High-Pressure Phase Diagram of the Ti-O System

被引：11

作者：

Li, Kun ^{[1
]}

Wang, Junjie ^{[1
]}

Oganov, Artem R. ^{[2
]}

机构：

[1] Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Shaanxi, Peoples R China

[2] Skolkovo Inst Sci & Technol, Moscow 143026, Russia

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2021年 / 12卷 / 23期

基金：

中国国家自然科学基金;

关键词：

X-RAY-DIFFRACTION; STRUCTURE PREDICTION; ANATASE; POTASSIUM; ELECTRIDE; STABILITY; CHEMISTRY; PHOTOCATALYSIS; TRANSITION; SODIUM;

D O I：

10.1021/acs.jpclett.1c01133

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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: P2(1)/c-TiO3, I4/mmm-Ti3O2, Imm2-Ti5O2, and R3-Ti12O5. We also showed that the high-pressure P6m2-TiO phase is an electride.

引用

页码：5486 / 5493

页数：8

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