TY - JOUR
T1 - High-Pressure Phase Diagram of the Ti-O System
AU - Li, Kun
AU - Wang, Junjie
AU - Oganov, Artem R.
N1 - Publisher Copyright:
© 2021 American Chemical Society.
PY - 2021/6/17
Y1 - 2021/6/17
N2 - 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 R3¯ -Ti12O5. We also showed that the high-pressure P6¯ m2-TiO phase is an electride.
AB - 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 R3¯ -Ti12O5. We also showed that the high-pressure P6¯ m2-TiO phase is an electride.
UR - https://www.scopus.com/pages/publications/85108385780
U2 - 10.1021/acs.jpclett.1c01133
DO - 10.1021/acs.jpclett.1c01133
M3 - 文章
C2 - 34086460
AN - SCOPUS:85108385780
SN - 1948-7185
VL - 12
SP - 5486
EP - 5493
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
IS - 23
ER -