Dependence of a cooling rate on structural and vibrational properties of amorphous silicon: A neural network potential-based molecular dynamics study.
Dependence of a cooling rate on structural and vibrational properties of amorphous silicon: A neural network potential-based molecular dynamics study.
复制标题
冷却速率对非晶硅结构和振动特性的依赖性：基于神经网络势的分子动力学研究。
作者：
Wenwen Li;Y. Ando
非晶材料具有可变的结构顺序，这对其电子、输运和热性能有重要影响。然而，这种结构差异很少被原子模型研究。在本研究中，利用高质量的基于机器学习的原子间势，从不同冷却速率（1011-1015 K/s）的熔体中模拟冷却，生成了一系列具有不同无序程度的非晶硅原子结构。研究发现，随着冷却速率的降低，短阶和中阶都得到了增强，并且在结构、能量和振动性能方面，结构阶变化的影响与实验退火过程非常吻合。此外，通过比较多余能量、结构因子、径向分布函数、态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。
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 (1011-1015 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.
影响因子：
8.6
作者：
Bartok, Albert P.;Payne, Mike C.;Csanyi, Gabor
通讯作者：
Csanyi, Gabor