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Molecular dynamics simulation on mechanical behaviors of NixAl100−x nanowires under uniaxial compressive stress

Department of Mechanical Engineering, National Cheng Kung Univversity, Tainan, Taiwan

Special Issues: Multiscale modeling of nanostructured materials

This article investigates the nanoscale mechanical properties and deformation mechanism of Nix–Al100−x metallic glasses nanowires (NWs) subjected to uniaxial compressive stress. Molecular dynamics (MD) simulation is carried out using the program package LAMMPS with Embedded-Atom potential. Simulation is performed and focused on the effects of different slenderness ratio, quenching rate, alloy ratio, compression rate, temperature, defects and fracture process of Nix–Al100−x metallic glasses NWs on the mechanical behaviors of these materials. Simulation results show that three possible deformation mechanisms, namely compressive deformation, buckling of structural instability, and lateral extrudes, may occur under different conditions. When the quenching rate is slow, the formation of amorphous phase after quenching is low, but both the corresponding ultimate stress and the Young’s modulus become high. Moreover, under the same quenching rate, the ultimate stress increases with the decrease of the slenderness ratio. For different alloy ratio, it is found that B2 phase of this alloy system exhibits the highest magnitude of both ultimate stress and Young’s modulus. In addition, the concentration effects of point defects on mechanical behaviors of materials are also evaluated and discussed.
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Keywords NiAl alloys; nanowires (NWs); molecular dynamics; slenderness ratio; buckling

Citation: Fu-Chieh Hsu, Tei-Chen Chen. Molecular dynamics simulation on mechanical behaviors of NixAl100−x nanowires under uniaxial compressive stress. AIMS Materials Science, 2019, 6(3): 377-396. doi: 10.3934/matersci.2019.3.377


  • 1. Swain M, Singh S, Basu S, et al. (2014) Identification of a kinetic length scale which dictates alloy phase composition in Ni-Al interfaces on annealing at low temperatures. J Appl Phys 116: 222208.    
  • 2. Liu E, Jia J, Bai Y, et al. (2014) Study on preparation and mechanical property of nanocrystalline NiAl intermetallic. Mater Design 53: 596–601.    
  • 3. Vitali E, Wei CT, Benson DJ, et al. (2011) Effects of geometry and intermetallic bonding on the mechanical response, spalling and fragmentation of Ni–Al laminates. Acta Mater 59: 5869–5880.    
  • 4. Zhang W, Peng Y, Liu Z (2014) Molecular dynamics simulations of the melting curve of NiAl alloy under pressure. AIP Adv 4: 057110.    
  • 5. Darolia R (1994) Structural applications of NiAl. J Mater Sci Technol 10: 157–167.
  • 6. Bei H, George EP (2005) Microstructures and mechanical properties of a directionally solidified NiAl–Mo eutectic alloy. Acta Mater 53: 69–77.    
  • 7. Lee JY, Han KH, Park JM, et al. (2006) Deformation and evolution of shear bands under compressive loading in bulk metallic glasses. Acta Mater 54: 5271–5279.    
  • 8. Alavi A, Mirabbaszadeh K, Nayebi P, et al. (2010) Molecular dynamics simulation of mechanical properties of Ni–Al nanowires. Comp Mater Sci 50: 10–14.    
  • 9. Wang Q, Yang Y, Jiang H, et al. (2014) Superior tensile ductility in bulk metallic glass with gradient amorphous structure. Sci Rep 4: 4757–4762.
  • 10. Jang D, Greer JR (2010) Transition from a strong-yet-brittle to a stronger-and-ductile state by size reduction of metallic glasses. Nat Mater 9: 215–219.
  • 11. Guo SF, Qiu JL, Yu P, et al. (2014) Fe-based bulk metallic glasses: brittle or ductile? Appl Phys Lett 105: 161901.    
  • 12. Jiang MQ, Wilde G, Jiang F, et al. (2015) Understanding ductile-to-brittle transition of metallic glasses from shear transformation zone dilatation. Theor Appl Mech Lett 5: 200–204.    
  • 13. Xi XK, Zhao DQ, Pan MX, et al. (2005) Fracture of brittle metallic glasses: Brittleness or plasticity. Phys Rev Lett 94: 125510.    
  • 14. Sopu D, Foroughi A, Stoica M, et al. (2016) Brittle-to-ductile transition in metallic glass nanowires. Nano Lett 16: 4467–4471.    
  • 15. Wu FF, Zhang ZF, Mao SX, et al. (2009) Effect of sample size on ductility of metallic glass. Phil Mag Lett 89: 178–184.    
  • 16. Tian L, Wang XL, Shan ZW (2016) Mechanical behavior of micronanoscaled metallic glasses. Mater Res Lett 4: 63–74.    
  • 17. Magagnosc DJ, Ehrbar R, Kumar G, et al. (2013) Tunable tensile ductility in metallic glasses. Sci Rep 3: 1096.    
  • 18. Chen DZ, Jang D, Guan KM, et al. (2013) Nanometallic glasses: size reduction brings ductility, surface state drives its extent. Nano Lett 13: 4462–4468.    
  • 19. Wang Z, Mook WM, Niederberger C, et al. (2012) Compression of nanowires using a flat indenter: diametrical elasticity measurement. Nano Lett 12: 2289–2293.    
  • 20. Hwang B, Kim T, Han SM (2016) Compression and tension bending fatigue behavior of Ag nanowire network. Extreme Mech Lett 8: 266–272.    
  • 21. Wang J, Hodgson PD, Zhang J, et al. (2010) Effects of pores on shear bands in metallic glasses: A molecular dynamics study. Comp Mater Sci 50: 211–217.    
  • 22. Wang JG, Chan KC, Fan JC, et al. (2014) Buckling of metallic glass bars. J Non-Cryst Solids 387: 1–5.
  • 23. Wachter J, Gutiérrez G, Zúniga A, et al. (2014) Buckling of Cu–Zr-based metallic glasses nanowires: molecular dynamics study of surface effects. J Mater Sci 49: 8051–8056.    
  • 24. Sung PH, Chen TC (2016) Effects of quenching rate on crack propagation in NiAl alloy using molecular dynamics. Comp Mater Sci 114: 13–17.
  • 25. Zhuo XR, Beom HG (2019) Effect of side surface orientation on the mechanical properties of silicon nanowires: a molecular dynamics study. Crystals 9: 102.    
  • 26. Cao LX, Shang JX, Zhang Y (2009) Molecular dynamics simulation of stress-induced martensitic phase transformation in NiAl. Acta Phys Sin-Ch Ed 58: 7307–7312.
  • 27. Pun GPP, Mishin Y (2010) Molecular dynamics simulation of the martensitic phase transformation in NiAl alloys. J Phys-Condens Mat 22: 395403.
  • 28. Mortazavi B, Cuniberti G, Rabczuk T (2015) Mechanical properties and thermal conductivity of graphitic carbon nitride: A molecular dynamics study. Comp Mater Sci 99: 285–289.    
  • 29. Murray JL (1986) Binary alloy phase diagrams. ASM International, Materials Park, OH.
  • 30. Daw MS, Baskes MI (1984) Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals. Phys Rev B 29: 6443–6452.    
  • 31. Kelchner CL, Plimpton SJ, Hamilton JC (1998) Dislocation nucleation and defect structure during surface indentation. Phys Rev B 58: 11085–11088.
  • 32. Wang GF, Feng XQ (2009) Surface effects on buckling of nanowires under uniaxial compression. Appl Phys Lett 94: 141913.
  • 33. Jiang JW (2015) The strain rate effect on the buckling of single-layer MoS2. Sci Rep 5: 7814.    


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