Abstract
Molecular dynamics simulations were applied to investigate tensile behaviors of single-crystal Fe nanowire in 〈001〉 direction under different strain rates. Results show that the nanowire deforms by twinning with elements of K 1 = {112}, η2 = 〈111〉 and reorients from 〈001〉 to 〈110〉 in the tensile direction. Under low strain rate, tensile stress abruptly drops to zero after strain exceeds a critical value, and the nanowire fractures in a bcc structure. In contrast, tensile stress shows a nonlinear tail and the nanowire fractures in an amorphous configuration at high strain rate, and the higher the strain rate, the longer the tail will be. Furthermore, it demonstrates that Young’s modulus and yield stress are independent from strain rates at low temperature, and that both two properties and yield strain decrease as temperature increases.
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Refecrences
S. Suresh, J. Li, Deformation of the ultra-strong. Nature 456, 716–717 (2008)
Y. Cui, Q. Wei, H. Park, C.M. Lieber, Nanowire nanosensors for highly sensitive and selective detection of biological and chemical species. Science 293, 1289–1292 (2001)
R. Becham, E. Johnston-Halperin, Y. Luo et al., Bridging dimensions: demultiplexing ultrahigh-density nanowire circuits. Science 310, 465–468 (2005)
C.M. Lieber, Nanoscale science and technology: building a big future from small things. MRS Bull. 28, 486–491 (2003)
P. Yang, The chemistry and physics of semiconductor nanowires. MRS Bull. 30, 85–89 (2005)
S. Li, X. Ding, J. Li et al., High-efficiency mechanical energy storage and retrieval using interfaces in nanowires. Nano Lett. 10, 1774 (2010)
K. Xu, X.J. Tian, H.B. Yu et al., Large-scale assembly of Cu/CuO nanowires for nano-electronic device fabrication. Sci. China Tech. Sci. 57, 734–737 (2014)
E.W. Wong, P.E. Sheehan, C.M. Lieber, Nanobeam mechanics: elasticity, strength, and toughness of nanorods and nanotubes. Science 277, 1971–1975 (1997)
A. Alavi, K. Mirabbaszadeh, P. Nayebi et al., Molecular dynamics simulation of mechanical properties of Ni–Al nanowires. Comp. Mater. Sci. 50, 10–14 (2010)
J. Zhu, D. Shi, Reorientation mechanisms and pseudoelasticity in iron nanowires. J. Phys. D Appl. Phys. 44, 055404 (2011)
L. Sandoval, H.M. Urbassek, Transformation pathways in the solid-solid phase transitions of iron nanowire. Appl. Phys. Lett. 95, 191909 (2009)
L. Sandoval, H.M. Urbassek, Finite-size effects in Fe-nanowire solid–solid phase transitions: a molecular dynamics approach. Nano Lett. 9, 2290–2294 (2009)
S. Li, X. Ding, J. Deng et al., Superelasticity in bcc nanowires by a reversible twinning mechanism. Phys. Rev. B 82, 205435 (2010)
P. Wang, W. Chou, A. Nie et al., Molecular dynamics simulation on deformation mechanisms in body-centered-cubic molybdenum nanowires. J. Appl. Phys. 110, 093521 (2011)
G. Sainath, B. Choudhary, T. Jayakumar, Molecular dynamics simulation studies on the size dependent tensile deformation and fracture behavior of body centred cubic iron nanowire. Comp. Mater. Sci. 104, 76–83 (2015)
G. Sainath, B.K. Choudhary, Orientation dependent deformation behavior of BCC iron nanowires. Comp. Mater. Sci. 111, 406–415 (2016)
S. Plimpton, Fast parallel algorithms for short-range molecular dynamics. J. Comput. Phys. 117, 1–19 (1995)
M.S. Daw, S.M. Foiles, M.I. Baskes, The embedded-atom method: a review of theory and applications. Mater. Sci. Rep. 9, 251–310 (1993)
M. Mendelev, S. Han, D. Srolovitz et al., Development of new interatomic potentials appropriate for crystalline and liquid iron. Phil. Mag. 83, 3977–3994 (2003)
H. Ikeda, Y. Qi, T. Cagin et al., Strain rate induced amorphization in metallic nanowires. Phys. Rev. Lett. 82, 2900–2903 (1999)
R.W. Cahn, P. Haasen, Physical metallurgy (Elsiver, Amsterdam, 1996), p. 1908
L. Li, M. Han, G. Xiong, C. Li, A Molecular dynamics study on shearing single crystal iron. J. Wuhan Univ. Technol. Mater. Sci. Ed. (2016) (under review)
J.W. Christian, S. Mahajan, Deformation twinning. Prog. Mater Sci. 39, 1–157 (1995)
L. Li, M. Han, Shearing single crystal copper in molecular dynamics simulation at different temperatures. Comp. Mater. Sci. 87, 145–149 (2014)
L. Li, M. Han, Shear behaviors of single crystal nickel at different temperatures: molecular dynamics simulations. Appl. Phys. A 119, 1101–1107 (2015)
M. Friák, M. Sob, V. Vitek, Ab initio calculation of tensile strength in iron. Philos. Mag. 83, 3529–3537 (2003)
S. Saha, M. Motalab, M. Mahboob, Investigation on mechanical properties of polycrystalline W nanowire. Comp. Mater. Sci. 136, 52–59 (2017)
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This work was supported by the Natural Science Foundation of China under Grant number 51071125; the Natural Science Foundation of Fujian Province under Grant number 2015J05087; and the Natural Science Foundation of Jiangxi Province under Grant number 20161ACB20010.
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Li, L., Han, M. Molecular dynamics simulations on tensile behaviors of single-crystal bcc Fe nanowire: effects of strain rates and thermal environment. Appl. Phys. A 123, 450 (2017). https://doi.org/10.1007/s00339-017-1062-7
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DOI: https://doi.org/10.1007/s00339-017-1062-7