Hexagonal boron nitride (hBN) has attracted significant attention as a two-dimensional (2D) material due to its unique structure and properties. In this paper, we investigated the gas-phase reactions between B₂H₆ and NH₃ and the reaction pathways potentially leading to the synthesis of hBN by using ReaxFF-based reactive molecular dynamics (MD) simulations. From the hundreds of chemical reaction pathways observed in these MD simulations, we extracted a highly reduced chemical kinetic model to describe the gas-phase mixture evolution in chemical vapor deposition of hBN using B₂H₆ and NH₃ as precursors. The intent is to integrate this chemical model into future computational fluid dynamics (CFD) simulations of actual hBN deposition testing and production reactors to provide enhanced insights for experimental synthesis processes and reactor optimization. The chemical model of this study will serve as a stepping stone for large-scale simulations.

中文翻译：

---

利用反应分子动力学探索化学气相沉积 NH3/B2H6 系统中的气相化学反应

六方氮化硼（hBN）作为一种二维（2D）材料由于其独特的结构和性能而引起了广泛的关注。在本文中，我们利用基于ReaxFF 的反应分子动力学(MD) 模拟研究了B ₂ H ₆和NH ₃之间的气相反应以及可能导致六方氮化硼合成的反应途径。从这些MD模拟中观察到的数百个化学反应路径中，我们提取了高度简化的化学动力学模型来描述使用B ₂ H ₆和NH ₃作为前驱体的六方氮化硼化学气相沉积中的气相混合物演化。目的是将这种化学模型集成到未来实际六方氮化硼沉积测试和生产反应器的计算流体动力学 (CFD) 模拟中，为实验合成过程和反应器优化提供增强的见解。这项研究的化学模型将作为大规模模拟的垫脚石。