CVDプロセスにおける多重スケール解析 : 第1報,SiH₄分子間ポテンシャルの構築(流体工学,流体機械)

抄録

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 micro-scale mechanics. Hence, multi-scale analysis is required to understand these complicated interactions. As the first step of the analysis, we constructed the new site-site potential model of SiH₄ molecules by ab initio molecular orbital calculations at MP 2/Aug-cc-pVTZ level. Potential parameters of Si-Si, Si-H and H-H interaction for rigid silane molecules were successfully obtained by the least square method after decomposing the energy into repulsion and dispersion term. Result of molecular dynamics simulation with the new potential model showed that it was good agreement with the experimental viscosity coefficient.