Mavračić Juraj, Mocanu Felix C, Deringer Volker L, Csányi Gábor, Elliott Stephen R
J Phys Chem Lett. 2018 Jun 7;9(11):2985-2990. doi: 10.1021/acs.jpclett.8b01067. Epub 2018 May 21.
Amorphous and crystalline materials differ in their long-range structural order. On the other hand, short-range order in amorphous and crystalline materials often appears similar. Here, we use a recently introduced method for obtaining quantitative measures for structural similarity to compare crystalline and amorphous materials. We compare seven common crystalline polymorphs of TiO, all assembled out of TiO or TiO polyhedral building blocks, to liquid and amorphous TiO in a quantitative two-dimensional similarity plot. We find high structural similarity between a model of amorphous TiO, obtained by ab initio molecular-dynamics, and the B-TiO crystalline polymorph. The general approach presented here sheds new light on a long-standing controversy in the structural theory of amorphous solids.
非晶态材料和晶体材料在其长程结构有序性方面存在差异。另一方面，非晶态材料和晶体材料中的短程有序性通常看起来相似。在此，我们使用一种最近引入的用于获得结构相似性定量度量的方法，来比较晶体材料和非晶态材料。我们在定量二维相似性图中，将由TiO或TiO多面体构建块组装而成的TiO的七种常见晶体多晶型物，与液态和非晶态TiO进行比较。我们发现，通过从头算分子动力学获得的非晶态TiO模型与B-TiO晶体多晶型物之间具有高度的结构相似性。本文提出的通用方法为非晶态固体结构理论中一个长期存在的争议带来了新的启示。
