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arXiv 0901.1092cond-mat.mtrl-sci
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预应变单晶铜薄膜层错诱发位错湮灭的分子动力学模拟

Molecular-dynamics simulations of stacking-fault-induced dislocation annihilation in pre-strained ultrathin single-crystalline copper films

Kedarnath Kolluri, M. Rauf Gungor, Dimitrios Maroudas

摘要:

我们报告的大规模分子动力学(MD)模拟的结果,在双轴拉伸应变下的预应变单晶纳米尺度厚的面心立方(fcc)铜薄膜的动态变形。我们的研究结果表明,堆垛层错,这是大量存在于面心立方金属,可能会发挥重要的作用,在小体积结构的面心立方金属位错的解离,交叉滑移,并最终湮灭。潜在的机制是通过扩展位错内部和之间的相互作用介导的,这些相互作用导致肖克莱部分位错的湮灭或完全位错的形成。我们的研究结果表明,在小体积结构与超薄膜几何形状,由一个机制以外的位错逃逸到自由表面的位错饥饿,并强调几何形状在确定金属小体积结构的机械响应的重要作用。

英文摘要:

We report results of large-scale molecular-dynamics (MD) simulations of dynamic deformation under biaxial tensile strain of pre-strained single-crystalline nanometer-scale-thick face-centered cubic (fcc) copper films. Our results show that stacking faults, which are abundantly present in fcc metals, may play a significant role in the dissociation, cross-slip, and eventual annihilation of dislocations in small-volume structures of fcc metals. The underlying mechanisms are mediated by interactions within and between extended dislocations that lead to annihilation of Shockley partial dislocations or formation of perfect dislocations. Our findings demonstrate dislocation starvation in small-volume structures with ultra-thin film geometry, governed by a mechanism other than dislocation escape to free surfaces, and underline the significant role of geometry in determining the mechanical response of metallic small-volume structures.

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