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、∑nc、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、∑nc、FDC)随碳含量增加呈指数下降.
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