摘要
本文运用自由能最小法研究了Ar-C-H-O-Si体系的化学平衡,以国际流行的广义简约梯度软件GBG-2为优化模块编制了求解复杂化学平衡的软件ZGRG,计算表明ZGRG具有很好的收敛性能.对Ar-C-H-O-Si体系的计算表明,SiC从活性氧化向惰性氧化的转变分压(P(o2),P(H2O))随温度的增加而增加,同时本文还将计算结果与其他研究者的实验结果进行了比较,并对造成计算值与实验值差异的原因进行了分析.
The thermodynamic equilibrium of Ar-C-H-O-Si system has been studied by minimizing Gibbs free energy of the system. A program named ZGRG, which is based on the Generalized Reduced Gradient algorithm with good convergeuce, is applied to calculate chemical equilibrium of this system. The calculated results show that the oxygen transition partial pressure increases with increasing temperature of the system. The difference between the calculated and experimental data are discussed.
出处
《计算机与应用化学》
CAS
CSCD
1996年第2期91-96,共6页
Computers and Applied Chemistry
基金
863高技术项目
关键词
自由能最小法
化学平衡
碳化硅
氧化
Gibbs free energy minimization
Chemical equilibrium
Active oxidation
Passive oxidation
Silicon carbide