High-precision equation of state data for TiO2: A structural analog of SiO2

被引：13

作者：

Duwal, Sakun ^{[1
]}

McCoy, Chad A. ^{[1
]}

Weck, Philippe F. ^{[1
]}

Kalita, Patricia ^{[1
]}

Hanshaw, Heath L. ^{[1
]}

Cochrane, Kyle ^{[1
]}

Ao, Tommy ^{[1
]}

Root, Seth ^{[1
]}

机构：

[1] Sandia Natl Labs, Albuquerque, NM 87125 USA

来源：

PHYSICAL REVIEW B | 2020年 / 102卷 / 02期

关键词：

GENERALIZED GRADIENT APPROXIMATION; MATERIALS SCIENCE; RUTILE; COMPRESSION; PRESSURE; BEHAVIOR; HUGONIOT;

D O I：

10.1103/PhysRevB.102.024105

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The high-pressure response of titanium dioxide (TiO2) is of interest because of its numerous industrial applications and its structural similarities to silica (SiO2). We used three platforms-Sandia's Z machine, Omega Laser Facility, and density-functional theory-based quantum molecular dynamics (QMD) simulations-to study the equation of state (EOS) of TiO2 at extreme conditions. We used magnetically accelerated flyer plates at Sandia to measure Hugoniot of TiO2 up to pressures of 855 GPa. We used a laser-driven shock wave at Omega to measure the shock temperature in TiO2. Our Z data show that rutile TiO2 reaches 2.2-fold compression at a pressure of 855 GPa and Omega data show that TiO2 is a reflecting liquid above 230 GPa. The QMD simulations are in excellent agreement with the experimental Hugoniot in both pressure and temperature. A melt curve for TiO2 is also proposed based on the QMD simulations. The combined experimental results show TiO2 is in a liquid at these explored pressure ranges and is not highly incompressible as suggested by a previous study.

引用

页数：10

共 62 条

[1] High-pressure behavior of TiO2 as determined by experiment and theory [J].