First-principles calculations of K-shell x-ray absorption spectra for warm dense ammonia

doi:10.1088/1674-1056/abdb1b

Abstract The x-ray absorption spectroscopy is a powerful tool for the detection of thermodynamic conditions and atomic structures on warm dense matter. Here, we perform first-principles molecular dynamics and x-ray absorption spectrum calculations for warm dense ammonia, which is one of the major constituents of Uranus and Neptune. The nitrogen K-shell x-ray absorption spectrum (XAS) is determined along the Hugoniot curve, and it is found that the XAS is a good indicator of the prevailing thermodynamic conditions. The atomic structures at these conditions are ascertained. Results indicate that the ammonia could dissociate to NH_x (x=0, 1, or 2) fragments and form nitrogen clusters, and the ratios of these products change with varying conditions. The contributions to the XAS from these products show quite different characteristics, inducing the significant change of XAS along the Hugoniot curve. Further model simulations imply that the distribution of the peak position of atomic XAS is the dominant factor affecting the total XAS.

Keywords: first-principles warm dense x-ray absorption spectrum ammonia

Received: 24 November 2020
Revised: 05 January 2021
Accepted manuscript online: 13 January 2021

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	78.70.Dm	(X-ray absorption spectra)
	61.05.cj	(X-ray absorption spectroscopy: EXAFS, NEXAFS, XANES, etc.)

Fund: Project supported by the National Key Research and Development Program of China (Grant No. 2017YFA0403200), the National Natural Science Foundation of China (Grant Nos. 11775031, 11975058, 11625415, and 11675024), and the Science Challenge Project (Grant No. TZ2016001).

Corresponding Authors: Cong Wang, Ping Zhang
E-mail: wang_cong@iapcm.ac.cn;zhang_ping@iapcm.ac.cn

Cite this article:

Zi Li(李孜), Wei-Jie Li(李伟节), Cong Wang(王聪), Dafang Li(李大芳), Wei Kang(康炜), Xian-Tu He(贺贤土), and Ping Zhang(张平) First-principles calculations of K-shell x-ray absorption spectra for warm dense ammonia 2021 Chin. Phys. B 30 057102

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First-principles calculations of K-shell x-ray absorption spectra for warm dense ammonia

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