论文标题
超越自发反应模拟器：应用于GAN金属有机蒸气相的应用
Beyond ab initio reaction simulator: an application to GaN metalorganic vapor phase epitaxy
论文作者
论文摘要
为了开发定量反应模拟器，使用应用于GAN金属有机蒸气相表达系统的高分辨率飞行时间质谱（TOF-MS）数据进行数据同化。从头开始将知识纳入优化，不仅可以成功地再现Ch $ _4 $（杂质前体）的浓度作为客观变量，而且也已知的反应途径。模拟结果显示GAH $ _3 $是GAN的前体的显着产生，在TOF-MS实验中很难检测到。我们提出的方法预计将适用于其他应用物理领域，这些物理领域需要定量预测，而这些预测超出了从头算反应率。
To develop a quantitative reaction simulator, data assimilation was performed using high-resolution time-of-flight mass spectrometry (TOF-MS) data applied to GaN metalorganic vapor phase epitaxy system. Incorporating ab initio knowledge into the optimization successfully reproduces not only the concentration of CH$_4$ (an impurity precursor) as an objective variable but also known reaction pathways. The simulation results show significant production of GaH$_3$, a precursor of GaN, which has been difficult to detect in TOF-MS experiments. Our proposed approach is expected to be applicable to other applied physics fields that require quantitative prediction that goes beyond ab initio reaction rates.
