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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Ice XI: Not That Ferroelectric
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Ice XI: Not That Ferroelectric

机译：冰十一：不是铁电的

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摘要

Ice XI, the proton-ordered phase of ordinary ice, features aligned water dipoles. It can be synthesized under laboratory conditions at T ~ 72 K. Recently, speculations on ice XI in the solar system and the role of its possibly large electric fields in planetary formation have appeared in the literature. We have studied the energetics of ice Ih proton configurations using finite ice slabs and periodic supercell density functional theory (DFT) calculations, while properly taking into account the depolarization field associated with increasing proton order. The depolarization field, not taken into account in previous DFT calculations, dominates the energetics, making the existence of ferroelectric ice unlikely. A single order parameter is shown to describe both the surface dangling-bond configuration and the overall polarization state of the slab. According to our calculations, doping ice with alkali hydroxides or placing it in contact with a metal surface stabilizes a net alignment of water molecule dipoles. However, this occurs only at the nonpolarized limit, and the composite systems have no net polarization. Thus, ice XI is antiferroelectric in nature, although it could contain small oppositely polarized domains.
机译：Ice XI是普通冰的质子有序相，具有排列成偶极的水偶极子。它可以在实验室条件下于T〜72 K合成。最近，关于冰XI在太阳系中的猜测以及可能的大电场在行星形成中的作用已在文献中出现。我们已经使用有限的冰平板和周期性的超细胞密度泛函理论（DFT）计算研究了冰Ih质子构型的能量学，同时适当考虑了与质子阶数增加相关的去极化场。在以前的DFT计算中没有考虑到去极化场，它主导了高能学，使得铁电冰不可能存在。示出了一个单阶参数来描述表面的悬空键构型和平板的整体极化状态。根据我们的计算，用碱金属氢氧化物掺杂冰或使其与金属表面接触可稳定水分子偶极子的净排列。但是，这仅在非极化极限下发生，并且复合系统没有净极化。因此，尽管冰十一可能包含小的相反极化畴，但它实际上是反铁电的。

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