CVDプロセスにおける多重スケール解析 : 第2報, 分子間ポテンシャルモデルの拡張(流体工学,流体機械)

概要

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Chemical vapor deposition (CVD) process composes a complex system, where chemical reaction and heat and mass transfer interact with each other. And these macro-scale phenomena are deeply related to the micro-scale mechanics. Hence, multi-scale analysis is required to understand these complicated interactions. In the previous report, the practical methodology for the multi-scale analysis of reactive rarefied gas flow was proposed. And as the first step of the analysis, the new pair potential model of SiH_4 molecule was constructed using ab initio molecular orbital calculations. However, the interactions between SiH_4 and other species were not considered in the previous report though SiH_4 is seeded into buffer gas in the most of the processes. Hence, we extend the potential model to SiH_4/H_2 system in this report. First, the potential parameters for Si-H and H-H interaction are determined by the molecular orbital calculations of SiH_4-H_2 pair. Next, the Si-Si parameters are determined from the SiH_4-SiH_4 pair. In this manner, the new pair potential model that has the common parameter to SiH_4-H_2 and SiH_4-SiH_4 interaction is constructed. The validity of the model is evaluated from the calculation of SiH_4 viscosity by the molecular dynamics simulations. The result shows the good agreement between the experiments and the model.
一般社団法人日本機械学会の論文
2003-05-25