Abstract
Sintering of multiple single-crystal titanium (Ti) nanoparticles (NPs) during additive manufacturing by using ultrafast laser was simulated using molecular dynamics (MD). The aim was to better understand how factors such as sintering temperature and heating rate would influence the mechanical properties of the ultrafine-sized sintered products, i.e., Ti “NP-chains.” For this purpose, the effects of heating and strain rate on the tensile behavior of the final sintered products were studied in detail. Ti NP-chain precursors with weak neck connections were first created through solid-state sintering process at room temperature. They were later heated very rapidly to 800 K, 1200 K, or 1500 K with two different heating rates of 0.04 K/ps and 0.2 K/ps, and maintained at these high-temperature levels for 1 ns to mimic the fast temperature rise and short equilibration due to femtosecond/picosecond laser irradiation. The formed Ti NP-chains with different neck connection strengths were then cooled to 298 K. Those final NP-chains were subjected to uniaxial tension at three different strain rates of 0.001%/ps, 0.01%/ps, and 0.1%/ps. Our simulation results indicate a strong correlation between the tensile strength of the final NP-chain product and the heating rate during the previous short sintering process (including the ultrafast temperature rise and up to 1-ns high-temperature equilibration). A slower heating rate to a higher temperature level yields larger neck connection diameters in the final NP-chain product, resulting a higher tensile strength. Furthermore, our results demonstrate that high strain rates applied to the NP-chains with stronger neck connections result in an improvement in the tensile strength and ductility of the final products. In contrast, sintered products resulting from a lower temperature level show an elastic-brittle-damage behavior. Due to the weak neck connections and limited crystal sliding, the heating rate effect during sintering does not have a significant effect on the tensile strength.
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References
An MR, Song HY, Deng Q et al (2019) Influence of interface with mismatch dislocations on mechanical properties of Ti/Al nanolaminate. J Appl Phys 125:165307. https://doi.org/10.1063/1.5085455
Baletto F, Ferrando R (2005) Structural properties of nanoclusters: energetic, thermodynamic, and kinetic effects. Rev Mod Phys 77:371–423. https://doi.org/10.1103/RevModPhys.77.371
Cao AJ, Wei YG (2006) Formation of fivefold deformation twins in nanocrystalline face-centered-cubic copper based on molecular dynamics simulations. Appl Phys Lett 89:2004–2007. https://doi.org/10.1063/1.2243958
Chang L, Zhou CY, Pan XM, He XH (2017a) Size-dependent deformation mechanism transition in titanium nanowires under high strain rate tension. Mater Des 134:320–330. https://doi.org/10.1016/j.matdes.2017.08.058
Chang L, Zhou CY, Wen LL et al (2017b) Molecular dynamics study of strain rate effects on tensile behavior of single crystal titanium nanowire. Comput Mater Sci 128:348–358. https://doi.org/10.1016/j.commatsci.2016.11.034
Chang L, Zhou CY, Liu HX et al (2018) Orientation and strain rate dependent tensile behavior of single crystal titanium nanowires by molecular dynamics simulations. J Mater Sci Technol 34:864–877. https://doi.org/10.1016/j.jmst.2017.03.011
Chichkov BN, Momma C, Nolte S et al (1996) Femtosecond, picosecond and nanosecond laser ablation of solids. Appl Phys A Mater Sci Process 63:109–115. https://doi.org/10.1007/s003390050359
Daw MS, Baskes MI (1984) Embedded-atom method: derivation and application to impurities, surfaces, and other defects in metals. Phys Rev B - Condens Matter Mater Phys 169:58. https://doi.org/10.1103/PhysRevB.29.6443
Ding L, Davidchack RL, Pan J (2009) A molecular dynamics study of sintering between nanoparticles. Comput Mater Sci 45:247–256. https://doi.org/10.1016/j.commatsci.2008.09.021
Faken D, Jónsson H (1994) Systematic analysis of local atomic structure combined with 3D computer graphics. Comput Mater Sci 2:279–286. https://doi.org/10.1016/0927-0256(94)90109-0
Greer JR, Street RA (2007) Thermal cure effects on electrical performance of nanoparticle silver inks. Acta Mater 55:6345–6349. https://doi.org/10.1016/j.actamat.2007.07.040
Hirel P (2015) Atomsk: a tool for manipulating and converting atomic data files. Comput Phys Commun 197:212–219. https://doi.org/10.1016/j.cpc.2015.07.012
Hoover WG (1985) Canonical dynamics: equilibrium phase-space distributions. Phys Rev A 31(3):1695–1697. https://doi.org/10.1103/PhysRevA.31.1695
Jiang S, Zhang Y, Gan Y et al (2013) Molecular dynamics study of neck growth in laser sintering of hollow silver nanoparticles with different heating rates. J Phys D Appl Phys 46:335302. https://doi.org/10.1088/0022-3727/46/33/335302
Kim SJ, Jang DJ (2005) Laser-induced nanowelding of gold nanoparticles. Appl Phys Lett 86:1–3. https://doi.org/10.1063/1.1856139
Ko SH, Pan H, Grigoropoulos CP et al (2007a) Air stable high resolution organic transistors by selective laser sintering of ink-jet printed metal nanoparticles. Appl Phys Lett 90:8–11. https://doi.org/10.1063/1.2719162
