A multiscale finite element method for the dynamic analysis of surface-dominated nanomaterials
Corresponding Author
Harold S. Park
Department of Mechanical Engineering, University of Colorado, Boulder, CO 80309, U.S.A.
Department of Mechanical Engineering, University of Colorado, Boulder, CO 80309, U.S.A.Search for more papers by this authorCorresponding Author
Harold S. Park
Department of Mechanical Engineering, University of Colorado, Boulder, CO 80309, U.S.A.
Department of Mechanical Engineering, University of Colorado, Boulder, CO 80309, U.S.A.Search for more papers by this authorAbstract
The purpose of this article is to present a multiscale finite element method that captures nanoscale surface stress effects on the dynamic mechanical behavior of nanomaterials. The method is based upon arguments from crystal elasticity, i.e. the Cauchy–Born rule, but significantly extends the capability of the standard Cauchy–Born rule by accounting for critical nanoscale surface stress effects, which are well known to have a significant effect on the mechanics of crystalline nanostructures. We present the governing equations of motion including surface stress effects, and demonstrate that the methodology is general and thus enables simulations of both metallic and semiconducting nanostructures. The numerical examples on elastic wave propagation and dynamic tensile and compressive loading show the ability of the proposed approach to capture surface stress effects on the dynamic behavior of both metallic and semiconducting nanowires, and demonstrate the advantages of the proposed approach in studying the deformation of nanostructures at strain rates and time scales that are inaccessible to classical molecular dynamics simulations. Copyright © 2010 John Wiley & Sons, Ltd.
REFERENCES
- 1 Park HS, Cai W, Espinosa HD, Huang H. Mechanics of crystalline nanowires. MRS Bulletin 2009; 34(3): 178–183.
- 2 Wong EW, Sheehan PE, Lieber CM. Nanobeam mechanics: elasticity, strength, and toughness of nanorods and nanotubes. Science 1997; 277: 1971–1975.
- 3 Cuenot S, Frétigny C, Demoustier-Champagne S, Nysten B. Surface tension effect on the mechanical properties of nanomaterials measured by atomic force microscopy. Physical Review B 2004; 69: 165410.
- 4 Wiley BJ, Wang Z, Wei J, Yin Y, Cobden DH, Xia Y. Synthesis and electrical characterization of silver nanobeams. Nano Letters 2006; 6(10): 2273–2278.
- 5 Ohnishi H, Kondo Y, Takayanagi K. Quantized conductance through individual rows of suspended gold atoms. Nature 1998; 395: 780–783.
- 6 Canham LT. Silicon quantum wire array fabricated by electrochemical and chemical dissolution of wafers. Applied Physics Letters 1990; 57(10): 1046–1048.
- 7 Barnes WL, Dereux A, Ebbeson TW. Surface plasmon subwavelength optics. Nature 2003; 424: 824–830.
- 8 Xia Y, Yang P, Sun Y, Wu Y, Mayers B, Gates B, Yin Y, Kim F, Yan H. One-dimensional nanostructures: synthesis, characterization, and applications. Advanced Materials 2003; 15(5): 353–389.
- 9 Craighead HG. Nanoelectromechanical systems. Science 2000; 290: 1532–1535.
- 10 Lavrik NV, Sepaniak MJ, Datskos PG. Cantilever transducers as a platform for chemical and biological sensors. Review of Scientific Instruments 2004; 75(7): 2229–2253.
- 11 Ekinci KL, Roukes ML. Nanoelectromechanical systems. Review of Scientific Instruments 2005; 76:061101.
- 12 Sun CQ, Tay BK, Zeng XT, Li S, Chen TP, Zhou J, Bai HL, Jiang EY. Bond-order-bond-length-bond-strength (bond-OLS) correlation mechanism for the shape-and-size dependence of a nanosolid. Journal of Physics: Condensed Matter 2002; 14: 7781–7795.
- 13 Cammarata RC. Surface and interface stress effects in thin films. Progress in Surface Science 1994; 46(1): 1–38.
