Modeling inelasticity and failure in gold nanowires

We present numerical simulations of gold nanowires under tensile loading at various strain rates and wire sizes at room temperature. The simulations were performed using molecular dynamics modeling the gold nanowires using various forms of the embedded-atom method, and concentrated on investigating the yield and fracture properties of the nanowires. It is clearly demonstrated that the accurate modeling of stacking fault and surface energies is critical in capturing the fundamental deformation behavior of gold nanowires. By doing so, phenomena which have been observed both experimentally and numerically in first-principles calculations, such as the formation of atom-thick chains ATCs prior to fracture, zigzag, helical rotational motion of atoms within the ATCs, structural reorientation of the ATCs to a hexagonal crystal structure, and 111 faceting of the nanowire in the yielded neck region by the ATCs, are accurately captured.

[1]  K. Gall,et al.  Surface stress driven reorientation of gold nanowires , 2004 .

[2]  Scheffler,et al.  Reconstruction mechanism of fcc transition metal (001) surfaces. , 1993, Physical review letters.

[3]  J. Kang,et al.  Mechanical deformation study of copper nanowire using atomistic simulation , 2001 .

[4]  J. Kollár,et al.  The surface energy of metals , 1998 .

[5]  W. Goddard,et al.  Strain Rate Induced Amorphization in Metallic Nanowires , 1999 .

[6]  K. Lu,et al.  An abnormal strain rate effect on tensile behavior in nanocrystalline copper , 2001 .

[7]  A. Fazzio,et al.  How do gold nanowires break? , 2001, Physical review letters.

[8]  Steve Plimpton,et al.  Fast parallel algorithms for short-range molecular dynamics , 1993 .

[9]  Surface fluctuations and the stability of metal nanowires , 2002, cond-mat/0209601.

[10]  Thomas E Mallouk,et al.  Nanowires as building blocks for self-assembling logic and memory circuits. , 2002, Chemistry.

[11]  S. Nosé.  A unified formulation of the constant temperature molecular dynamics methods , 1984 .

[12]  Laurits Højgaard Olesen,et al.  Quantized conductance in atom-sized wires between two metals. , 1995, Physical review. B, Condensed matter.

[13]  B. Wang,et al.  Novel structures and properties of gold nanowires. , 2001, Physical review letters.

[14]  The puzzling stability of monatomic gold wires , 1998, cond-mat/9812369.

[15]  Stiff Monatomic Gold Wires with a Spinning Zigzag Geometry , 1999, cond-mat/9905225.

[16]  Ken Gall,et al.  Surface-stress-induced phase transformation in metal nanowires , 2003, Nature materials.

[17]  Chan,et al.  Reconstruction of the (100) surfaces of Au and Ag. , 1991, Physical review. B, Condensed matter.

[18]  Huajian Gao,et al.  Generalized stacking fault energies for embedded atom FCC metals , 2000 .

[19]  Vieira,et al.  Atomic-sized metallic contacts: Mechanical properties and electronic transport. , 1996, Physical review letters.

[20]  Hoover,et al.  Canonical dynamics: Equilibrium phase-space distributions. , 1985, Physical review. A, General physics.

[21]  Habib Mehrez,et al.  Yielding and fracture mechanisms of nanowires , 1997 .

[22]  D. Ugarte,et al.  Metal nanowires: atomic arrangement and electrical transport properties , 2002 .

[23]  K. Gall,et al.  The Strength of Gold Nanowires , 2004 .

[24]  Varlei Rodrigues,et al.  Real-time imaging of atomistic process in one-atom-thick metal junctions , 2001 .

[25]  A. Soh,et al.  Strength and Fracture of Single Crystal Metal Nanowire , 2004 .

[26]  E. Tosatti,et al.  Structure and evolution of a metallic nanowire-tip junction , 2001 .

[27]  K. Gall,et al.  Yield Strength Asymmetry in Metal Nanowires , 2004 .

[28]  Charles M. Lieber,et al.  Nanoscale Science and Technology: Building a Big Future from Small Things , 2003 .

[29]  Uzi Landman,et al.  Atomistic Mechanisms and Dynamics of Adhesion, Nanoindentation, and Fracture , 1990, Science.

[30]  K. Takayanagi,et al.  Thickness Induced Structural Phase Transition of Gold Nanofilm , 1999 .

[31]  A. Voter,et al.  Extending the Time Scale in Atomistic Simulation of Materials Annual Re-views in Materials Research , 2002 .

[32]  M. Baskes,et al.  Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals , 1984 .

[33]  Yukihito Kondo,et al.  Quantized conductance through individual rows of suspended gold atoms , 1998, Nature.

[34]  A. Nakano,et al.  Structural transformation, amorphization, and fracture in nanowires: A multimillion-atom molecular dynamics study , 2001 .

[35]  Takayanagi,et al.  Synthesis and characterization of helical multi-shell gold nanowires , 2000, Science.

[36]  K. Takayanagi,et al.  GOLD NANOBRIDGE STABILIZED BY SURFACE STRUCTURE , 1997 .

[37]  Joshua R. Smith,et al.  Universal features of the equation of state of metals , 1984 .

[38]  A. Hasmy,et al.  Thickness induced structural transition in suspended fcc metal nanofilms. , 2002, Physical review letters.