Gold Nanobelt Reorientation by Molecular Dynamics Simulation
ZHANG Chun-Fang1, WEI He-Lin1, WANG Jian2, LIU Zu-Li1
1Department of Physics, Huazhong University of Science and Technology, Wuhan 4300742Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA
Gold Nanobelt Reorientation by Molecular Dynamics Simulation
1Department of Physics, Huazhong University of Science and Technology, Wuhan 4300742Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA
摘要The embedded atom method is used to study the structure stability of gold nanobelt. The Au nanobelts have a rectangular cross-section with <100> orientation along the x-, y- and z-axes. Free surfaces are used along the x- and y-directions, and periodic boundary condition is used along z-direction. The simulation is performed at different temperatures and cross-section sizes. Our results show that the structure stability of the Au nanobelts depends on the nanobelt size, initial orientation, boundary conditions and temperature. A critical temperature exists for Au nanobelts to transform from initial <100> nanobelt to final <110> nanobelt. The mechanism of the reorientation is the slip and spread of dislocation through the nanobelt under compressive stress caused by tensile surface-stress components.
Abstract：The embedded atom method is used to study the structure stability of gold nanobelt. The Au nanobelts have a rectangular cross-section with <100> orientation along the x-, y- and z-axes. Free surfaces are used along the x- and y-directions, and periodic boundary condition is used along z-direction. The simulation is performed at different temperatures and cross-section sizes. Our results show that the structure stability of the Au nanobelts depends on the nanobelt size, initial orientation, boundary conditions and temperature. A critical temperature exists for Au nanobelts to transform from initial <100> nanobelt to final <110> nanobelt. The mechanism of the reorientation is the slip and spread of dislocation through the nanobelt under compressive stress caused by tensile surface-stress components.
[1] Kang J W and Hwang H J 2001 Nanotechnology 12295 [2] Wang J and Huang H C 2006 Appl. Phys. Lett. 88203112 [3] Shen M, Wei H L, Wang J and Liu Z L 2006 Chin. Phys.Lett. 23 2721 [4] Kondo Y and Takayanagi K 1997 Phys. Rev. Lett. 793455 [5] Kondo Y, Ru Q and Takayanagi K 1999 Phys. Rev. Lett. 82 751 [6] Hasmy A and Medina E 2002 Phys. Rev. Lett. 88096103-1 [7] Diao J K, Gall K, and Dunn M L 2003 Nat. Mater. 2 656 [8] Diao J K, Gall K and Dunn M L 2004 Phys. Rev. B 70 075413 [9] Van Hove M A, Koestner R J, Stair P C, Biberian J P,Kesmodel L L, Bartos I and Somorjai G A 1981 Surf. Sci. 103189 [10] Yamazaki K, Takayanagi K, Tanishiro Y and Yagi K 1988 Surf. Sci. 199 595 [11] Fiorentini V, Methfessel M and Schoffler M 1993 Phys.Rev. Lett. 71 1051 [12] Binnig G K, Rohrer H, Gerber C and Stoll E 1984 Surf.Sci. 144 321 [13] Gibbs D, Ocko B M, Zehner D M and Mochrie S G J 1998 Phys. Rev. B 38 7303
2007, Vol. 24 
