Sementa Luca, Barcaro Giovanni, Monti Susanna, Carravetta Vincenzo
CNR.IPCF, via Moruzzi 1, 56124 Pisa, Italy.
Phys Chem Chem Phys. 2018 Jan 17;20(3):1707-1715. doi: 10.1039/c7cp07583a.
Melting and sintering of silicon nanoparticles are investigated by means of classical molecular dynamics simulations to disclose the dependence of modelling on the system type, the simulation procedure and interaction potential. The capability of our parametrization of a reactive force field ReaxFF to describe such processes is assessed through a comparison with formally simpler Stillinger-Weber and Tersoff potentials, which are frequently used for simulating silicon-based materials. A substantial dependence of both the predicted melting point and its variation as a function of the nanoparticle size on the simulation model is also highlighted. The outcomes of the molecular dynamics simulations suggest that the trend of the nanoparticulate sintering/coalescence time vs. temperature could provide a valid tool to determine the melting points of nanoparticles theoretically/experimentally.
通过经典分子动力学模拟研究了硅纳米颗粒的熔化和烧结过程，以揭示建模对系统类型、模拟程序和相互作用势的依赖性。通过与形式上更简单的Stillinger-Weber势和Tersoff势进行比较，评估了我们对反应力场ReaxFF进行参数化以描述此类过程的能力，这两种势常用于模拟硅基材料。还强调了预测熔点及其随纳米颗粒尺寸变化对模拟模型的显著依赖性。分子动力学模拟结果表明，纳米颗粒烧结/聚结时间与温度的关系趋势可为从理论上/实验上确定纳米颗粒的熔点提供一个有效的工具。