Ko SH, Pan H, Grigoropoulos CP et al (2007b) All-inkjet-printed flexible electronics fabrication on a polymer substrate by low-temperature high-resolution selective laser sintering of metal nanoparticles. Nanotechnology 18:345202. https://doi.org/10.1088/0957-4484/18/34/345202
Kumar S (2003) Selective laser sintering: a qualitative and objective approach. J Miner Met Mater Soc 55:43–47. https://doi.org/10.1007/s11837-003-0175-y
Nosé S (1984) A unified formulation of the constant temperature molecular dynamics methods. J Chem Phys 81:511–519. https://doi.org/10.1063/1.447334
Pan H, Ko SH, Grigoropoulos CP (2008) The solid-state neck growth mechanisms in low energy laser sintering of gold nanoparticles: a molecular dynamics simulation study. J Heat Transf 130:9. https://doi.org/10.1115/1.2943303
Park HS, Zimmerman JA (2005) Modeling inelasticity and failure in gold nanowires. Phys Rev B - Condens Matter Mater Phys 72:1–9. https://doi.org/10.1103/PhysRevB.72.054106
Plimpton S (1995) Fast parallel algorithms for short-range molecular dynamics. J Comput Phys 117:1–19. https://doi.org/10.1006/jcph.1995.1039
Pronko PP, Van Rompay PA, Horvath C et al (1998) Avalanche ionization and dielectric breakdown in silicon with ultrafast laser pulses. Avalanche ionization and dielectric breakdown in silicon with ultrafast laser pulses. Physical Review B 58(5):2387. https://doi.org/10.1103/PhysRevB.58.2387
Rahmani F, Jeon J, Jiang S, Nouranian S (2018) Melting and solidification behavior of Cu/Al and Ti/Al bimetallic core/shell nanoparticles during additive manufacturing by molecular dynamics simulation. J Nanopart Res 20:133–111. https://doi.org/10.1007/s11051-018-4237-z
Ren J, Sun Q, Xiao L et al (2014) Size-dependent of compression yield strength and deformation mechanism in titanium single-crystal nanopillars orientated [0001] and [112̄0]. Mater Sci Eng A 615:22–28. https://doi.org/10.1016/j.msea.2014.07.065
Ren J, Sun Q, Xiao L, Sun J (2018) Atomistic simulation of tension-compression asymmetry and its mechanism in titanium single-crystal nanopillars oriented along the [1 1 2¯ 0] direction. Comput Mater Sci 147:272–281. https://doi.org/10.1016/j.commatsci.2018.02.029
Rezaei R, Deng C (2017) Pseudoelasticity and shape memory effects in cylindrical FCC metal nanowires. Acta Mater 132:49–56. https://doi.org/10.1016/j.actamat.2017.04.039
Steinemann SG (1998) Titanium -the material of choice? The foreign body. Periodontology 17:7–21. https://doi.org/10.1111/j.1600-0757.1998.tb00119.x
Stukowski A (2010) Visualization and analysis of atomistic simulation data with OVITO-the Open Visualization Tool. Model Simul Mater Sci Eng 18:015012. https://doi.org/10.1088/0965-0393/18/1/015012
Tolochko NK, Arshinov MK, Gusarov AV et al (2003) Mechanisms of selective laser sintering and heat transfer in Ti powder. Rapid Prototyp J 9:314–326. https://doi.org/10.1108/13552540310502211
Wang N, Rokhlin SI, Farson DF (2008) Nonhomogeneous surface premelting of Au nanoparticles. Nanotechnology 19:415701. https://doi.org/10.1088/0957-4484/19/41/415701
Wang N, Rokhlin SI, Farson DF (2011) Ultrafast laser melting of Au nanoparticles: atomistic simulations. J Nanopart Res 13:4491–4509. https://doi.org/10.1007/s11051-011-0402-3
Wood RM (1962) The lattice constants of high purity alpha titanium. Proc Phys Soc 80:783–786. https://doi.org/10.1088/0370-1328/80/3/323
Yang L, Gan Y, Zhang Y, Chen JK (2012) Molecular dynamics simulation of neck growth in laser sintering of different-sized gold nanoparticles under different heating rates. Appl Phys A Mater Sci Process 106:725–735. https://doi.org/10.1007/s00339-011-6680-x
Yin Y, Rioux RM, Erdonmez CK et al (2004) Formation of hollow nanocrystals through the nanoscale Kirkendall effect. American Assoc Adv Sci 304:711–714. https://doi.org/10.1126/science.1096566
Yu Q, Shan ZW, Li J, Huang X, Xiao L, Sun J, Ma E (2010) Strong crystal size effect on deformation twinning. Nature 463:335–338. https://doi.org/10.1038/nature08692
Zheng Y, Ding L, Ye H, Chen Z (2017) Vibration-induced property change in the melting and solidifying process of metallic nanoparticles. Nanoscale Res Lett 12:308. https://doi.org/10.1186/s11671-017-2085-x
Zhou XW, Johnson RA, Wadley HNG (2004) Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers. Phys Rev B - Condens Matter Mater Phys 69:1–10. https://doi.org/10.1103/PhysRevB.69.144113
Funding
S.J. acknowledges the support from the University of Mississippi ORSP start-up research fund (25022114). S.J. and S.N. also acknowledge NASA EPSCoR RID and CAN funds (NNX15AK39A, 80NSSC19M0053, and 80MSFC19M0014).
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Jeon, J., Jiang, S., Rahmani, F. et al. Molecular dynamics study of temperature and heating rate–dependent sintering of titanium nanoparticles and its influence on the sequent tension tests of the formed particle-chain products. J Nanopart Res 22, 26 (2020). https://doi.org/10.1007/s11051-019-4747-3
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DOI: https://doi.org/10.1007/s11051-019-4747-3