Cyclic deformation behavior and microstructural evolution in nickel nanowire with internal void
Natraj YEDLA, Kumud Kant MEHTA
Abstract. In this study, the response to strain-controlled (SC) cyclic deformation behavior of nickel nanowire (NW) containing a void is investigated. The void is located at the center of the NW internally (coordinates of the center of the void (x, y, z) = 500 Å, 50Å, 50Å, radius = 15 Å). At first, the NW is subjected to uniaxial tensile deformation at a constant strain rate of 109 s-1 and at a temperature of 300 K to determine the mechanical properties. Peak stress = 13.1 GPa, yield strain = 0.162, and fracture strain = 0.193 are observed in the NW. Based on the tensile test results, the NW is then subjected to compression-tension cycles in the elastic strain amplitude range of 0.060.12 at a temperature of 300 K. The microstructural analysis during the tensile deformation shows that plastic deformation is localized near the void. The void acts as a source of dislocations. The expansion of the void takes place by the continuous emission of dislocations with the progress of deformation. Collapse of the void occurs at a strain of e = 0.186, followed by the failure of the NW. The SC cyclic behavior stress-strain cycles show an increase in the width of the loops with increasing cycles due to cyclic softening. Fracture of the NW is not observed even after 1000 cycles of cyclic deformation. The microstructural features during SC cyclic deformation reveal the formation of dislocation loops at the void surface and deformation bands on the NW surface.
Keywords
Molecular Dynamics, Strain-Control, Cyclic Deformation, Defects, Dislocations, Strain Localization
Published online 5/10/2026, 10 pages
Copyright © 2026 by the author(s)
Published under license by Materials Research Forum LLC., Millersville PA, USA
Citation: Natraj YEDLA, Kumud Kant MEHTA, Cyclic deformation behavior and microstructural evolution in nickel nanowire with internal void, Materials Research Proceedings, Vol. 65, pp 41-50, 2026
DOI: https://doi.org/10.21741/9781644904138-7
The article was published as article 7 of the book Processing and Characterization of Materials
Content from this work may be used under the terms of the Creative Commons Attribution 3.0 license. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.
References
[1] Costa IM, Cunha TR, Cichetto Jr L, et al. Investigation on the optical and electrical properties of undoped and Sb-doped SnO2 nanowires obtained by the VLS method. Phys E Low-dimensional Syst Nanostructures. 2021;134:114856. https://doi.org/10.1016/j.physe.2021.114856
[2] Sarkar J, Khan GG, Basumallick A. Nanowires: properties, applications and synthesis via porous anodic aluminium oxide template. Bull Mater Sci. 2007;30(3):271-290. https://doi.org/10.1007/s12034-007-0047-0
[3] Stafford CA. Metal nanowires: quantum transport, cohesion, and stability. Phys status solidi. 2002;230(2):481-489. https://doi.org/10.1002/1521-3951(200204)230:2<481::AID-PSSB481>3.0.CO;2-M
[4] Tao W, Cao P, Park HS. Superplastic creep of metal nanowires from rate-dependent plasticity transition. ACS Nano. 2018;12(5):4984-4992. https://doi.org/10.1021/acsnano.8b02199
[5] Liu Z, Yuan X, Wang S, et al. Nanomechanical behavior of single taper-free GaAs nanowires unravelled by in-situ TEM mechanical testing and molecular dynamics simulation. Mater Sci Eng A. 2021;806:140866. https://doi.org/10.1016/j.msea.2021.140866
[6] Lu Y, Peng C, Ganesan Y, et al. Quantitative in situ TEM tensile testing of an individual nickel nanowire. Nanotechnology. 2011;22(35):355702. https://doi.org/10.1088/0957-4484/22/35/355702
