CVDプロセスにおける多重スケール解析 : 第3報,全衝突断面積及び散乱角モデルの構築(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 new pair potential model for SiH_4-H_2 and SiH_4-SiH_4 interaction was successfully determined using ab initio molecular orbital calculations. And the validity of the model was evaluated by calculating the viscosity of SiH_4 using the molecular dynamics simulations. The result shows the good agreement between the experiments and the numerical calculations. As the next step of the multi-scale analysis, the total cross section model and the scattering angle model for SiH_4/H_2 system are constructed in this report. Many binary collisions for SiH_4-H_2 and SiH_4-SiH_4 are calculated by classical trajectory (CT) calculations with the various initial conditions. Through the statistical analysis, the total collision cross section model is constructed as a function of the relative translational energy only. And the probabilistic scattering model for polyatomic molecules is developed by modifying the classical scattering theory. At last, the validity of these models is confirmed through the comparison of the differential cross section.
一般社団法人日本機械学会の論文
2003-05-25