Ab initio study of shock compressed oxygen

doi:10.1063/1.3402497

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	Ab initio study of shock compressed oxygen
	Wang, Cong ; Zhang, Ping
刊名	journal of chemical physics
	2010
关键词	ab initio calculations dissociation electron spin polarisation equations of state metal-insulator transition molecular dynamics method oxygen shock wave effects AUGMENTED-WAVE METHOD EQUATION-OF-STATE LIQUID DEUTERIUM HIGH-PRESSURE HIGH-DENSITY NITROGEN MOLECULES IODINE FLUID KBAR
DOI	10.1063/1.3402497
英文摘要	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.; Physics, Atomic, Molecular & Chemical; SCI(E); EI; 4; ARTICLE; 15; 132
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/243888]
专题	工学院
推荐引用方式 GB/T 7714	Wang, Cong,Zhang, Ping. Ab initio study of shock compressed oxygen[J]. journal of chemical physics,2010.
APA	Wang, Cong,&Zhang, Ping.(2010).Ab initio study of shock compressed oxygen.journal of chemical physics.
MLA	Wang, Cong,et al."Ab initio study of shock compressed oxygen".journal of chemical physics (2010).