Structural disorder, sublattice melting, and thermo-elastic properties of anti-perovskite Li3OBr under high pressure and temperature

Zhang, Jianzhong1; Wang, Liping2,3,4; Zhu, Jinlong2,3,4; Zhao, Yusheng2,3,4

2020-08-24

10.1063/5.0018714

APPLIED PHYSICS LETTERS   影响因子和分区

0003-6951

1077-3118

In situ synchrotron x-ray diffraction experiments were conducted in the system Li-O-Br at pressures up to 6.5GPa and temperatures up to the melting points. The thermal equation of state determined from the P-V-T measurements indicates that crystalline anti-perovskite Li3OBr exhibits similar thermo-elastic properties to common salts. At temperatures that are 50-75 degrees C below the crystal melting, a pre-melting behavior was inferred based on weakened Bragg intensity and a substantial increase in the diffuse scattering. Concurrent with the onset of pre-melting, an anomalous increase in the lattice volume was observed and is interpreted as anion sublattice disorder. These findings support previous ab initio molecular dynamics simulations based on a simple anion interchange mechanism, indicating that structural disorder below crystal melting temperature can be a main driving force for Li-sublattice melting and superionic transition in the Li3OBr anti-perovskite.

SCI ; EI

英语

NI论文

其他

National Nuclear Security Administration of U.S. Department of Energy[89233218CNA000001]

Physics

Physics, Applied

WOS:000567454700004

AMER INST PHYSICS

20203609137480

Molecular dynamics ; Equations of state ; Thermoelasticity ; Elasticity ; Bromine compounds ; Lithium compounds ; Melting point

Minerals:482.2 ; Physical Chemistry:801.4 ; Physical Properties of Gases, Liquids and Solids:931.2

PHYSICS

Web of Science

1.Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM 87545 USA
2.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Guangdong, Peoples R China
3.Southern Univ Sci & Technol, Acad Adv Interdisciplinary Studies, Shenzhen 518055, Guangdong, Peoples R China
4.Southern Univ Sci & Technol, Guangdong Hong Kong Macao Joint Lab Photon Therma, Shenzhen 518055, Guangdong, Peoples R China

Zhang, Jianzhong,Wang, Liping,Zhu, Jinlong,et al. Structural disorder, sublattice melting, and thermo-elastic properties of anti-perovskite Li3OBr under high pressure and temperature[J]. APPLIED PHYSICS LETTERS,2020,117(8).

Zhang, Jianzhong,Wang, Liping,Zhu, Jinlong,&Zhao, Yusheng.(2020).Structural disorder, sublattice melting, and thermo-elastic properties of anti-perovskite Li3OBr under high pressure and temperature.APPLIED PHYSICS LETTERS,117(8).

Zhang, Jianzhong,et al."Structural disorder, sublattice melting, and thermo-elastic properties of anti-perovskite Li3OBr under high pressure and temperature".APPLIED PHYSICS LETTERS 117.8(2020).