Similarity Between Amorphous and Crystalline Phases: The Case of TiO2.
The journal of physical chemistry letters
American Chemical Society (ACS)
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Mavračić, J., Mocanu, F., Deringer, V., Csányi, G., & Elliott, S. (2018). Similarity Between Amorphous and Crystalline Phases: The Case of TiO2.. The journal of physical chemistry letters, 9 (11), 2985-2990. https://doi.org/10.1021/acs.jpclett.8b01067
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.
Feodor Lynen Fellowship from the Alexander von Humboldt Foundation, Isaac Newton Trust 16.24(n)
Isaac Newton Trust (17.08(c))
Leverhulme Trust (ECF-2017-278)
External DOI: https://doi.org/10.1021/acs.jpclett.8b01067
This record's URL: https://www.repository.cam.ac.uk/handle/1810/283145
Attribution 4.0 International
Licence URL: https://creativecommons.org/licenses/by/4.0/