The properties of mullite-glass and mullite-mullite interfaces have been investigated at 1800 K by molecular dynamics (MD) simulation and high-resolution TEM. The simulation showed that mullite-glass interfaces typically have much lower interfacial energies than mullite-mullite interfaces, which results from the structural flexibility of the glass and associated accommodation of interfacial mismatch. The (110)-glass interface has the lowest energy of all interfaces studied, which is consistent with the observed dominance of this interface in experimental mullite-glass samples examined by TEM. The simulation shows that the interfacial energies of the (100)-glass and (010)-glass interfaces are higher than that those of the (001)-glass interface, so [100] and [010] would be expected to be the dominant growth directions. However, the growth of mullite in glass occurs predominantly in the [001] direction. This apparent discrepancy can be explained by the fact that growth in the [100] and [010] directions is limited by the slow growth of (110) plane (i.e., [110] direction), which facilitates [001] growth, which is confirmed by the TEM data.

中文翻译：

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莫来石-玻璃和莫来石-莫来石界面：通过分子动力学（MD）模拟和高分辨率TEM进行分析

通过分子动力学（MD）模拟和高分辨率TEM研究了莫来石-玻璃和莫来石-莫来石界面的性质。该模拟显示，莫来石-玻璃界面通常具有比莫来石-莫来石界面低得多的界面能，这是由于玻璃的结构柔性和相关的界面失配引起的。在所有研究的界面中，（110）-玻璃界面的能量最低，这与通过TEM检测的实验莫来石-玻璃样品中观察到的该界面的优势相一致。仿真表明，（100）-玻璃和（010）-玻璃界面的界面能高于（001）-玻璃界面的界面能，因此[100]和[010]有望成为主导增长方向。然而，玻璃中莫来石的生长主要发生在[001]方向。这种明显的差异可以通过以下事实来解释：[100]和[010]方向的生长受到（110）平面（即[110]方向）缓慢生长的限制，这有助于[001]的生长，即由TEM数据证实。