The distribution of Al （j） and the structural units distribution of Qi T in calcium aluminosilicate melts were studied by means of molecular dynamics simulation. The results show that provided there exists lower-fie...The distribution of Al （j） and the structural units distribution of Qi T 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 Qi T with chemical composition shift was also extracted, showing that as Ca2+ exists, the distributions of Qi Si, Qi Al or Qi T 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 phenomena of the negative charge redundancy of AlO4 and location of network modifier with charge-compensated function in aluminosilicate melts.展开更多
文摘The distribution of Al （j） and the structural units distribution of Qi T 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 Qi T with chemical composition shift was also extracted, showing that as Ca2+ exists, the distributions of Qi Si, Qi Al or Qi T 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 phenomena of the negative charge redundancy of AlO4 and location of network modifier with charge-compensated function in aluminosilicate melts.
