Effect of pressure on the thermal expansion of MgO up to 200 GPa
Effect of pressure on the thermal expansion of MgO up to 200 GPa
复制标题
压力对 MgO 热膨胀（高达 200 GPa）的影响
DOI：
10.1088/1674-1056/18/11/064
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发表时间：
2009-11
影响因子：
1.7
通讯作者：
X. W. Sun
中科院分区：
文献类型：
--
作者：
T. Song;C. W. Wang;Q. F. Chen;Z. J. Liu;X. W. Sun
通过使用由库仑相互作用、色散相互作用和排斥相互作用组成的有效成对势，进行恒温恒压分子动力学（MD）模拟来研究氧化镁在高压下的热膨胀系数。
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.
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影响因子：
2.4
作者：
P. P. Ewald-P.
通讯作者：
P. P. Ewald-P.
影响因子：
5
作者：
BELONOSHKO, AB
通讯作者：
BELONOSHKO, AB
影响因子：
4
作者：
Xiangxing Xia;Jingwei Xiao
通讯作者：
Xiangxing Xia;Jingwei Xiao
影响因子：
2
作者：
C. Gear
通讯作者：
C. Gear
影响因子：
2.9
作者：
HOOVER, WG
通讯作者：
HOOVER, WG