- 14 Diao J, Gall K, Dunn ML. Surface-stress-induced phase transformation in metal nanowires. Nature Materials 2003; 2(10): 656–660.
- 15 Park HS, Gall K, Zimmerman JA. Shape memory and pseudoelasticity in metal nanowires. Physical Review Letters 2005; 95: 255504.
- 16 Liang W, Zhou M, Ke F. Shape memory effect in Cu nanowires. Nano Letters 2005; 5(10): 2039–2043.
- 17 Park HS. Stress-induced martensitic phase transformation in intermetallic nickel aluminum nanowires. Nano Letters 2006; 6(5): 958–962.
- 18 Kondo Y, Takayanagi K. Gold nanobridge stabilized by surface structure. Physical Review Letters 1997; 79(18): 3455–3458.
- 19 Kondo Y, Ru Q, Takayanagi K. Thickness induced structural phase transition of gold nanofilm. Physical Review Letters 1999; 82(4): 751–754.
- 20 Jing GY, Duan HL, Sun XM, Zhang ZS, Xu J, Li YD, Wang JX, Yu DP. Surface effects on elastic properties of silver nanowires: contact atomic-force microscopy. Physical Review B 2006; 73: 235409.
- 21 Zhou LG, Huang H. Are surfaces elastically softer or stiffer? Applied Physics Letters 2004; 84(11): 1940–1942.
- 22 Shenoy VB. Atomistic calculations of elastic properties of metallic FCC crystal surfaces. Physical Review B 2005; 71:094104.
- 23 Liang H, Upmanyu M, Huang H. Size-dependent elasticity of nanowires: nonlinear effects. Physical Review B 2005; 71:241403(R).
- 24 Chen CQ, Shi Y, Zhang YS, Zhu J, Yan YJ. Size dependence of the Young's modulus of ZnO nanowires. Physical Review Letters 2006; 96:075505.
- 25 Agrawal R, Peng B, Gdoutos E, Espinosa HD. Elasticity size effects in ZnO nanowires—a combined experimental-computational approach. Nano Letters 2008; 8(11): 3668–3674.
- 26 Li X, Ono T, Wang Y, Esashi M. Ultrathin single-crystalline-silicon cantilever resonators: fabrication technology and significant specimen size effect on Young's modulus. Applied Physics Letters 2003; 83(15): 3081–3083.
- 27 Park HS, Gall K, Zimmerman JA. Deformation of FCC nanowires by twinning and slip. Journal of the Mechanics and Physics of Solids 2006; 54(9): 1862–1881.
- 28 Han X, Zheng K, Zhang YF, Zhang X, Zhang Z, Wang ZL. Low-temperature in situ large-strain plasticity of silicon nanowires. Advanced Materials 2007; 19: 2112–2118.
- 29 Kizuka T, Takatani Y, Asaka K, Yoshizaki R. Measurements of the atomistic mechanics of single crystalline silicon wires of nanometer width. Physical Review B 2005; 72:035333.
- 30 Haile JM. Molecular Dynamics Simulations. Wiley: New York, 1992.
- 31 Ji C, Park HS. Characterizing the elasticity of hollow metal nanowires. Nanotechnology 2007; 18: 115707.
- 32 McDowell MT, Leach AM, Gall K. Bending and tensile deformation of metallic nanowires. Modelling and Simulation in Materials Science and Engineering 2008; 16:045003.
- 33 Diao J, Gall K, Dunn ML. Atomistic simulation of the structure and elastic properties of gold nanowires. Journal of the Mechanics and Physics of Solids 2004; 52: 1935–1962.
- 34 Lee B, Rudd RE. First-principles calculation of mechanical properties of Si 〈001〉 nanowires and comparison to nanomechanical theory. Physical Review B 2007; 75: 195328.
- 35 Kang K, Cai W. Brittle and ductile fracture of semiconductor nanowires—molecular dynamics simulations. Philosophical Magazine 2007; 87(14–15): 2169–2189.
