金纳米线拉伸行为的分子动力学模拟

Molecular dynamics simulation of gold nanowires under tensile loading

采用分子动力学方法模拟了不同截面尺寸金纳米线的拉伸力学行为。计算结果表明:相同长度的金纳米线弹性模量随着截面尺寸的减小而减小,而其屈服强度随着截面尺寸的减小而增大,并且发生屈服推迟现象。应力—应变曲线与形变过程相对应。在弹性变形阶段,纳米线形变不显著;随着应变量的增加,发现纳米线出现大量堆垛层错。

This paper presents numerical simulations of gold nanowires under tensile loading at various section cross sizes with molecular dynamics simulation.The simulation results from our work show that for the same length,the elastic modulus decreases with decreasing sizes of cross-sections,while yielding stress increases with decreasing sizes of cross-sections of gold nanowires and the yielding delays.The deformation of gold nanowire is consistent with the stress strain curve.The deformation of gold nanowire is not notable in the elastic part of the stress-strain curve and stacking faults substantially emerge in the gold nanowire with increasing strain rate.