Investigation of Interactions of Acetylene Molecules with an Iron Nanowire and Its Effects on Mechanical Tensile Properties

Year 2021, Volume: 25 Issue: 1, 220 - 229, 01.02.2021

Gürcan Aral

Abstract

Understanding atomistic-scales complex interactions mechanisms of reactive acetylene (C2H2) molecules with reactive pure iron nanowires (Fe NWs) including its effects on the tensile mechanical properties of NWs is a crucial task in nanotechnology, especially having practical significance in the mechanical reliability, durability and stability. Therefore, we performed atomistic scale molecular dynamics (MD) simulations based on ReaxFF reactive interatomic potential to investigate the interactions of C2H2 molecules with surfaces of cylindrical pure Fe NW and its fundamental effects on the tensile mechanical deformations properties of NWs at three different strain rates. Our results reveal that the chemical energetic reactions on the free surface of cylindrical Fe NW with C2H2 molecules in the gas phase form FexCyHz shell layer at temperature T=300 K. The presence of FexCyHz shell layer on the free surface of NW has a significant effect on the mechanical tensile deformation mechanism of the NWs.

Keywords

acetylene, iron nanowires, molecular dynamics simulations, and reactive force field potential

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