- 36 Belytschko T, Liu WK, Moran B. Nonlinear Finite Elements for Continua and Structures. Wiley: New York, 2002.
- 37 Liu WK, Karpov EG, Zhang S, Park HS. An introduction to computational nano mechanics and materials. Computer Methods in Applied Mechanics and Engineering 2004; 193: 1529–1578.
- 38 Curtin WA, Miller RE. Atomistic/continuum coupling in computational materials science. Modelling and Simulation in Materials Science and Engineering 2003; 11: R33–R68.
- 39 Liu WK, Karpov EG, Park HS. Nano Mechanics and Materials: Theory, Multiscale Methods and Applications. Wiley: New York, 2006.
10.1002/0470034106 Google Scholar
- 40 Shilkrot LE, Miller RE, Curtin WA. Multiscale plasticity modeling: coupled atomistics and discrete dislocation mechanics. Journal of the Mechanics and Physics of Solids 2004; 52: 755–787.
- 41 Qian D, Wagner GJ, Liu WK. A multiscale projection method for the analysis of carbon nanotubes. Computer Methods in Applied Mechanics and Engineering 2004; 193: 1603–1632.
- 42 Oden JT, Prudhomme S, Romkes A, Bauman PT. Multiscale modeling of physical phenomena: adaptive control of models. SIAM Journal on Scientific Computing 2006; 28(6): 2359–2389.
- 43 Abraham FF, Broughton J, Bernstein N, Kaxiras E. Spanning the continuum to quantum length scales in a dynamic simulation of brittle fracture. Europhysics Letters 1998; 44: 783–787.
- 44 Rudd RE, Broughton JQ. Coarse-grained molecular dynamics and the atomic limit of finite elements. Physical Review B 1998; 58: 5893–5896.
- 45 E W, Huang ZY. A dynamic atomistic–continuum method for the simulation of crystalline materials. Journal of Computational Physics 2002; 182: 234–261.
- 46 Wagner GJ, Liu WK. Coupling of atomistic and continuum simulations using a bridging scale decomposition. Journal of Computational Physics 2003; 190: 249–274.
- 47 Park HS, Karpov EG, Liu WK, Klein PA. The bridging scale for two-dimensional atomistic/continuum coupling. Philosophical Magazine 2005; 85(1): 79–113.
- 48 Xiao SP, Belytschko T. A bridging domain method for coupling continua with molecular dynamics. Computer Methods in Applied Mechanics and Engineering 2004; 193: 1645–1669.
- 49 Fish J, Chen W. Discrete-to-continuum bridging based on multigrid principles. Computer Methods in Applied Mechanics and Engineering 2004; 193: 1693–1711.
- 50 Tadmor E, Ortiz M, Phillips R. Quasicontinuum analysis of defects in solids. Philosophical Magazine A 1996; 73: 1529–1563.
- 51 Arroyo M, Belytschko T. An atomistic-based finite deformation membrane for single layer crystalline films. Journal of the Mechanics and Physics of Solids 2002; 50: 1941–1977.
- 52 Zhang P, Huang Y, Geubelle PH, Klein PA, Hwang KC. The elastic modulus of single-wall carbon nanotubes: a continuum analysis incorporating interatomic potentials. International Journal of Solids and Structures 2002; 39: 3893–3906.
- 53 Park HS, Klein PA, Wagner GJ. A surface Cauchy–Born model for nanoscale materials. International Journal for Numerical Methods in Engineering 2006; 68: 1072–1095.
- 54 Park HS, Klein PA. Surface Cauchy–Born analysis of surface stress effects on metallic nanowires. Physical Review B 2007; 75:085408.
- 55 Park HS, Klein PA. A surface Cauchy–Born model for silicon nanostructures. Computer Methods in Applied Mechanics and Engineering 2008; 197: 3249–3260.
- 56 Klein PA, Zimmerman JA. Coupled atomistic–continuum simulation using arbitrary overlapping domains. Journal of Computational Physics 2006; 213: 86–116.
