Monte Carlo simulation of breaking of gold nanowires

2019-10-30 04:32:46

potential breaking nanowires atomic elongation

责任者: Tanimori, S.;Ishida, K.;Sueoka, O.;Shimamura, S. 单位: Venture Bus. Lab., Yamaguchi Univ., Ube, Japan 来源出处: Journal of the Physical Society of Japan(J. Phys. Soc. Jpn. (Japan)),1999/11/,68(11):3556-61 摘要: We have simulated the breaking process of Au nanowires using the Monte Carlo method. Nanowires for the simulation consist of atomic layers perpendicular to the [001] axis cut out from the FCC lattice. We have stretched the nanowires and have followed the relaxation of atomic arrangements during elongation of the wires at 300 and 600 K. The Morse potential has been used as an interatomic potential. The simulations show that the elongation of nanowires proceeds in alternating elastic and yielding stages up to the last moment of breaking. Each elastic stage is the elongation due to an increase in interlayer spacings, and each yielding stage corresponds to an abrupt slipping event of several atoms on the {111} plane. Each slipping event causes an increase in the number of layers perpendicular to the wire axis. The nanowires break at a smaller strain at 600 K than at 300 K because of thermal atomic motions in the neck of the wire 关键词: elongation;gold;Monte Carlo methods;Morse potential;nanostructured materials;nanowire breaking;Monte Carlo simulation;atomic relaxation;elongation;Morse potential;interatomic potential;interlayer spacing;thermal atomic motions;300 K;600 K;Au