[7] Zhu Y, Xu F, Qin Q, et al. Mechanical properties of vapor− liquid− solid synthesized silicon nanowires. Nano Lett. 2009;9(11):3934-3939. https://doi.org/10.1021/nl902132w
[8] McDowell MT, Leach AM, Gall K. Bending and tensile deformation of metallic nanowires. Model Simul Mater Sci Eng. 2008;16(4). https://doi.org/10.1088/0965-0393/16/4/045003
[9] Zhan HF, Gu Y, Yan C, et al. Numerical exploration of plastic deformation mechanisms of copper nanowires with surface defects. Comput Mater Sci. 2011;50(12):3425-3430. https://doi.org/10.1016/j.commatsci.2011.07.004
[10] Weinberger CR, Cai W. Orientation-dependent plasticity in metal nanowires under torsion: twist boundary formation and Eshelby twist. Nano Lett. 2010;10(1):139-142. https://doi.org/10.1021/nl903041m
[11] Huang D, Zhang Q, Qiao P. Molecular dynamics evaluation of strain rate and size effects on mechanical properties of FCC nickel nanowires. Comput Mater Sci. 2011;50(3):903-910. https://doi.org/10.1016/j.commatsci.2010.10.028
[12] Zhang H, Jiang C, Lu Y. Low-cycle fatigue testing of Ni nanowires based on a micro-mechanical device. Exp Mech. 2017;57(3):495-500. https://doi.org/10.1007/s11340-016-0199-1
[13] Akbarian S, Dehghani K. On the molecular dynamics simulation of fatigue behavior of pre-cracked aluminum chip for NEMS application: Effect of cyclic loading mode and surface roughness geometry. Int J Fatigue. 2020;105570. https://doi.org/10.1016/j.ijfatigue.2020.105570
[14] Potirniche GP, Horstemeyer MF, Jelinek B, et al. Fatigue damage in nickel and copper single crystals at nanoscale. Int J Fatigue. 2005;27(10-12):1179-1185. https://doi.org/10.1016/j.ijfatigue.2005.06.015
[15] Chen B, Wu W-P, Chen M-X, et al. Molecular dynamics study of fatigue mechanical properties and microstructural evolution of Ni-based single crystal superalloys under cyclic loading. Comput Mater Sci. 2020;185:109954. https://doi.org/10.1016/j.commatsci.2020.109954
[16] Potirniche GP, Horstemeyer MF, Wagner GJ, et al. A molecular dynamics study of void growth and coalescence in single crystal nickel. Int J Plast. 2006;22(2):257-278. https://doi.org/10.1016/j.ijplas.2005.02.001
[17] Saini K, Kumar N. Torsional deformation behavior of cracked gold nano-wires. Acta Mech. 2014;225(3):687-700. https://doi.org/10.1007/s00707-013-0993-0
[18] PLIMPTON S. LAMMPS: molecular dynamics simulator. http://lammps.sandia.gov/. lammps sandia gov. 2018;
[19] Mendelev MI, Kramer MJ, Hao SG, et al. Development of interatomic potentials appropriate for simulation of liquid and glass properties of nizr2 alloy. Philos Mag. 2012;92(35):4454-4469. https://doi.org/10.1080/14786435.2012.712220
[20] Rassoulinejad-Mousavi SM, Mao Y, Zhang Y. Evaluation of copper, aluminum, and nickel interatomic potentials on predicting the elastic properties. J Appl Phys. 2016;119(24). https://doi.org/10.1063/1.4953676
[21] Wen Y-H, Zhu Z-Z, Zhu R-Z. Molecular dynamics study of the mechanical behavior of nickel nanowire: Strain rate effects. Comput Mater Sci. 2008;41(4):553-560. https://doi.org/10.1016/j.commatsci.2007.05.012
[22] Liu Y, Zhao J. The size dependence of the mechanical properties and breaking behavior of metallic nanowires: A statistical description. Comput Mater Sci. 2011;50(4):1418-1424. https://doi.org/10.1016/j.commatsci.2010.11.026
[23] Hoover WG. Canonical dynamics: equilibrium phase-space distributions. Phys Rev A. 1985;31(3):1695. https://doi.org/10.1103/PhysRevA.31.1695
[24] Stukowski A. Visualization and analysis of atomistic simulation data with OVITO-the Open Visualization Tool. Model Simul Mater Sci Eng. 2010;18(1):15012. https://doi.org/10.1088/0965-0393/18/1/015012
[25] Stukowski A, Bulatov V V, Arsenlis A. Automated identification and indexing of dislocations in crystal interfaces. Model Simul Mater Sci Eng. 2012;20(8):85007. https://doi.org/10.1088/0965-0393/20/8/085007
