采用原子镶嵌势函数模拟单晶纳米铝丝在受单向拉伸时的变形破坏过程,分析了纳米铝丝的力学性能及微缺陷形成与演化过程.模拟表明纳米金属丝在无外载荷状态存在本征应力,原子缺陷从自由表面开始向内部扩展.自由表面发射位错,位错的移动消耗能量导致了纳米丝的塑性,自由表面原子的不稳定运动降低了纳米丝的强度.模拟得到单晶铝纳米丝的弹性模量和断裂强度,证明纳米丝的破坏从能量平衡角度符合Griffith断裂理论.
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