- 57 Li X, E W. Multiscale modeling of the dynamics of solids at finite temperature. Journal of the Mechanics and Physics of Solids 2005; 53: 1650–1685.
- 58 Zhu T, Li J, Samanta A, Leach A, Gall K. Temperature and strain-rate dependence of surface dislocation nucleation. Physical Review Letters 2008; 100:025502.
- 59 Yvonnet J, Quang HL, He Q-C. An XFEM/level set approach to modelling surface/interface effects and to computing the size-dependent effective properties of nanocomposites. Computational Mechanics 2008; 42: 119–131.
- 60 Wei G, Shouwen Y, Ganyun H. Finite element characterization of the size-dependent mechanical behaviour in nanosystems. Nanotechnology 2006; 17: 1118–1122.
- 61 She H, Wang B. A geometrically nonlinear finite element model of nanomaterials with consideration of surface effects. Finite Elements in Analysis and Design 2009; 45: 463–467.
- 62 He J, Lilley CM. The finite element absolute nodal coordinate formulation incorporated with surface stress effect to model elastic bending nanowires in large deformation. Computational Mechanics 2009; 44: 395–403.
- 63 Park HS, Klein PA. Surface stress effects on the resonant properties of metal nanowires: the importance of finite deformation kinematics and the impact of the residual surface stress. Journal of the Mechanics and Physics of Solids 2008; 56: 3144–3166.
- 64 Yun G, Park HS. Surface stress effects on the bending properties of fcc metal nanowires. Physical Review B 2009; 79: 195–421.
- 65 Park HS. Surface stress effects on the resonant properties of silicon nanowires. Journal of Applied Physics 2008; 103: 123–504.
- 66 Park HS. Quantifying the size-dependent effect of the residual surface stress on the resonant frequencies of silicon nanowires if finite deformation kinematics are considered. Nanotechnology 2009; 20: 115701.
- 67 Yun G, Park HS. A multiscale, finite deformation formulation for surface stress effects on the coupled thermomechanical behavior of nanomaterials. Computer Methods in Applied Mechanics and Engineering 2008; 197: 3337–3350.
- 68 Tang Z, Zhao H, Li G, Aluru NR. Finite-temperature quasicontinuum method for multiscale analysis of silicon nanostructures. Physical Review B 2006; 74:064110.
- 69 Huang WJ, Sun R, Tao J, Menard LD, Nuzzo RG, Zuo JM. Coordination-dependent surface atomic contraction in nanocrystals revealed by coherent diffraction. Nature Materials 2008; 7: 308–313.
- 70 Klein PA. A virtual internal bond approach to modeling crack nucleation and growth. Ph.D. Thesis, Stanford University, 1999.
- 71 Foiles SM, Baskes MI, Daw MS. Embedded-atom-method functions for the FCC metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys. Physical Review B 1986; 33(12): 7983–7991.
- 72 Tersoff J. Modeling solid-state chemistry: interatomic potentials for multicomponent systems. Physical Review B 1989; 39(8): 5566–5568.
- 73 Tahoe. Available from: http://tahoe.ca.sandia.gov.
- 74 Wu X-F, Dzenis YA. Wave propagation in nanofibers. Journal of Applied Physics 2006; 100: 124318.
- 75 Song F, Huang GL, Varadan VK. Study of wave propagation in nanowires with surface effects by using a high-order continuum theory. Acta Mechanica 2010; 209: 129–139.
- 76 Wan J, Fan YL, Gong DW, Shen SG, Fan XQ. Surface relaxation and stress of FCC metals: Cu, Ag, Au, Ni, Pd, Pt, Al and Pb. Modelling and Simulation in Materials Science and Engineering 1999; 7: 189–206.
- 77 Balamane H, Halicioglu T, Tiller WA. Comparative study of silicon empirical interatomic potentials. Physical Review B 1992; 46(4): 2250–2279.
- 78 Wang L, Hu H. Flexural wave propagation in single-walled carbon nanotubes. Physical Review B 2005; 71: 195412.