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

Understanding complex atomistic-scales 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 molecular dynamics (MD) simulations based on ReaxFF reactive force field interatomic potential model to investigate the interactions of C2H2 molecules with surface 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.

PDF

___

[1] A. Ali, H. Zafar, M. Zia, I.U. Haq, A.R. Phull, J.S. Ali, and A. Hussain, “Synthesis, characterization, applications, and challenges of iron oxide nanoparticles,” Nanotechnology, Science and Applications, vol. 9, pp. 49–67, 2016.

[2] M. Krajewski, K. Brzozka, W.S. Lin, H.M. Lin, M. Tokarczyk, J. Borysiuk, G. Kowalskia, and D. Wasik, “High temperature oxidation of iron-iron oxide core-shell nanowires composed of iron nanoparticle,” Physical Chemistry Chemical Physics, vol. 18, pp. 3900–3909, 2016.

[3] K. Gandha, J. Mohapatra, M.K Hossain, K. Elkins, N. Poudyal, K. Rajeshwarb, and J.P. Liu, “Mesoporous iron oxide nanowires: synthesis, magnetic and photo catalytic properties,” RSC Advances, vol. 93, pp. 90537–90546, 2016.

[4] P. Landau, Q. Guo, P. Hosemann, Y. Wang, and J. R. Greer, “Deformation of as-fabricated and helium implanted 100 nm-diameter iron nano-pillars,” Materials Science and Engineering: A, vo. 612, pp. 316–325, 2014.

[5] B. R. S. Rogne and C. Thaulow, “Strengthening mechanism of iron micro pillars,” Philosophical Magazine, vol. 95, pp. 1814–1828, 2015.

[6] B. Jeon, Q. V. Overmeere, A. C. T. van Duin, and S. Ramanathan, “Nano scale oxidation and complex oxide growth on single crystal iron surfaces and external electric field effects,” Physical Chemistry Chemical Physics, vol. 15, pp. 1821, 2013.

[7] G. Aral, Y. J. Wang, S. Ogata, and A. C. T. van Duin, “Effects of oxidation on tensile deformation of iron nanowires: Insights from reactive molecular dynamics simulations,” Journal of Applied Physics, vol. 120, no 13, pp. 135104–1–14, 2016.

[8] G. Aral, M. M. Islam, Y. J. Wang, S. Ogata, and A. C. T. van Duin, “Oxyhydroxide of metallic nanowires in a molecular H2O and H2O2 environment and their effects on mechanical properties,” Physical Chemistry Chemical Physics, vol. 20, no. 25, pp. 17289–17303, 2018.

[9] T. Pan, “Quantum chemistry-based study on iron oxidation at the iron-water interface: An X-ray analysis aided study,” Chemical Physics Letters, vol. 511, pp. 315–321, 2011.

[10] G. D. Lee, S. Han, J. Yu, and J. Ihm, “Catalytic decomposition of acetylene on Fe [001]: A first-principles study,” Physical Review B, vol. 66, pp. 081403– 081407, 2002.

[11] V. Kayastha, Y. K. Yap, S. Dimovski, and Y. Gogots, “Controlling dissociative adsorption for effective growth of carbon nanotubes,” Applied Physics Letters, vol. 85, no. 15, pp. 3265–3267, 2004.

[12] F. G. Sen, A. T. Alpas, A. C. T van Duin, and Y. Qi, “Oxidation-assisted ductility of aluminum nanowires,” Nature Communications, vol. 5, pp. 3959–3968, 2014.

[13] M. P. Allen and L. J. Tildesley, Computer Simulation of Liquids. New York, USA, Oxford University Press, 1987.

[14] K. I. Nomuro, R. K. Kalia, A. Nakano, and P. Vashishta, “A scalable parallel algorithm for large-scale reactive force field-field molecular dynamics simulations,” Computer Physics Communications, vol. 178, pp. 73–87, 2008.

[15] M. M. Islam, C. Zou, A. C. T. van Duin, and S. Raman, “Interactions of hydrogen with the iron and iron carbide interfaces: a ReaxFF molecular dynamics Study,” Physical Chemistry Chemical Physics, vol. 18, pp. 761–771, 2016.

[16] G. J. Martyna, M. L. Klein and M. Tuckerman, “Nose-Hoover chains: the canonical ensemble via continuous Dynamics,” Journal of Chemical Physics, vol. 97, pp. 2635–2643, 1992.

[17] A. Stukowski, “Visualization and analysis of atomistic simulation data with OVITO– the Open Visualization Tool,” Modeling and Simulation in Materials Science and Engineering, vol. 18, pp. 015012, 2010.

[18] G. J. Martyna, D. J. Tobias and M. L. Klein, “Constant pressure molecular dynamics algorithms,” Journal of Chemical Physics, vol. 101, no. 5, pp. 4177–4189, 1994.

[19] S. Plimpton, “Fast Parallel Algorithms for short-Range Molecular Dynamics,” Journal of Computational Physics, vol. 117, pp. 1–19, 1995.

[20] C. J. Healy, and G. J. Ackland, “Molecular dynamics simulations of compressiontension asymmetry in plasticity of Fe nanopillars,” Acta Materialia, vol. 70, pp. 105–112, 2014.

[21] L. Li, and M. Han, “Molecular dynamics simulations on tensile behaviors of singlecrystal bcc Fe nanowire: effects of strain rates and thermal environment,” Applied Physics A, Materials Science & Processing, vol. 123, no 450, pp. 1–7, 2017.

[22] L. Y. Zhao, and Y. Liu, “The influence mechanism of the strain rate on the tensile behavior of copper nanowire,” Science China Technological Sciences, vol. 62, pp. 2014–2020, 2019.

[23] H. Xie, T. Yu, W. Fang, F. Yin and D. F. Khan, “Strain-rate-induced bcc-to-hcp phase transformation of Fe nanowires,” Chinese Physics B, vol. 25, no. 12, pp. 126201–126207,2016