Similarity Between Amorphous and Crystalline Phases: The Case of TiO2.
Тип публикации: Journal Article
Дата публикации: 2018-05-15
scimago Q1
wos Q1
БС1
SJR: 1.394
CiteScore: 8.7
Impact factor: 4.6
ISSN: 19487185
PubMed ID:
29763315
Physical and Theoretical Chemistry
General Materials Science
Краткое описание
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.
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Mavračić J. et al. Similarity Between Amorphous and Crystalline Phases: The Case of TiO2. // Journal of Physical Chemistry Letters. 2018. Vol. 9. No. 11. pp. 2985-2990.
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Mavračić J., Mocanu F. C., Deringer V. L., Csányi G., Elliott S. Similarity Between Amorphous and Crystalline Phases: The Case of TiO2. // Journal of Physical Chemistry Letters. 2018. Vol. 9. No. 11. pp. 2985-2990.
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TY - JOUR
DO - 10.1021/acs.jpclett.8b01067
UR - https://doi.org/10.1021/acs.jpclett.8b01067
TI - Similarity Between Amorphous and Crystalline Phases: The Case of TiO2.
T2 - Journal of Physical Chemistry Letters
AU - Mavračić, Juraj
AU - Mocanu, Felix C.
AU - Deringer, Volker L.
AU - Csányi, G.
AU - Elliott, S.R
PY - 2018
DA - 2018/05/15
PB - American Chemical Society (ACS)
SP - 2985-2990
IS - 11
VL - 9
PMID - 29763315
SN - 1948-7185
ER -
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BibTex (до 50 авторов)
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@article{2018_Mavračić,
author = {Juraj Mavračić and Felix C. Mocanu and Volker L. Deringer and G. Csányi and S.R Elliott},
title = {Similarity Between Amorphous and Crystalline Phases: The Case of TiO2.},
journal = {Journal of Physical Chemistry Letters},
year = {2018},
volume = {9},
publisher = {American Chemical Society (ACS)},
month = {may},
url = {https://doi.org/10.1021/acs.jpclett.8b01067},
number = {11},
pages = {2985--2990},
doi = {10.1021/acs.jpclett.8b01067}
}
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MLA
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Mavračić, Juraj, et al. “Similarity Between Amorphous and Crystalline Phases: The Case of TiO2..” Journal of Physical Chemistry Letters, vol. 9, no. 11, May. 2018, pp. 2985-2990. https://doi.org/10.1021/acs.jpclett.8b01067.