Fusion of Stacked Nanowires: From Atomistic to Analytical Models
Fusion of Stacked Nanowires: From Atomistic to Analytical Models
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DOI：
10.1002/adts.202100104
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发表时间：
2021-07
影响因子：
3.3
通讯作者：
H. Devaraj;Md. Naim Jahangir;Zhongwei Gao;Chih-hung Chang;R. Malhotra
中科院分区：
文献类型：
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作者：
H. Devaraj;Md. Naim Jahangir;Zhongwei Gao;Chih-hung Chang;R. Malhotra
金属纳米线（NW）的融合对于制造印刷器件越来越感兴趣。对具有非正交轴的垂直堆叠的银纳米线（NW）在热熔合期间的NW间颈部生长进行原子模拟，这是在应用中常见的几何配置。令人惊讶的是，发现融合期间高NW旋转加速了NW间瘤颈生长，超出了传统几何参数的解释范围。旋转调节的表面扩散和位错的产生被认为是罪魁祸首的机制，并被证明是占主导地位的初始NW取向的不同制度。受这些原子观察的启发，制定并验证了NW间颈生长的原始分析模型。该模型准确地预测了颈部生长的不寻常趋势，计算量比原子模拟少六个数量级。此外，它可以处理非等温的温度历史超过毫秒的时间尺度的纳米线直径高达100纳米，一个能力，是超越了典型的原子模拟。纳米级颈部生长的空间差异对随机堆积的NW组件的性质的影响，以及该模型在合理设计和处理印刷的多NW组件用于一系列应用中的基础作用进行了讨论。
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.