铝酸盐水泥矿物结构与性能的量子化学计算研究

计算物理 ›› 1998, Vol. 15 ›› Issue (6): 757-760.

铝酸盐水泥矿物结构与性能的量子化学计算研究

李北星¹, 冯修吉¹, 闵新民²

1. 武汉工业大学材料科学与工程学院 430070;
2. 武汉工业大学新材料研究所 430070

收稿日期:1997-09-23 出版日期:1998-11-25 发布日期:1998-11-25
作者简介:李北星,男,28,博士,武汉水利电力大学建材教研室430072
基金资助:
国家教委博士点学科基金资助课题

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

Li Beixing¹, Feng Xiuji¹, Min Xinmin²

1. College of Materials Science and Engineering, Wuhan University of Technology, 430070;
2. Research Institute for Advanced Materials, Wuhan University of Technology, 430070

Received:1997-09-23 Online:1998-11-25 Published:1998-11-25

摘要/Abstract

摘要： 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。

关键词: 铝酸盐水泥矿物, 化学键, 水化活性, 量子化学计算

Abstract: 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.

Key words: Aluminate cement minerals, chemical bond, hydration activity, quantum chemistry calculation

中图分类号:

李北星, 冯修吉, 闵新民. 铝酸盐水泥矿物结构与性能的量子化学计算研究[J]. 计算物理, 1998, 15(6): 757-760.

Li Beixing, Feng Xiuji, Min Xinmin. STUDIES ON QUANTUM CHEMISTRY CALCULATIONS OF STRUCTURE AND PROPERTIES OF ALUMINATE CEMENT MINERALS[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 1998, 15(6): 757-760.

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