CAJ | 학술논문

The distribution of Al(j) and the structural units distribution of QiT in calcium aluminosilicate melts were studied by means of molecular dynamics simulation. The results show that provided there exists lower-field strength cation relative to Al3+ , such as alkaline and alkaline earth metals, Al will be four-coordinated but not six-coordinated. Meanwhile, if there exist a large number of higher-field strength cations such as Si4+ and little lower-field strength cation, six-coordinated aluminum will be formed. The relation of structural units distribution of QiT with chemical composition shift was also extracted, showing that as Ca2+ exists, the distributions of QiSi, QiAl or QiT have the similar changing trend with the variation of component. Because of high-temperature effect, the Al-tetrahedral units in melts are greatly active and unstable and there exist dynamic transforming equilibria of Al(3)→←Al(4) and Al(5)→←Al(4). The three-coordinated oxygen and charge-compensated bridging oxygen are proposed to explain phe-nomena of the negative charge redundancy of AlO4 and location of network modifier with charge-compensated func-tion in aluminosilicate melts.