First-principles calculations of X-ray absorption spectra for warm dense   methane

doi:10.1063/1.4986028

CORC > 北京大学 > 工学院

	First-principles calculations of X-ray absorption spectra for warm dense methane
	Li, Zi ; Wang, Cong ; Li, Dafang ; Kang, Wei ; Zhang, Ping
刊名	PHYSICS OF PLASMAS
	2017
关键词	MOLECULAR-DYNAMICS FUNCTIONAL THEORY DIAMOND FORMATION NEXAFS SPECTRA GIANT PLANETS URANUS HYDROCARBONS NEPTUNE DISSOCIATION TEMPERATURES
DOI	10.1063/1.4986028
英文摘要	X-ray absorption spectrum is a powerful tool for atomic structure detection on materials under extreme conditions. Here, we perform first-principles molecular dynamics and X-ray absorption spectrum calculations for warm dense methane under thermodynamical conditions along a Hugoniot curve. From the molecular dynamics trajectories, the detailed atomic structures are examined for each condition. The carbon K-shell X-ray absorption spectrum is calculated, and its change with temperature and pressure is discussed. The methane systems under extreme conditions may contain radicals CHx (x = 1,2,3), molecules CH4, and carbon chains CmHn (m, n> 1). These various products show quite different contributions to the total X-ray spectrum due to the different atomic and electronic structures. The change of the total X-ray spectrum along the Hugoniot curve is then attributed to the change of the products induced by the temperature and pressure. Some clear signatures on the X-ray absorption spectrum under different thermodynamical conditions are proposed, which provide useful information for future X-ray experiments. Published by AIP Publishing.; Science Challenge Project [TZ2016001]; National Natural Science Foundation of China (NSFC) [11625415, 11775031, 11504025, 11274019, 11475031, 11675024]; NSFC-NSAF [U1530258, U1530113]; foundation of President of Chinese Academy of Engineering Physics [2014-1-036]; foundation for Development of Science and Technology of China Academy of Engineering Physics [2015B0102022]; SCI(E); ARTICLE; 9; 24
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/470973]
专题	工学院
推荐引用方式 GB/T 7714	Li, Zi,Wang, Cong,Li, Dafang,et al. First-principles calculations of X-ray absorption spectra for warm dense methane[J]. PHYSICS OF PLASMAS,2017.
APA	Li, Zi,Wang, Cong,Li, Dafang,Kang, Wei,&Zhang, Ping.(2017).First-principles calculations of X-ray absorption spectra for warm dense methane.PHYSICS OF PLASMAS.
MLA	Li, Zi,et al."First-principles calculations of X-ray absorption spectra for warm dense methane".PHYSICS OF PLASMAS (2017).