A high-pressure study of cryolite Na<sub>3</sub>AlF<sub>6</sub>: synchrotron radiation X-ray diffraction and ab initio calculation

YANG Jing1 GU Tingting1 ZHU Feng1 WU Xiang1 QIN Shan1 LIU Jing2 LI Xiaodong2 1

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A high-pressure study of cryolite Na₃AlF₆: synchrotron radiation X-ray diffraction and ab initio calculation

更新时间：2021-03-05

- A high-pressure study of cryolite Na₃AlF₆: synchrotron radiation X-ray diffraction and ab initio calculation
- NUCLEAR TECHNIQUES Vol. 34, Issue 6, (2011)
- 作者机构：
  
  1. 造山带与地壳演化教育部重点实验室北京大学地球与空间科学学院
  2. 中国科学院高能物理研究所同步辐射室
- 作者简介：
- 基金信息：
  
  北京正负电子对撞机国家实验室同步辐射装置重点课题(VR-09024);国家自然科学基金(40972029)资助
- DOI：
  CLC： P575.5
- Published：01 June 2011
- 稿件说明：
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[1]杨晶,顾婷婷,朱峰,巫翔,秦善,刘景,李晓东.冰晶石(Na_3AlF_6)的高压研究:同步辐射X射线衍射和第一性原理计算[J].核技术,2011,34(06):406-410.

YANG Jing1 GU Tingting1 ZHU Feng1 WU Xiang1 QIN Shan1 LIU Jing2 LI Xiaodong2 1. A high-pressure study of cryolite Na₃AlF₆: synchrotron radiation X-ray diffraction and ab initio calculation[J]. Nuclear techniques, 2011, 34(6): 406-410.
[1]杨晶,顾婷婷,朱峰,巫翔,秦善,刘景,李晓东.冰晶石(Na_3AlF_6)的高压研究:同步辐射X射线衍射和第一性原理计算[J].核技术,2011,34(06):406-410. DOI：

YANG Jing1 GU Tingting1 ZHU Feng1 WU Xiang1 QIN Shan1 LIU Jing2 LI Xiaodong2 1. A high-pressure study of cryolite Na₃AlF₆: synchrotron radiation X-ray diffraction and ab initio calculation[J]. Nuclear techniques, 2011, 34(6): 406-410. DOI：

摘要

用金刚石对顶砧高压装置和同步辐射X射线衍射法研究了冰晶石结构的相变以及压缩性质

实验最高压力39.7 GPa。原位X射线衍射实验表明

冰晶石在高压下发生结构畸变。由于实验精度的限制

无法进行高压相结构解析。对于低压相冰晶石

随着压力升高

晶胞体积逐渐被压缩

采用二阶Birch-Murnaghan状态方程拟合

固定体积模量微商K0’=4

得到体积模量K0=69（1）GPa;采用三阶Birch-Murnaghan状态方程拟合得到常压下的体积模量K0=77（4）GPa

与体积模量微商K0’=3.1（4）。理论计算结果印证了实验数据的准确性

即具有相吻合的状态方程参数及轴压缩率。

Abstract

The structural phase transition and compressibility of cryolite under high pressure up to 39.7 GPa were studied by using in-situ synchrotron X-ray diffraction with a diamond anvil cell at BSRF.The experimental results show that the structure of low-pressure phase can be distorted at the high-pressure

but further structural refinement was impossible due to limit of the experimental resolution.For cryolite

the unit cell volume decreased smoothly with increasing pressures.The pressure-related variation of unit cell volume was analyzed by Birch-Murnaghan equations of state(EoS)

obtaining a bulk modulus(K0) of 77(4) GPa and its pressure derivative(K0’) 3.1(4)

and the K0 turn to be 69(1) GPa while the K0’ was fixed at 4.Results from theoretical simulations are well consistent with those from experiments with similar EoS parameters and the axial compressibility.

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Related Author

HUANG Rong1 LAI Xiaojing1 QIN Shan1 WU Xiang1 LI Yanchun2 LIU Jing2 YANG Ke3 1

赖潇静

秦善

巫翔

李延春

刘景

杨科

WU Yichu

Related Institution

中国科学院上海应用物理研究所

Key Laboratory of Orogenic Belts and Crustal Evolution,Ministry of Education,School of Earth and Space Sciences,Peking University,Beijing 100871,China) 2

中国科学院高能物理研究所同步辐射实验室

School of Physics and Technology, Hubei Key Laboratory of Nuclear Solid State Physics, Wuhan University

Institute of Particle Physics and Key Laboratory of Quark and Lepton Physics (MOS), Central China Normal University

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A high-pressure study of cryolite Na3AlF6: synchrotron radiation X-ray diffraction and ab initio calculation

DOI：

摘要

Abstract

关键词

Keywords

references

A high-pressure study of cryolite Na₃AlF₆: synchrotron radiation X-ray diffraction and ab initio calculation