高温奥氏体γ-Fe-C晶胞的价电子结构计算

Valence Electron Structure Calculation of γ-Fe-C Unit Cell in High Temperature Austenite

利用自建的高温奥氏体γ-Fe-C晶胞价电子结构计算模型,通过研究碳的质量分数为0.4%的奥氏体在900℃时的价电子结构,表明温度可以明显影响奥氏体价电子结构。随着温度的升高,晶格常数增大,Fe原子向较低杂阶迁移,各键的共价电子对数nα及价电子结构中的相结构因子(nA、Σnc、FDC)均出现了不同程度的下降。进一步研究表明,在高温下相结构因子(nA、Σnc、FCD)随碳含量增加呈指数下降。

Using a new valence electron structure(VES) calculation model of high temperature austenite,the VES of Fe-0.4%C austenite at 900 ℃ was investigated.The results show that the influence of temperature on VES is remarkable.With increasing temperature,the lattice constant increases,however,the hybridization states of iron atoms are lowered.Moreover,the number of covalent electron pairs on the covalent bond(nα) and VES parameters(nA,Σnc,FDC) will fall in varying degrees.The further investigation indicates that the VES parameters(nA,Σnc,FDC) will decrease exponentially with increasing carbon content at high temperature.