纳米铝杆拉伸过程的分子动力学模拟

Research of nano-aluminium-bar's mechanical behavior with molecular dynamics simulations

应用嵌入原子势(EAM)和分子动力学方法对纳米单晶铝杆在外载荷作用下的原子滑移、位错等形变行为做了一些现象分析和研究.研究发现在势能曲线有明显抖动的地方对应的时间步刚好有滑移产生,说明滑移机制在纳米铝杆塑性变形过程中起着非常重要的作用.

By using the molecular dynamics combining the EAM potential,we simulated mechanical be-havior of nano-aluminium-bar under tensile load along [100]crystal orientations at three different tem-peratures.Combining with average atom potential verse MD time step curve,we described the mechani-cal performance of nano-aluminium-bar.Research results show that slippage mechanism plays an impor-tant role in the plastic deformation and the potential curves change diagnostically at the MD step of slip-page.