TY  - JOUR
TI  - Investigation of Interactions of Acetylene Molecules with an Iron Nanowire and Its Effects on Mechanical Tensile Properties
AB  - Understanding complex atomistic-scales interactions mechanisms of reactive acetylene (C2H2)molecules with reactive pure iron nanowires (Fe NWs) including its effects on the tensilemechanical properties of NWs is a crucial task in nanotechnology, especially having practicalsignificance in the mechanical reliability, durability and stability. Therefore, we performedmolecular dynamics (MD) simulations based on ReaxFF reactive force field interatomicpotential model to investigate the interactions of C2H2 molecules with surface of cylindricalpure Fe NW and its fundamental effects on the tensile mechanical deformations properties ofNWs at three different strain rates. Our results reveal that the chemical energetic reactions onthe free surface of cylindrical Fe NW with C2H2 molecules in the gas phase form FexCyHzshell layer at temperature T=300 K. The presence of FexCyHz shell layer on the free surface ofNW has a significant effect on the mechanical tensile deformation mechanism of the NWs.
AU  - aral, gurcan
DO  - 10.16984/saufenbilder.793699
PY  - 2021
JO  - Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi
VL  - 25
IS  - 1
SN  - 1301-4048
SP  - 220
EP  - 229
DB  - TRDizin
UR  - http://search/yayin/detay/420809
ER  -