Very-high-temperature molecular dynamics -: art. no. 016403

被引：139
|
作者：
Lambert, F [1 ]
Clérouin, J [1 ]
Zérah, G [1 ]
机构：
[1] CEA, DAM Ile de France, Dept Phys Theor & Appl, F-91680 Bruyeres Le Chatel, France
来源：
PHYSICAL REVIEW E | 2006年 / 73卷 / 01期
关键词：
D O I：
10.1103/PhysRevE.73.016403
中图分类号：
O35 [流体力学]; O53 [等离子体物理学];
学科分类号：
070204 ; 080103 ; 080704 ;
摘要：
It is shown that a modified scheme of density functional theory, using the Thomas-Fermi kinetic energy functional for the electrons, is well suited to perform very-high-temperature molecular dynamics simulations on high-Z elements. As an example, iron on the principal Hugoniot is simulated up to 5 keV and 5 times the normal density, giving an equation of state in agreement with current models. Ionic structure is obtained and is given to an excellent level of precision by the structure of the one-component plasma computed for a coupling parameter corresponding to Thomas-Fermi ionization.
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页数：5
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