论文标题
来自具有神经进化电位的广泛原子模拟的黑色，蓝色和紫罗兰色磷烯的可变热传输
Variable thermal transport in black, blue, and violet phosphorene from extensive atomistic simulations with a neuroevolution potential
论文作者
论文摘要
磷具有不同的化学键，甚至以二维形式有三种稳定的同素异源：黑磷烯（黑-P），蓝磷烯（蓝-P）和紫罗兰磷烯（Violet-P）。由于这些结构的复杂性，因此没有为它们开发有效和准确的经典间原子间潜力。在本文中，我们为这些同素型开发了有效的机器学习神经进化电位模型，并将其应用于通过广泛的分子动力学（MD）模拟来研究它们的热传输。基于均质的非平衡MD方法，预计导热率为$ 12.5 \ pm 0.2 $（Black-p Black-p in Armchair Direction），$ 78.4 \ pm 0.4 $ 0.4 $（Black-P in Zigzag Direction），$ 128 \ $ pm 3 $（蓝色P）和$ 2.36 \ pm 0.05 $（averet-pm 0.05 $（averet-pps）） $ \ mathrm {wm^{ - 1} k^{ - 1}} $。这些同素异形体中有显着不同导热率值的根本原因是通过频谱分解，呼应子本本和声子参与率来揭示的。在外部拉伸应变下，黑色P和Violet-P中的热导率是有限的，而蓝-P中的导热率由于弯曲声子分散剂的线性化而显得无限，从而增加了声子在零频率极限中的平均自由路径。
Phosphorus has diverse chemical bonds and even in its two-dimensional form there are three stable allotropes: black phosphorene (Black-P), blue phosphorene (Blue-P), and violet phosphorene (Violet-P). Due to the complexity of these structures, no efficient and accurate classical interatomic potential has been developed for them. In this paper, we develop an efficient machine-learned neuroevolution potential model for these allotropes and apply it to study thermal transport in them via extensive molecular dynamics (MD) simulations. Based on the homogeneous nonequilibrium MD method, the thermal conductivities are predicted to be $12.5 \pm 0.2$ (Black-P in armchair direction), $78.4 \pm 0.4$ (Black-P in zigzag direction), $128 \pm 3$ (Blue-P), and $2.36 \pm 0.05$ (Violet-P) $\mathrm{Wm^{-1}K^{-1}}$. The underlying reasons for the significantly different thermal conductivity values in these allotropes are unraveled through spectral decomposition, phonon eigenmodes, and phonon participation ratio. Under external tensile strain, the thermal conductivity in black-P and violet-P are finite, while that in blue-P appears unbounded due to the linearization of the flexural phonon dispersion that increases the phonon mean free paths in the zero-frequency limit.
