Ab initio simulations of dense liquid deuterium:: Comparison with gas-gun shock-wave experiments -: art. no. 014101

被引：90
|
作者：
Bonev, SA [1 ]
Militzer, B [1 ]
Galli, G [1 ]
机构：
[1] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA
来源：
PHYSICAL REVIEW B | 2004年 / 69卷 / 01期
关键词：
D O I：
10.1103/PhysRevB.69.014101
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We present first-principles molecular-dynamics simulations of the equation of state of liquid deuterium up to eightfold compression and temperatures between 2000 and 20 000 K. We report significant technical improvements over previous density-functional calculations leading to excellent agreement with gas gun shock wave measurements, which have provided well established experimental data for the deuterium Hugoniot. The principal Hugoniot is further investigated by performing simulations with rigid deuterium molecules. We also compute the double-shock Hugoniot curve and compare calculated and measured reshock temperatures.
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