Development and application of new kinetic theory for thermal oxidation of silicon replacing the Deal-Grove model

建立了一个新的硅热氧化通用速率方程。该速率方程适用于干氧和湿氧环境中的氧化过程，并解释了在干氧化过程中观察到的一个长期悬而未决的问题--氧压与非线性的关系。用分子动力学方法模拟了氧化硅和氧化锗薄膜的原子结构，研究了薄膜的结构弛豫机制、氧化剂分子的扩散行为、应力分布、热输运和声子模衰减过程。

A new general rate equation for thermal oxidation of silicon was formulated. The rate equation is applicable to oxidation processes in dry and wet oxygen ambient, and explains a long-pending problem of a nonlinear oxygen pressure dependency observed in the dry oxidation. Atomistic structures of silicon oxide and germanium oxide films were modeled by means of molecular dynamics, through which the structural relaxation mechanism, diffusion behavior of oxidant molecules, stress distribution, heat transport and phonon mode decay processes are investigated.