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首页> 外文期刊>The Journal of Chemical Physics >Dependence of a cooling rate on structural and vibrational properties of amorphous silicon: A neural network potential-based molecular dynamics study
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Dependence of a cooling rate on structural and vibrational properties of amorphous silicon: A neural network potential-based molecular dynamics study

机译：冷却率对非晶硅结构和振动性质的依赖性：基于神经网络潜在的分子动力学研究

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摘要

Amorphous materials have variable structural order, which has a significant influence on their electronic, transport, and thermal properties. However, this difference in structure has rarely been investigated by atomistic modeling. In this study, a high-quality machine-learning-based interatomic potential was used to generate a series of atomic structures of amorphous silicon with different degrees of disorder by simulated cooling from the melt with different cooling rates (10(11)-10(15) K/s). We found that the short- and intermediate-range orders are enhanced with decreasing cooling rate, and the influence of the structural order change is in excellent agreement with the experimental annealing process in terms of the structural, energetic, and vibrational properties. In addition, by comparing the excess energies, structure factors, radial distribution functions, phonon densities of states, and Raman spectra, it is possible to determine the corresponding theoretical model for experimental samples prepared with a certain method and thermal history.
机译：无定形材料具有可变的结构秩序，对其电子，运输和热性能产生显着影响。然而，通过原子模型很少研究结构的这种差异。在这项研究中，通过使用不同的冷却速率模拟冷却（10（11）-10（10（11）-10（10（11）-10（10（11）-10（）通过模拟从熔体进行模拟冷却来产生具有不同无定形硅的一系列原子结构，以不同的冷却速率（10（11）-10（ 15）k / s）。我们发现，随着冷却速率的降低，方便和中档订单增强，结构顺序变化的影响与结构，精力充沛和振动性能方面的实验退火过程非常一致。另外，通过比较多余的能量，结构因素，径向分布函数，声子密度和拉曼光谱，可以确定用一定方法和热历史制备的实验样品的相应理论模型。

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