[26] Neogi A, Mitra N. Shock induced deformation response of single crystal copper: Effect of crystallographic orientation. Comput Mater Sci. 2017;135:141-151. https://doi.org/10.1016/j.commatsci.2017.04.009
[27] Diao J, Gall K, Dunn ML, et al. Atomistic simulations of the yielding of gold nanowires. Acta Mater. 2006;54(3):643-653. https://doi.org/10.1016/j.actamat.2005.10.008
[28] Gupta P, Katakam KC, Katakareddi G, et al. Crack and its interaction with defects in Al coated with Cu 50 Zr 50 metallic glass thin film: an MD simulation study. J Mol Model. 2020;26(4):1-17. https://doi.org/10.1007/s00894-020-4335-6
[29] Rupert TJ. Strain localization in a nanocrystalline metal: Atomic mechanisms and the effect of testing conditions. J Appl Phys. 2013;114(3):33527. https://doi.org/10.1063/1.4815965
[30] Park HS, Gall K, Zimmerman J a. Deformation of FCC nanowires by twinning and slip. J Mech Phys Solids. 2006;54(9):1862-1881. https://doi.org/10.1016/j.jmps.2006.03.006
[31] Wang P, Chou W, Nie A, et al. Molecular dynamics simulation on deformation mechanisms in body-centered-cubic molybdenum nanowires. J Appl Phys. 2011;110(9):93521. https://doi.org/10.1063/1.3660251
[32] Ahn DC, Sofronis P, Kumar M, et al. Void growth by dislocation-loop emission. J Appl Phys. 2007;101(6):63514. https://doi.org/10.1063/1.2710346
[33] Pohjonen AS, Djurabekova F, Nordlund K, et al. Dislocation nucleation from near surface void under static tensile stress in Cu. J Appl Phys. 2011;110(2):23509. https://doi.org/10.1063/1.3606582
[34] Traiviratana S, Bringa EM, Benson DJ, et al. Void growth in metals: Atomistic calculations. Acta Mater. 2008;56(15):3874-3886. https://doi.org/10.1016/j.actamat.2008.03.047
[35] Bobylev S V, Gutkin MY, Ovid’ko IA. Partial and split dislocation configurations in nanocrystalline metals. Phys Rev B. 2006;73(6):64102. https://doi.org/10.1103/PhysRevB.73.064102
[36] Liu P, Wang L, Yue Y, et al. Room-temperature superplasticity in Au nanowires and their atomistic mechanisms. Nanoscale. 2019;11(18):8727-8735. https://doi.org/10.1039/C9NR02053E
[37] Wang BZ, Liu DS, Wen ZX, et al. Tension/compression asymmetry of [001] single-crystal nickel-based superalloy DD6 during low cycle fatigue. Mater Sci Eng A. 2014;593:31-37. https://doi.org/10.1016/j.msea.2013.09.013
[38] Jabbari AH, Sedighi M, Jahed H, et al. Low cycle fatigue behavior of AZ31B extrusion at elevated temperatures. Int J Fatigue. 2020;139:105803. https://doi.org/10.1016/j.ijfatigue.2020.105803
[39] Zhang ZF, Wang ZG, Sun ZM. Evolution and microstructural characteristics of deformation bands in fatigued copper single crystals. Acta Mater. 2001;49(15):2875-2886. https://doi.org/10.1016/S1359-6454(01)00219-1
[40] Buque C. Dislocation structures and cyclic behaviour of [011] and [111]-oriented nickel single crystals. Int J Fatigue. 2001;23(8):671-678. https://doi.org/10.1016/S0142-1123(01)00032-9
[41] Brammer AT, Jordon JB, Allison PG, et al. Strain-controlled low-cycle fatigue properties of extruded 6061-T6 aluminum alloy. J Mater Eng Perform. 2013;22(5):1348-1350. https://doi.org/10.1007/s11665-012-0411-0
[42] Luo J, Dahmen K, Liaw PK, et al. Low-cycle fatigue of metallic glass nanowires. Acta Mater. 2015;87:225-232. https://doi.org/10.1016/j.actamat.2014.12.038
[43] Sha Z, Wong WH, Pei Q, et al. Atomistic origin of size effects in fatigue behavior of metallic glasses. J Mech Phys Solids. 2017;104:84-95. https://doi.org/10.1016/j.jmps.2017.04.005
[44] Veerababu J, Goyal S, Sandhya R, et al. Understanding the Low Cycle Fatigue Behavior of Single Crystal Cu at the Nano-scale: A Molecular Dynamics Study. Trans Indian Inst Met. 2017;70(3):867-874. https://doi.org/10.1007/s12666-017-1066-1
