Fusion of Stacked Nanowires: From Atomistic to Analytical Models,Advanced Theory and Simulations

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Fusion of Stacked Nanowires: From Atomistic to Analytical Models
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2021-07-11 , DOI: 10.1002/adts.202100104
Harish Devaraj ₁ , Md. Naim Jahangir ₁ , Zhongwei Gao ₂ , Chih‐hung Chang ₂ , Rajiv Malhotra ₁

Affiliation

Fusion of metallic nanowires (NWs) is of increasing interest for fabricating printed devices. Atomistic simulations of inter-NW neck growth during thermal fusion of vertically stacked silver nanowires (NWs) with nonorthogonal axes are performed, a geometric configuration that is commonly seen in applications. High NW rotation during fusion is uncovered surprisingly and found that it accelerates inter-NW neck growth beyond that explainable by conventional geometric arguments. Rotation-regulated surface diffusion and dislocation generation are found to be the culpable mechanisms and are shown to be dominant in distinct regimes of initial NW orientation. Motivated by these atomistic observations, an original analytical model of inter-NW neck growth is formulated and validated. The model accurately predicts the unusual trends in neck growth with six orders of magnitude lesser computational effort than atomistic simulations. Further, it can handle nonisothermal temperature histories over millisecond time scales for NWs up to 100 nm in diameter, a capability that is beyond the reach of typical atomistic simulations. The impact of the revealed spatial disparity of nanoscale neck growth on the properties of random-packed NW assemblies, and the foundational role of the model in rational design and processing of printed multi-NW assemblies for a range of applications are discussed.

中文翻译：

堆叠纳米线的融合：从原子模型到分析模型

金属纳米线 (NW) 的融合对于制造印刷设备越来越受到关注。对垂直堆叠的银纳米线 (NW) 与非正交轴进行热融合期间 NW 间颈部生长的原子模拟，这是应用中常见的几何配置。令人惊讶地发现融合过程中的高 NW 旋转，并发现它加速了 NW 间颈部生长，超出了传统几何参数所能解释的范围。发现旋转调节的表面扩散和位错生成是罪魁祸首的机制，并且在初始 NW 方向的不同制度中占主导地位。受这些原子观察的启发，制定并验证了 NW 间颈部生长的原始分析模型。该模型准确预测颈部生长的异常趋势，计算量比原子模拟少六个数量级。此外，它可以处理直径达 100 nm 的纳米线在毫秒时间尺度上的非等温温度历史，这是典型原子模拟无法达到的能力。讨论了所揭示的纳米级颈部生长的空间差异对随机堆积 NW 组件特性的影响，以及该模型在合理设计和处理一系列应用的印刷多 NW 组件中的基本作用。一种超出典型原子模拟能力的能力。讨论了所揭示的纳米级颈部生长的空间差异对随机堆积 NW 组件特性的影响，以及该模型在合理设计和处理一系列应用的印刷多 NW 组件中的基本作用。一种超出典型原子模拟能力的能力。讨论了所揭示的纳米级颈部生长的空间差异对随机堆积 NW 组件特性的影响，以及该模型在合理设计和处理一系列应用的印刷多 NW 组件中的基本作用。

更新日期：2021-08-07

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