Ab initio study of shock compressed oxygen.
Quantum molecular dynamic simulations are introduced to study the shock compressed oxygen. The principal Hugoniot points derived from the equation of state agree well with the available experimental data. With the increase in pressure, molecular dissociation is observed. Electron spin polarization determines the electronic structure of the system under low pressure, while it is suppressed at the pressure higher than 30 GPa. Particularly, nonmetal-metal transition and optical properties of shock compressed oxygen are also discussed.
Wang
Cong
C
LCP, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088, People's Republic of China.
Zhang
Ping
P
D056004:Molecular Dynamics Simulation; D010100:Oxygen / Q000737:chemistry*; D011312:Pressure; D011789:Quantum Theory
D010100:Oxygen