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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Size-Dependent Thermal Behaviors of 5-Fold Twinned Silver Nanowires: A Computational Study
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Size-Dependent Thermal Behaviors of 5-Fold Twinned Silver Nanowires: A Computational Study

机译:5倍孪晶银纳米线的尺寸依赖性热行为:计算研究

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摘要

The melting behaviors of silver nanowires (AgNWs) were investigated by molecular dynamics (MD) simulations using the 2nn-modified embedded-atom method potential (2nn-MEAM) during a temperature elevation process from 0 to 1500 K. Four AgNWs with diameters of 1.6, 2.4, 4.8, and 10 nm were considered, and these nanowire structures with 5-fold twinned boundaries were constructed according to the experimental observations. The melting point of bulk Ag predicted by the two-phase method is about 1280 K, which is very close to the experimental result of 1234 K, indicating the 2nn-MEAM potential can accurately reflect the thermal behavior of Ag material. For AgNWs, the melting points will significantly decrease from 1250 to 790 K as the AgNW diameters decrease from 10 to 1.6 nm. According to the variations of surface atom square displacement (SD) profiles at different temperatures, it is found that the premelting behaviors could be efficiently investigated for all S-fold twinned AgNWs before their melting temperatures. In addition, this phenomenon is very different from those of Ag single-crystal nanoparticles with diameters smaller than 8 nm, which melt at their melting temperatures without passing a surface premelting stage. The difference in thermal behaviors between the AgNWs and Ag single-crystal nanoparticles can be attributed to the twinned boundaries (TBs) within AgNWs.
机译:通过分子动力学(MD)模拟,使用2nn修饰的嵌入原子方法电势(2nn-MEAM)在从0到1500 K的温度升高过程中研究了银纳米线(AgNW)的熔化行为。四个直径为1.6的AgNW分别考虑了2.4、4.8和10nm,并根据实验观察结果构建了具有5倍孪晶边界的纳米线结构。两相法预测的块状Ag的熔点约为1280 K,与1234 K的实验结果非常接近,表明2nn-MEAM电势可以准确反映Ag材料的热行为。对于AgNW,随着AgNW直径从10 nm减小到1.6 nm,熔点将从1250显着降低到790K。根据不同温度下表面原子平方位移(SD)曲线的变化,发现可以有效地研究所有S折叠孪晶AgNW在其熔化温度之前的预熔化行为。另外,该现象与直径小于8nm的Ag单晶纳米颗粒的现象非常不同,所述Ag单晶纳米颗粒在其熔融温度下熔融而不经过表面预熔融阶段。 AgNWs和Ag单晶纳米颗粒之间的热行为差异可以归因于AgNWs中的孪生边界(TBs)。

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