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Similarity Between Amorphous and Crystalline Phases: The Case of TiO2.

Published version
Peer-reviewed

Type

Article

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Authors

Mocanu, Felix C 
Csányi, Gábor 

Abstract

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 TiO2, all assembled out of TiO6 or TiO7 polyhedral building blocks, to liquid and amorphous TiO2 in a quantitative two-dimensional similarity plot. We find high structural similarity between a model of amorphous TiO2, obtained by ab initio molecular-dynamics, and the B-TiO2 crystalline polymorph. The general approach presented here sheds new light on a long-standing controversy in the structural theory of amorphous solids.

Description

Keywords

0303 Macromolecular and Materials Chemistry

Journal Title

J Phys Chem Lett

Conference Name

Journal ISSN

1948-7185
1948-7185

Volume Title

9

Publisher

American Chemical Society (ACS)
Sponsorship
Engineering and Physical Sciences Research Council (EP/L015552/1)
Isaac Newton Trust (17.08(c))
Leverhulme Trust (ECF-2017-278)
EPSRC (1502879)
Feodor Lynen Fellowship from the Alexander von Humboldt Foundation, Isaac Newton Trust 16.24(n)