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

Gürcan ARAL

Makale detayları

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

Yazarlar:

Gürcan ARAL

Ana Başlıklar:

İmalat

Dergi:

Sakarya University Journal of Science 2021 Vol.25 Issue 1, pp.220-229

Belge Tipi:

Makale

Yayın Tarihi:

1/2021

Belge Dili:

İngilizce

Document ID (Org No.):

2000556548

Özet:

 

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.

Makale detayları

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

Yazarlar: Gürcan ARAL

Ana Başlıklar: İmalat

Dergi: Sakarya University Journal of Science 2021 Vol.25 Issue 1, pp.220-229

Belge Tipi: Makale

Yayın Tarihi: 1/2021

Belge Dili: İngilizce

Document ID (Org No.): 2000556548

Sayı

Yazarlar:

Gürcan ARAL

Ana Başlıklar:

İmalat

Dergi:

Sakarya University Journal of Science 2021 Vol.25 Issue 1, pp.220-229

Belge Tipi:

Makale

Yayın Tarihi:

1/2021

Belge Dili:

İngilizce

Document ID (Org No.):

2000556548