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 CH4 (an impurity precursor) as an objective variable but also known reaction pathways. The simulation results show significant production of GaH3, 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.
@article{arxiv.2210.11748,
title = {Beyond ab initio reaction simulator: an application to GaN metalorganic vapor phase epitaxy},
author = {Akira Kusaba and Shugo Nitta and Kenji Shiraishi and Tetsuji Kuboyama and Yoshihiro Kangawa},
journal= {arXiv preprint arXiv:2210.11748},
year = {2022}
}