High-Pressure Phase Diagram of the Ti-O System.
Publication type: Journal Article
Publication date: 2021-06-04
scimago Q1
wos Q1
SJR: 1.394
CiteScore: 8.7
Impact factor: 4.6
ISSN: 19487185
PubMed ID:
34086460
Physical and Theoretical Chemistry
General Materials Science
Abstract
Titanium oxides are technologically important compounds. The chemistry of the Ti-O system is quite rich, largely because of the multiple oxidation states that titanium atoms can take. In this work, using a combination of variable-composition evolutionary crystal structure prediction (USPEX code) and data mining (Materials Project), we predicted all of the stable titanium oxides in the pressure range 0-200 GPa and found that 27 compounds can be stable at different pressures. We resolved contradictions between previous works and predicted four hitherto-unknown stable phases: P21/c-TiO3, I4/mmm-Ti3O2, Imm2-Ti5O2, and R3̅-Ti12O5. We also showed that the high-pressure P6̅m2-TiO phase is an electride.
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Metrics
12
Total citations:
12
Citations from 2024:
7
(58%)
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GOST
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Li K., Wang J., Oganov A. R. High-Pressure Phase Diagram of the Ti-O System. // Journal of Physical Chemistry Letters. 2021. Vol. 12. No. 23. pp. 5486-5493.
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Li K., Wang J., Oganov A. R. High-Pressure Phase Diagram of the Ti-O System. // Journal of Physical Chemistry Letters. 2021. Vol. 12. No. 23. pp. 5486-5493.
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RIS
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TY - JOUR
DO - 10.1021/acs.jpclett.1c01133
UR - https://doi.org/10.1021/acs.jpclett.1c01133
TI - High-Pressure Phase Diagram of the Ti-O System.
T2 - Journal of Physical Chemistry Letters
AU - Li, Kun
AU - Wang, Junjie
AU - Oganov, A. R.
PY - 2021
DA - 2021/06/04
PB - American Chemical Society (ACS)
SP - 5486-5493
IS - 23
VL - 12
PMID - 34086460
SN - 1948-7185
ER -
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BibTex (up to 50 authors)
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@article{2021_Li,
author = {Kun Li and Junjie Wang and A. R. Oganov},
title = {High-Pressure Phase Diagram of the Ti-O System.},
journal = {Journal of Physical Chemistry Letters},
year = {2021},
volume = {12},
publisher = {American Chemical Society (ACS)},
month = {jun},
url = {https://doi.org/10.1021/acs.jpclett.1c01133},
number = {23},
pages = {5486--5493},
doi = {10.1021/acs.jpclett.1c01133}
}
Cite this
MLA
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Li, Kun, et al. “High-Pressure Phase Diagram of the Ti-O System..” Journal of Physical Chemistry Letters, vol. 12, no. 23, Jun. 2021, pp. 5486-5493. https://doi.org/10.1021/acs.jpclett.1c01133.
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