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Molecular Dynamics Simulation of Nanoparticle Chain Aggregate Sintering

机译:纳米粒子链骨料烧结的分子动力学模拟

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Sintering of silicon nanoparticle chain aggregates are investigated using molecular dynamics (MD) simulations at 1500K, which is about melting temperature at the size range we tested. The straight chain aggregates consist of upto 40 particles and the primary particles of 2.5 to 5nm sizes are considered. The sintering time increases with increase the total volume of the chain aggregate or with increase the exposed initial surface area of the chain. A mathematical model was developed to describe the dynamics of sintering of chain aggregates. The model was able to predict the sintering time with excellent agreement with the results obtained from MD simulations. We also studied the chain aggregate that has a secondary branch coming out from the edge of the primary branch (L-shape) and from the middle of the primary branch (T-shape). In general, sintering time changes as much as 30% of that of a straight chain which contains the same volume of particles.
机译:使用在1500K的分子动力学(MD)模拟中研究了硅纳米颗粒链聚集体的烧结,这是我们测试的尺寸范围内的熔化温度。直链骨料由高达40个颗粒组成,均考虑为2.5至5nm尺寸的初级颗粒。烧结时间随着链骨料的总体积或增加链条的初始表面积而增加。开发了一种数学模型来描述链骨料烧结的动态。该模型能够预测与从MD模拟获得的结果的良好一致性的烧结时间。我们还研究了从主要分支(L形)的边缘和主要分支(T形)的边缘出来的次要分支的链骨。通常,烧结时间随着含有相同体积的粒子的直链的30%而变化。

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