铝酸盐水泥矿物结构与性能的量子化学计算研究

用量子化学的电荷自洽离散变分Xα(SCC-DV-Xα)计算方法研究了CaO-Al₂O₃系统五种水泥矿物的结构、性能与化学键之间的关系及固溶的杂质离子Na⁺对矿物性能的影响。计算结果表明:Ca-O共价键强度的次序是C₃A < C₁₂A₇ < CA < CA₂ < CA₆,且各矿物的Ca-O键强度都小于它们的Al-O键强度,与相应的水泥矿物水化活性的实验结果一致。Na⁺固溶于C₃A结构后使其Al-O键增强,水化活化能变大,态密度减小,被认为是Na⁺降低C₃A水化活性的主要原因。

STUDIES ON QUANTUM CHEMISTRY CALCULATIONS OF STRUCTURE AND PROPERTIES OF ALUMINATE CEMENT MINERALS

SCC-DV-Xα computational method of quantum chemistry is used to study the relationship among structure, property and chemical bond of five cement minerals in the system CaO-Al₂O₃, as well as the effect of sodium ion entering into its lattice on property of the mineral. The calculated results show that the order of Ca-O covalent bond strength is C₃A < C₁₂A₇ < CA < CA₂ < CA₆,and the strength of their Ca-O bonds is all less than that of the Al-O bonds, which are consistent with the experimental results of hydration activity of the corresponding cement minerals. After sodium ion entering into the structure of C₃A, Al-O bonds will be strengthened, the hydraulic activation energy is increased, and the density of states is decreased. These are believed as the main reasons for the decrease of hydration activity of doped C₃A.