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Energetics and atomic relaxations of Cu nanowires: the effect of local strain and cross-sectional area

机译：铜纳米线的能量和原子弛豫：局部应变和横截面积的影响

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We have calculated the activation energies for several single atom and vacancy diffusion processes on Cu nanowires with the axial orientation of < 100 >, using the nudged elastic band technique based on the interaction potential obtained from the embedded atom method. It is shown that the dimer-initiated local strain and its relief at the transition state have a significant effect on the characteristics of self-surface diffusion mechanisms on nanowires. Contrary to the case for cylindrical multishell-type Cu nanowires, the vacancy formation energy for rectangular nanowires is maximum in the core region and is nearly zero at the corner of the nanowire. In addition, the activation energy barriers for the vacancy diffusion processes taking place in the core region are found to be higher than those occurring near the corner of the nanowire. Our calculations further show that the vacancy diffusion processes taking place near the corner of the wire are dictated by the lower coordination of the surrounding atoms. From the structural investigation of nanowires, we have also established that multilayer relaxations for rectangular nanowires with smaller cross-sectional area cannot be defined.
机译：我们基于嵌入原子方法获得的相互作用势，使用微动弹性带技术，计算了轴向取向为<100>的Cu纳米线上几个单个原子和空位扩散过程的活化能。结果表明，二聚体引发的局部应变及其在过渡态的缓释对纳米线上自表面扩散机制的特性具有重要影响。与圆柱形多壳型Cu纳米线的情况相反，矩形纳米线的空位形成能在核心区域最大，在纳米线的拐角处几乎为零。另外，发现用于在核区域中发生的空位扩散过程的活化能垒比在纳米线的拐角附近发生的那些高。我们的计算进一步表明，在金属丝拐角附近发生的空位扩散过程是由周围原子的较低配位决定的。从纳米线的结构研究中，我们还确定了无法定义横截面较小的矩形纳米线的多层弛豫。

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