Effect of pressure on the thermal expansion of MgO up to 200~GPa |
| |
Authors: | Sun Xiao-Wei Liu Zi-Jiang Chen Qi-Feng Song Ting and Wang Cheng-Wei |
| |
Institution: | School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, China; Department of Physics, Lanzhou City University, Lanzhou 730070, China; Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China; College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, China |
| |
Abstract: | Constant temperature and pressure molecular dynamics
(MD) simulations are performed to investigate the thermal
expansivity of MgO at high pressure, by using effective
pair-wise potentials which consist of Coulomb, dispersion, and
repulsion interactions that include polarization effects through the
shell model (SM). In order to take into account non-central forces
in crystals, the breathing shell model (BSM) is also introduced into
the MD simulation. We present a comparison between the volume
thermal expansion coefficient α dependences of pressure P
at 300 and 2000~K that are obtained from the SM and BSM potentials
and those derived from other experimental and theoretical methods in
the case of MgO. Compared with the results obtained by using the SM
potentials, the MD results obtained by using BSM potentials are more
compressible. In an extended pressure and temperature range, the α
value is also predicted. The properties of MgO in a
pressure range of 0--200~GPa at temperatures up to 3500~K are summarized. |
| |
Keywords: | molecular dynamics simulation volume thermal expansion
coefficient MgO high pressure |
本文献已被 维普 等数据库收录! |
| 点击此处可从《中国物理 B》浏览原始摘要信息 |
| 点击此处可从《中国物理 B》下载免费的PDF全文 |
|