First-principles calculations of K-shell X-ray absorption spectra for   warm dense nitrogen

doi:10.1063/1.4951022

CORC > 北京大学 > 工学院

	First-principles calculations of K-shell X-ray absorption spectra for warm dense nitrogen
	Li, Zi ; Zhang, Shen ; Wang, Cong ; Kang, Wei ; Zhang, Ping
刊名	PHYSICS OF PLASMAS
	2016
关键词	FLUID NITROGEN POLYMERIC NITROGEN MOLECULAR-DYNAMICS LIQUID-NITROGEN SPECTROSCOPY TEMPERATURE PRESSURE PHASE GPA
DOI	10.1063/1.4951022
英文摘要	X-ray absorption spectrum is a powerful tool for atomic structure detection on warm dense matter. Here, we perform first-principles molecular dynamics and X-ray absorption spectrum calculations on warm dense nitrogen along a Hugoniot curve. From the molecular dynamics trajectory, the detailed atomic structures are examined for each thermodynamical condition. The K-shell X-ray absorption spectrum is calculated, and its changes with temperature and pressure along the Hugoniot curve are discussed. The warm dense nitrogen systems may contain isolated nitrogen atoms, N-2 molecules, and nitrogen clusters, which show quite different contributions to the total X-ray spectrum due to their different electron density of states. The changes of X-ray spectrum along the Hugoniot curve are caused by the different nitrogen structures induced by the temperature and the pressure. Some clear signatures on X-ray spectrum for different thermodynamical conditions are pointed out, which may provide useful data for future X-ray experiments. Published by AIP Publishing.; National Natural Science Foundation of China (NSFC) [11504025, 11275032, 11274019, 11475031]; NSFC-NSAF Foundation [U1530258, U1530113]; Foundation of President of Chinese Academy of Engineering Physics [2014-1-036]; SCI(E); EI; ARTICLE; zhang_ping@iapcm.ac.cn; 5; 23
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/437309]
专题	工学院
推荐引用方式 GB/T 7714	Li, Zi,Zhang, Shen,Wang, Cong,et al. First-principles calculations of K-shell X-ray absorption spectra for warm dense nitrogen[J]. PHYSICS OF PLASMAS,2016.
APA	Li, Zi,Zhang, Shen,Wang, Cong,Kang, Wei,&Zhang, Ping.(2016).First-principles calculations of K-shell X-ray absorption spectra for warm dense nitrogen.PHYSICS OF PLASMAS.
MLA	Li, Zi,et al."First-principles calculations of K-shell X-ray absorption spectra for warm dense nitrogen".PHYSICS OF PLASMAS (2016).