Non-hexagonal ice at hexagonal surfaces: the role of lattice mismatch
Non-hexagonal ice at hexagonal surfaces: the role of lattice mismatch
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DOI：
10.1039/c2cp23438f
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发表时间：
2012-01-01
影响因子：
3.3
通讯作者：
Michaelides, Angelos
中科院分区：
文献类型：
--
作者：
Cox, Stephen J.;Kathmann, Shawn M.;Michaelides, Angelos
人们早就知道，冰核通常是在异物表面异质地进行的。然而，在微观层面上，人们对一种材料的哪些性质决定了其成核效果知之甚少。这项工作侧重于长期存在的、概念上简单的观点，即散装冰和底层基质之间良好的晶体匹配所起的作用。我们使用宏正则蒙特卡罗方法在表面产生第一层水，发现传统的非均相成核观点不能充分解释水可能在表面形成的结构阵列。我们发现，为了描述形成的结构，衬底和最近邻氧-氧距离之间的良好匹配比与体冰晶格常数的良好匹配是更好的描述符。
It has long been known that ice nucleation usually proceeds heterogeneously on the surface of a foreign body. However, little is known at the microscopic level about which properties of a material determine its effectiveness at nucleating ice. This work focuses on the long standing, conceptually simple, view on the role of a good crystallographic match between bulk ice and the underlying substrate. We use grand canonical Monte Carlo to generate the first overlayer of water at the surface and find that the traditional view of heterogeneous nucleation does not adequately account for the array of structures that water may form at the surface. We find that, in order to describe the structures formed, a good match between the substrate and the nearest neighbour oxygen-oxygen distance is a better descriptor than a good match to the bulk ice lattice constant.