摘要
用量子化学的自洽场离散变分Ｘａ方法对β，γ－Ｃ２Ｓ的结构与特性进行了研究，计算结果表明：β，γ－Ｃ２Ｓ中Ｓｉ－Ｏ键的强弱相差不大；β－Ｃ２Ｓ水化活性高于γ－Ｃ２Ｓ的本质原因在于其离子键较弱。
The structure and characteristic of β and γ dicalcium silicate (C2S), cement clinker minerals, have been studied by self-consistent-field discrete variational Xa method(SCF-DV-Xa), one of the quantum chemistry calculating methods. The results show that there is less difference of Si-O bond between β and γ-C2S, the non-regular octahedra of [CaO6] with distortion is more stable than the regular one without distortion, and the main reason why β-C2S possesses higher hydraulic reactivity than γ-C2S lies in the weaker Ca-O inoic bond in β-C2S.
关键词
量子化学计算
硅酸二钙
水泥
and γ-C_2S
structure and characteristic
quantum chemistry calculating
